Gaussian 09 GINC-KIMIK2020 CBGUSER 000225419 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:6,7,19,20,17,18,12,15,16,11,8,4,14,10,13,5,9,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:40O1NN2CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s3s8;s9;s10s11;s2;s3;s13;s13;s14s15;s14s16;s2;s2;s4;s6;s6;s6;s7;s7;s7;s8;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31412.inp" -scrdir="/scratch/" chk=000225419.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225419 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 9 13 19 20 10 14 5 6 7 21 8 9 22 23 24 25 26 27 10 28 11 12 12 29 30 15 16 17 18 17 31 18 32 33 34 35 36 37 38 39 40 1.2132 1.4251 1.4895 1.4894 1.2965 1.4224 1.5154 1.533 1.5332 1.1265 1.3423 1.5003 1.0951 1.0963 1.0959 1.0961 1.0952 1.0959 1.4844 1.0956 1.4935 1.4867 1.3364 1.0918 1.0937 1.4173 1.415 1.4105 1.4074 1.3885 1.0888 1.391 1.0883 1.0914 1.09 1.1012 1.1046 1.1025 1.1013 1.1026 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 10 5 5 5 6 6 7 4 4 8 4 4 4 22 22 23 4 4 4 25 25 26 5 5 10 1 1 5 3 3 8 9 9 12 10 10 11 2 2 15 3 3 17 13 13 17 13 13 18 14 14 15 14 14 16 2 2 2 35 35 36 2 2 2 38 38 39 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 20 14 6 7 21 7 21 21 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 10 28 28 5 11 11 8 12 12 12 29 29 11 30 30 15 16 16 17 18 18 17 31 31 18 32 32 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.4341 116.4841 111.4364 124.9782 110.6969 110.3117 108.1827 111.5095 107.9223 108.0919 123.3662 116.0304 120.6033 112.1908 111.1882 110.9342 107.541 107.3471 107.4133 111.2398 112.0815 110.9501 107.5409 107.4254 107.3805 122.5938 121.8319 115.5694 122.7501 121.0413 116.2075 116.3388 127.3557 116.3012 122.0815 114.8191 123.0993 121.4824 116.4944 122.0129 120.4862 120.7078 118.5039 117.0689 123.2292 119.4485 120.7708 120.2706 118.9572 120.6904 120.4349 118.8724 120.2359 119.4903 120.2737 120.3282 120.0287 119.6229 113.7914 109.5724 109.4215 108.5643 108.5148 106.7315 113.8156 109.442 109.54 108.4697 108.6166 106.7091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 14 14 10 10 6 6 7 7 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 4 4 9 9 4 4 8 8 5 5 28 28 1 1 5 5 3 3 8 8 9 9 29 29 2 2 16 16 2 2 15 15 3 3 18 18 3 3 17 17 13 13 31 31 13 13 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 10 10 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 15 16 15 16 35 36 37 35 36 37 38 39 40 38 39 40 8 12 17 18 8 9 8 9 8 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 28 10 28 1 11 1 11 3 12 3 12 12 29 12 29 11 30 11 30 10 30 10 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 14 33 14 33 14 34 14 34 26.5169 -159.8905 161.2406 -25.1668 64.5305 -57.2066 -173.9074 -72.3747 165.8883 49.1874 -63.9717 174.4928 57.8257 72.9101 -48.6254 -165.2924 177.2172 -3.5712 134.0364 -51.7897 -59.2068 120.7591 64.6958 -115.3383 -177.2629 2.703 64.65 -55.8287 -175.2964 -58.5626 -179.0412 61.4911 -177.1352 62.3862 -57.0815 56.6344 -63.8048 176.1619 -179.9338 59.6269 -60.4064 -61.4627 178.0981 58.0648 179.4364 0.2744 -0.528 -179.69 -6.0193 173.6054 173.9476 -6.4277 -173.4899 7.2092 5.7208 -173.5801 -173.5881 6.5473 6.7804 -173.0843 173.9151 -7.2282 -6.873 171.9836 -0.0792 -178.8723 179.7742 0.981 173.1867 -6.3773 -0.5449 179.8911 -172.3952 7.049 1.3221 -179.2338 175.8767 -4.289 1.4724 -178.6933 -174.7408 3.619 -0.6988 177.661 -0.8452 179.3218 178.7244 -1.1086 -0.7052 -179.0717 179.8421 1.4756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 65460 LenC2= 10551 LenP2D= 33484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.75D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00137 0.00320 0.00342 0.00379 0.00640 0.00920 0.01235 0.01486 0.01496 0.01559 0.01771 0.01844 0.01921 0.01966 0.01975 0.02015 0.02058 0.02079 0.02131 0.02136 0.02147 0.02181 0.02224 0.02627 0.04138 0.04422 0.04804 0.05193 0.05429 0.05515 0.05604 0.05621 0.05919 0.06982 0.06996 0.07162 0.07255 0.14340 0.15099 0.15471 0.15725 0.15908 0.15949 0.15982 0.15986 0.16005 0.16007 0.16011 0.16021 0.16052 0.16061 0.16083 0.16097 0.16125 0.16257 0.16598 0.17101 0.18817 0.21458 0.21952 0.21995 0.23012 0.23307 0.23674 0.23899 0.24575 0.24990 0.25350 0.25963 0.26651 0.28662 0.29364 0.30565 0.30880 0.31835 0.32236 0.32922 0.32990 0.33182 0.33309 0.33395 0.33453 0.33492 0.33579 0.33830 0.34076 0.34132 0.34155 0.34182 0.34222 0.34234 0.34348 0.34470 0.34594 0.34663 0.34715 0.34743 0.35318 0.36032 0.36840 0.38348 0.40242 0.41435 0.42234 0.44514 0.45105 0.45601 0.48426 0.50418 0.53703 0.58838 0.65835 0.80655 RFO step: Lambda=-6.21682368D-08. 1 2 0.00075698 0.00000030 0.00000019 0.00000005 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 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 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 2.42865 2.63245 2.77939 2.77908 2.54172 2.63452 2.87996 2.94349 2.91687 2.09481 2.60736 2.82003 2.09059 2.08429 2.08985 2.08923 2.09143 2.08848 2.76247 2.06912 2.79120 2.77523 2.59736 2.07151 2.06972 2.71522 2.71356 2.70620 2.71364 2.64056 2.06581 2.64510 2.06650 2.06869 2.06945 2.09431 2.09403 2.08012 2.09542 2.08017 2.09311 2.09764 2.09835 2.08704 2.18949 1.91637 1.98933 1.85837 1.93347 1.85688 1.90319 2.16738 2.04132 2.07446 1.93123 1.93240 1.92240 1.89985 1.88890 1.88790 1.94931 1.94793 1.91790 1.88678 1.88661 1.87259 2.15214 2.11974 2.01072 2.12593 2.10611 2.05047 2.02671 2.20365 2.05153 2.13380 2.02306 2.12589 2.10047 2.07728 2.10261 2.11661 2.11596 2.05032 2.03724 2.20009 2.04159 2.10884 2.10003 2.07420 2.11542 2.09725 2.07026 2.12829 2.04952 2.10506 2.11883 2.08515 2.07637 1.95064 1.94664 1.90996 1.88630 1.88440 1.88364 1.95231 1.90981 1.94506 1.88420 1.88658 1.88361 0.01900 -3.09580 3.14126 0.02647 1.06194 -1.05186 -3.13482 -2.06045 2.10893 0.02597 -1.10395 3.09211 1.01028 2.01843 -0.06869 -2.15052 2.93300 -0.26488 2.68251 -0.56166 -1.82914 1.30484 0.35160 -2.79760 2.45062 -0.69859 1.10991 -0.99814 -3.08546 -1.10266 3.07247 0.98516 3.11429 1.00624 -1.08108 0.95345 -1.16096 3.04705 3.12506 1.01065 -1.06453 -1.12023 3.04855 0.97337 3.07345 -0.02956 -0.06039 3.11979 0.03618 3.13852 -3.11260 -0.01027 -3.10340 0.08937 0.00181 -3.08861 -3.12821 0.04445 0.05218 -3.05836 -3.12994 -0.06878 -0.04534 3.01583 -0.02308 -3.08308 3.08564 0.02564 -3.13193 -0.00692 -0.01617 3.10884 -3.11230 0.05430 0.05510 -3.06147 3.12730 -0.04127 0.07873 -3.08984 -3.07793 -0.01807 -0.03914 3.02072 -0.05182 3.11759 3.10612 -0.00766 -0.02716 -3.08743 3.08979 0.02953 0.00006 0.00004 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00007 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 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 0.00002 -0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00006 -0.00003 -0.00007 0.00013 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00007 -0.00003 0.00002 -0.00001 -0.00005 0.00002 0.00008 -0.00008 0.00003 -0.00003 0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00003 0.00001 0.00006 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 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0.00004 0.00005 -0.00011 -0.00015 -0.00005 -0.00010 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00005 -0.00002 0.00002 0.00011 0.00005 0.00007 0.00009 0.00004 0.00008 -0.00009 0.00013 -0.00016 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00003 0.00005 0.00000 0.00005 0.00000 -0.00005 -0.00002 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00005 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00006 -0.00010 -0.00009 -0.00022 -0.00015 0.00006 0.00004 0.00002 0.00026 -0.00001 -0.00002 0.00002 0.00001 -0.00012 -0.00002 0.00007 0.00004 0.00002 0.00005 0.00006 0.00009 -0.00010 -0.00003 -0.00008 -0.00004 0.00001 0.00004 -0.00009 0.00008 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00006 -0.00003 0.00003 -0.00009 0.00006 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00010 0.00005 -0.00001 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00005 -0.00002 0.00001 -0.00002 -0.00031 -0.00038 0.00042 0.00035 -0.00027 -0.00028 -0.00032 -0.00099 -0.00101 -0.00105 -0.00060 -0.00056 -0.00056 0.00013 0.00017 0.00016 0.00006 -0.00002 -0.00002 -0.00002 0.00041 0.00017 0.00017 -0.00007 0.00045 0.00021 -0.00025 -0.00026 -0.00020 0.00008 0.00007 0.00013 -0.00027 -0.00028 -0.00022 0.00010 0.00016 0.00016 -0.00027 -0.00022 -0.00021 -0.00006 0.00000 0.00000 -0.00024 -0.00036 0.00000 -0.00011 0.00026 0.00017 0.00003 -0.00006 -0.00004 0.00003 0.00007 0.00015 -0.00001 0.00004 0.00008 0.00013 0.00006 0.00008 -0.00002 0.00000 -0.00004 -0.00005 -0.00009 -0.00010 0.00008 0.00002 0.00015 0.00008 -0.00005 -0.00011 -0.00012 -0.00017 -0.00002 -0.00008 -0.00002 -0.00009 0.00005 0.00008 0.00005 0.00008 -0.00008 -0.00002 -0.00002 0.00005 0.00002 -0.00001 0.00007 0.00004 0.00010 0.00006 0.00004 0.00006 0.00005 0.00005 -0.00008 0.00013 -0.00023 -0.00003 -0.00006 0.00015 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00002 0.00001 0.00003 -0.00007 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00013 -0.00013 -0.00008 -0.00022 -0.00020 0.00009 0.00012 -0.00006 0.00029 -0.00004 0.00002 0.00001 0.00006 -0.00011 -0.00002 0.00006 0.00005 -0.00004 0.00001 0.00008 0.00015 -0.00013 -0.00002 -0.00011 -0.00005 -0.00002 0.00007 -0.00007 0.00007 0.00001 -0.00002 -0.00002 0.00001 -0.00006 0.00008 -0.00002 0.00005 -0.00013 0.00008 -0.00006 0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00012 0.00006 -0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00004 0.00002 0.00000 -0.00026 -0.00043 0.00040 0.00023 -0.00057 -0.00058 -0.00064 -0.00124 -0.00124 -0.00130 -0.00075 -0.00068 -0.00070 -0.00009 -0.00002 -0.00003 0.00032 -0.00026 -0.00007 -0.00001 0.00117 0.00119 0.00100 0.00101 0.00130 0.00131 -0.00027 -0.00031 -0.00019 0.00007 0.00003 0.00015 -0.00031 -0.00035 -0.00022 0.00009 0.00019 0.00018 -0.00027 -0.00017 -0.00018 -0.00009 0.00001 -0.00001 -0.00014 -0.00023 -0.00016 -0.00025 -0.00020 -0.00019 -0.00018 -0.00017 -0.00014 0.00039 -0.00006 0.00047 0.00028 0.00028 0.00028 0.00028 0.00031 0.00028 -0.00028 -0.00031 -0.00005 -0.00001 -0.00005 0.00000 -0.00007 -0.00010 0.00009 0.00006 0.00009 0.00007 -0.00007 -0.00009 0.00008 0.00002 0.00002 -0.00003 -0.00006 -0.00007 0.00000 -0.00001 -0.00007 -0.00001 -0.00004 0.00002 0.00002 0.00004 0.00005 0.00006 2.42875 2.63251 2.77943 2.77914 2.54177 2.63457 2.87989 2.94362 2.91665 2.09478 2.60730 2.82018 2.09058 2.08431 2.08987 2.08926 2.09148 2.08850 2.76248 2.06914 2.79113 2.77520 2.59740 2.07150 2.06973 2.71520 2.71356 2.70621 2.71363 2.64059 2.06583 2.64513 2.06649 2.06868 2.06946 2.09428 2.09403 2.08013 2.09541 2.08017 2.09310 2.09766 2.09848 2.08690 2.18941 1.91614 1.98912 1.85846 1.93359 1.85682 1.90348 2.16734 2.04134 2.07448 1.93129 1.93229 1.92239 1.89992 1.88895 1.88786 1.94933 1.94801 1.91805 1.88665 1.88659 1.87249 2.15209 2.11972 2.01079 2.12586 2.10617 2.05048 2.02669 2.20364 2.05154 2.13374 2.02314 2.12587 2.10051 2.07716 2.10268 2.11655 2.11601 2.05033 2.03722 2.20009 2.04161 2.10883 2.10003 2.07421 2.11543 2.09726 2.07023 2.12829 2.04953 2.10504 2.11880 2.08515 2.07639 1.95051 1.94669 1.90995 1.88635 1.88441 1.88367 1.95230 1.90979 1.94511 1.88416 1.88660 1.88361 0.01873 -3.09623 -3.14152 0.02670 1.06137 -1.05245 -3.13547 -2.06168 2.10768 0.02467 -1.10470 3.09143 1.00958 2.01834 -0.06871 -2.15056 2.93332 -0.26513 2.68244 -0.56167 -1.82798 1.30602 0.35260 -2.79659 2.45192 -0.69727 1.10964 -0.99845 -3.08564 -1.10259 3.07250 0.98531 3.11398 1.00588 -1.08130 0.95353 -1.16077 3.04722 3.12479 1.01049 -1.06471 -1.12033 3.04856 0.97337 3.07331 -0.02978 -0.06055 3.11954 0.03598 3.13833 -3.11278 -0.01044 -3.10354 0.08975 0.00175 -3.08814 -3.12792 0.04473 0.05246 -3.05808 -3.12963 -0.06850 -0.04562 3.01551 -0.02313 -3.08308 3.08559 0.02564 -3.13200 -0.00703 -0.01608 3.10890 -3.11221 0.05437 0.05504 -3.06156 3.12738 -0.04124 0.07875 -3.08987 -3.07799 -0.01814 -0.03914 3.02071 -0.05189 3.11758 3.10608 -0.00764 -0.02714 -3.08739 3.08984 0.02958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.003299 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.053877e-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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 9 13 19 20 10 14 5 6 7 21 8 9 22 23 24 25 26 27 10 28 11 12 12 29 30 15 16 17 18 17 31 18 32 33 34 35 36 37 38 39 40 1.2852 1.393 1.4708 1.4706 1.345 1.3941 1.524 1.5576 1.5435 1.1085 1.3798 1.4923 1.1063 1.103 1.1059 1.1056 1.1067 1.1052 1.4618 1.0949 1.477 1.4686 1.3745 1.0962 1.0953 1.4368 1.436 1.4321 1.436 1.3973 1.0932 1.3997 1.0935 1.0947 1.0951 1.1083 1.1081 1.1008 1.1088 1.1008 1.1076 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 19 10 5 5 5 6 6 7 4 4 8 4 4 4 22 22 23 4 4 4 25 25 26 5 5 10 1 1 5 3 3 8 9 9 12 10 10 11 2 2 15 3 3 17 13 13 17 13 13 18 14 14 15 14 14 16 2 2 2 35 35 36 2 2 2 38 38 39 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 20 14 6 7 21 7 21 21 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 10 28 28 5 11 11 8 12 12 12 29 29 11 30 30 15 16 16 17 18 18 17 31 31 18 32 32 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 120.1858 120.2266 119.5784 125.4485 109.7997 113.98 106.477 110.7798 106.3914 109.045 124.1817 116.959 118.8579 110.6516 110.7185 110.1455 108.8536 108.2261 108.1687 111.6875 111.6083 109.8875 108.1044 108.0948 107.2917 123.3083 121.4522 115.2059 121.8069 120.671 117.4834 116.1217 126.26 117.5441 122.258 115.9125 121.8047 120.3478 119.0194 120.4705 121.2728 121.2355 117.4748 116.7252 126.0559 116.9746 120.8275 120.323 118.8428 121.2045 120.1633 118.6171 121.9422 117.4286 120.611 121.3998 119.4704 118.9673 111.7632 111.5342 109.4328 108.0771 107.9681 107.9247 111.859 109.4241 111.4438 107.9566 108.0931 107.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 14 14 10 10 6 6 7 7 21 21 5 5 5 7 7 7 21 21 21 5 5 5 6 6 6 21 21 21 4 4 9 9 4 4 8 8 5 5 28 28 1 1 5 5 3 3 8 8 9 9 29 29 2 2 16 16 2 2 15 15 3 3 18 18 3 3 17 17 13 13 31 31 13 13 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 10 10 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 15 16 15 16 35 36 37 35 36 37 38 39 40 38 39 40 8 12 17 18 8 9 8 9 8 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 28 10 28 1 11 1 11 3 12 3 12 12 29 12 29 11 30 11 30 10 30 10 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 14 33 14 33 14 34 14 1.0885 -177.3761 -180.0189 1.5165 60.8449 -60.2674 -179.6122 -118.055 120.8327 1.488 -63.2516 177.165 57.8848 115.6478 -3.9356 -123.2158 168.0483 -15.1763 153.6963 -32.181 -104.8022 74.7616 20.1455 -160.2907 140.4101 -40.0261 63.5932 -57.1892 -176.7836 -63.1779 176.0398 56.4454 178.4355 57.6531 -61.9413 54.6284 -66.518 174.583 179.0525 57.9061 -60.9929 -64.1845 174.6692 55.7701 176.0958 -1.6934 -3.4603 178.7505 2.0731 179.8237 -178.3389 -0.5883 -177.8119 5.1203 0.1037 -176.9641 -179.233 2.5467 2.9895 -175.2309 -179.3326 -3.9405 -2.598 172.7941 -1.3225 -176.6472 176.794 1.4692 -179.4466 -0.3968 -0.9263 178.1235 -178.3219 3.1114 3.1572 -175.4094 179.1812 -2.3643 4.5109 -177.0345 -176.3524 -1.0351 -2.2426 173.0746 -2.969 178.6249 177.9673 -0.4388 -1.5563 -176.8966 177.032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 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0.10504 0.12618 0.16364 1.17441 0.81395 0.76959 0.42110 0.90948 0.90334 0.76019 -0.05066 0.05937 0.20067 1.17442 0.81393 0.75777 0.55475 0.91431 0.95250 0.74594 -0.00416 0.16016 0.22908 1.17440 0.81395 0.75899 0.51818 0.96321 0.90543 0.74816 0.11632 0.02692 0.22752 1.17441 0.81404 0.76778 0.32378 0.83675 0.84651 0.88908 -0.09391 0.02310 -0.05530 1.17432 0.81405 0.76150 0.37567 0.85035 0.85934 0.89315 -0.06469 0.09411 -0.00025 1.17430 0.81407 0.74864 0.51743 0.93092 0.84609 0.86988 0.08687 0.18834 0.15776 1.17429 0.81405 0.74706 0.52587 0.92019 0.84525 0.88354 0.05296 0.22792 0.16133 1.17437 0.81398 0.75236 0.56017 0.92016 0.82985 0.87440 0.07547 0.20993 0.20630 1.17434 0.81398 0.75090 0.54292 0.93394 0.81581 0.88420 0.09741 0.20644 0.18047 1.17426 0.81434 0.73390 0.70474 0.88482 0.88329 0.91635 0.17648 0.17401 0.18223 1.17426 0.81434 0.73400 0.70502 0.92331 0.92854 0.83272 0.20317 0.19913 0.13175 0.50419 0.23909 0.51620 0.27275 0.51434 0.25520 0.51501 0.26618 0.51460 0.25562 0.51602 0.27049 0.51493 0.26554 0.51254 0.21672 0.51247 0.23281 0.51422 0.21708 0.51912 0.25480 0.51921 0.25190 0.51452 0.22828 0.51724 0.21634 0.51270 0.25824 0.51419 0.25193 0.51282 0.25848 0.51262 0.25849 0.51270 0.25830 0.51427 0.25100 6.7210 1.0776 -0.1578 6.8087 -100.1866 -123.2615 -117.0935 -11.3610 4.8519 -3.5331 13.3273 -9.7477 -3.5796 -11.3610 4.8519 -3.5331 286.0745 33.7374 -0.8988 33.0586 88.5552 -7.4966 19.7541 13.3307 -6.0652 -29.7065 -9977.2924 -1085.4013 -570.4520 -317.0234 217.6661 -55.6074 118.0977 96.9323 98.9838 -2203.5808 -1923.8892 -275.2255 1.4269 72.7681 16.1049 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 0 248.19469999999984 AuxInfo=1/0/N:6,7,19,20,17,18,12,15,16,11,8,4,14,10,13,5,9,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:40O1NN2CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s3s8;s9;s10s11;s2;s3;s13;s13;s14s15;s14s16;s2;s2;s4;s6;s6;s6;s7;s7;s7;s8;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.279879 0.000000 5.530873 5.674861 0.000000 2.873278 10.488232 4.946120 0.000000 2.429058 9.084649 3.671074 1.524011 0.000000 3.246868 11.034570 5.736009 1.557630 2.521313 0.000000 4.356080 10.790599 5.128017 1.543543 2.572397 2.552390 0.000000 3.651336 7.967488 2.382731 2.566922 1.379758 3.506600 2.972157 0.000000 1.285188 9.114713 4.245726 2.571314 1.492296 3.214849 3.909871 2.473497 0.000000 4.189993 6.609395 1.345022 3.922923 2.501184 4.731300 4.427243 1.461837 2.905011 0.000000 2.402083 7.939004 3.729447 3.915299 2.538309 4.540122 5.088236 2.841719 1.477040 2.466901 0.000000 3.654799 6.660209 2.510457 4.426248 2.904536 5.136951 5.298667 2.505842 2.497578 1.468587 1.374463 0.000000 9.005117 1.393034 4.282190 9.108317 7.715650 9.687177 9.399015 6.579490 7.810334 5.234001 6.697557 5.380449 0.000000 6.502630 4.284991 1.394127 6.261344 4.912130 6.952427 6.515097 3.708572 5.237960 2.434690 4.400597 3.038038 2.892044 0.000000 8.905158 2.466394 3.706698 8.652420 7.340118 9.381076 8.732826 6.087155 7.653530 4.866030 6.694395 5.323492 1.436832 2.474002 0.000000 7.931754 2.465174 3.781590 8.266543 6.842307 8.714819 8.748261 5.842500 6.790345 4.463215 5.638397 4.401569 1.435955 2.473008 2.455652 0.000000 7.782818 3.739806 2.406255 7.326060 6.061875 8.116752 7.350460 4.769517 6.509132 3.645779 5.703771 4.339894 2.464699 1.432060 1.397326 2.816434 0.000000 6.638658 3.743997 2.522355 6.867029 5.446632 7.345606 7.371130 4.453519 5.460568 3.084122 4.403706 3.127584 2.470605 1.435995 2.825925 1.399728 2.445088 0.000000 11.426818 1.470789 6.517150 11.443336 10.081794 12.081028 11.592206 8.883851 10.226233 7.584109 9.098066 7.778151 2.482765 5.183630 2.878858 3.810598 4.276029 4.953134 0.000000 10.648041 1.470625 6.561530 11.143453 9.709171 11.557504 11.606321 8.711115 9.565332 7.319012 8.310760 7.144803 2.483130 5.182863 3.812331 2.878511 4.947550 4.277506 2.541911 0.000000 2.538051 11.179712 5.692027 1.108528 2.123624 2.151644 2.174404 3.336728 2.656841 4.574982 4.083864 4.833716 9.808340 6.982991 9.365542 8.953606 8.049217 7.561494 12.143226 11.812185 0.000000 3.974204 10.532986 5.384999 2.205806 2.806935 1.106293 2.834288 3.407360 3.669323 4.552859 4.783170 5.135501 9.204722 6.544450 8.914435 8.247361 7.683400 6.914043 11.568845 11.054345 3.084486 0.000000 2.648758 11.076477 6.030692 2.204155 2.754787 1.102956 3.513487 3.893040 2.901670 4.899202 4.184477 4.993240 9.764089 7.139790 9.605187 8.678909 8.408088 7.339958 12.212122 11.474362 2.476244 1.796945 0.000000 4.007322 12.091226 6.725165 2.199037 3.483193 1.105901 2.772193 4.462819 4.177385 5.764356 5.566735 6.208316 10.738056 7.978401 10.381603 9.793123 9.092218 8.423216 13.109043 12.637035 2.497738 1.792265 1.788914 0.000000 4.654253 10.585697 4.937581 2.205917 2.819700 3.527258 1.105574 2.987108 4.110800 4.332015 5.136842 5.238358 9.198473 6.325717 8.420758 8.669973 7.025865 7.319380 11.298137 11.490072 2.563123 3.843796 4.378653 3.803041 0.000000 4.988362 10.348096 4.788911 2.205807 2.909182 2.802837 1.106737 2.908376 4.364296 4.305040 5.390813 5.380440 8.970452 6.142011 8.284648 8.362813 6.918908 7.020876 11.118740 11.186207 3.106929 2.634494 3.835039 3.097667 1.790981 0.000000 4.920378 11.883404 6.227078 2.182779 3.513731 2.800780 1.105174 4.062929 4.713934 5.521384 6.005382 6.335323 10.492943 7.613092 9.814059 9.836463 8.429210 8.458206 12.674974 12.695778 2.481303 3.206743 3.791127 2.564364 1.789607 1.781404 0.000000 4.578252 8.163724 2.529646 2.826422 2.163137 3.747590 2.645668 1.094929 3.486776 2.167752 3.933825 3.471473 6.774989 3.907591 6.107161 6.202708 4.736936 4.864477 8.955897 9.026900 3.720996 3.485654 4.385462 4.558896 2.607317 2.279115 3.726900 0.000000 2.614801 8.270869 4.660018 4.758120 3.510156 5.281078 6.027667 3.934436 2.190526 3.477118 1.096196 2.163080 7.126807 5.136953 7.276650 6.014052 6.420637 4.926844 9.479792 8.496139 4.750228 5.611604 4.746302 6.259967 6.074317 6.407254 6.878936 5.026836 0.000000 4.547010 5.857684 2.799166 5.519537 3.997357 6.209114 6.353833 3.495835 3.491999 2.217404 2.148363 1.095250 4.662897 2.808199 4.779649 3.676827 4.024357 2.598348 7.011703 6.268584 5.897287 6.166932 6.016145 7.288080 6.230238 6.398364 7.403738 4.365511 2.507728 0.000000 9.850637 2.723129 4.555910 9.464850 8.204380 10.255542 9.417610 6.913826 8.591870 5.771601 7.670346 6.302396 2.201262 3.451733 1.093179 3.456246 2.149731 3.918906 2.531051 4.188069 10.174276 9.784099 10.542562 11.223912 9.031115 8.948206 10.478421 6.828076 8.262096 5.772448 0.000000 8.247688 2.719519 4.664966 8.830567 7.402505 9.144966 9.441975 6.528832 7.194037 5.164405 5.984535 4.887321 2.199051 3.451321 3.454760 1.093543 3.908255 2.149722 4.183029 2.529297 9.496290 8.670839 8.996848 10.234030 9.444174 9.070919 10.513992 6.977339 6.214090 4.108237 4.375875 0.000000 7.981071 4.632528 2.578238 7.204670 6.070742 8.111687 7.014548 4.731060 6.706774 3.854025 6.080335 4.775814 3.460642 2.166437 2.169957 3.910626 1.094702 3.429527 4.920245 5.930529 7.922890 7.703624 8.528609 9.016227 6.582415 6.571571 8.057539 4.498648 6.882883 4.635091 2.482172 5.001726 0.000000 5.926574 4.617736 2.800758 6.392031 4.976605 6.711101 7.085262 4.190901 4.826415 2.908228 3.769105 2.677066 3.453564 2.192867 3.918921 2.154820 3.441051 1.095108 5.920116 4.895600 7.066419 6.297022 6.582815 7.805675 7.164812 6.782535 8.142011 4.762691 4.235386 2.265828 5.011661 2.454019 4.336853 0.000000 11.669082 2.144807 6.496961 11.419958 10.135304 12.028496 11.446774 8.872269 10.432033 7.671262 9.413828 8.060479 2.822965 5.238052 2.881842 4.168522 4.202312 5.178708 1.108261 3.276146 12.186768 11.446749 12.243612 13.020045 11.170166 10.887337 12.505030 8.814621 9.903574 7.409903 2.347874 4.645503 4.709560 6.170446 0.000000 11.370509 2.141867 6.485097 11.399047 10.033043 12.166582 11.507370 8.836213 10.173045 7.542297 9.039346 7.725184 2.815518 5.214811 2.856637 4.186138 4.186603 5.177928 1.108113 3.290528 12.035517 11.732144 12.321339 13.186180 11.113808 11.104466 12.590333 8.910615 9.409674 6.944713 2.309596 4.699245 4.695836 6.197160 1.793960 0.000000 12.329966 2.110012 7.555096 12.457435 11.076373 13.055179 12.649833 9.906745 11.154615 8.580807 9.976654 8.687160 3.386136 6.198734 3.963179 4.574927 5.359211 5.828231 1.100753 2.574406 13.150575 12.533083 13.143863 14.094799 12.373182 12.174872 13.735235 10.010993 10.288843 7.866785 3.618742 4.731393 6.020948 6.726355 1.786774 1.786162 0.000000 10.570236 2.146293 6.591986 11.009913 9.621130 11.281192 11.499206 8.649933 9.504210 7.316943 8.314383 7.184951 2.841446 5.265571 4.195581 2.898181 5.193807 4.235120 3.262539 1.108846 11.734752 10.705499 11.181367 12.348676 11.485345 11.017581 12.567317 8.950301 8.531388 6.394839 4.683040 2.332616 6.206086 4.704461 3.721721 4.156996 3.317318 0.000000 11.722770 2.109778 7.586350 12.226091 10.790492 12.653962 12.661317 9.775744 10.644640 8.381945 9.373107 8.209646 3.385823 6.197111 4.575802 3.962391 5.822930 5.360159 2.575222 1.100778 12.890974 12.143400 12.575136 13.731666 12.518588 12.230706 13.752532 10.065734 9.527985 7.309942 4.735592 3.617393 6.740602 5.995942 3.353280 3.341068 2.131921 1.787138 0.000000 10.153186 2.140231 6.522664 10.915422 9.438637 11.349310 11.496784 8.545327 9.135890 7.111845 7.801349 6.724877 2.798635 5.186261 4.163615 2.840980 5.151025 4.155216 3.303315 1.107624 11.503637 10.932618 11.181132 12.446152 11.373621 11.172107 12.589344 8.985646 7.861647 5.765038 4.673081 2.323731 6.175348 4.646671 4.170078 3.793556 3.374235 1.794220 1.785765 0.000000 0.9905095 0.1173043 0.1093699 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 65460 LenC2= 10507 LenP2D= 33281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.80D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -842.993808958974 -843.117191223057 -0.123382264083 -843.144750606591 -0.027559383534 -840.933176936401 2.211573670190 -843.165370466717 -2.232193530315 -843.324771482182 -0.159401015465 -843.342345600292 -0.017574118110 -843.348780435830 -0.006434835538 -843.350031216024 -0.001250780194 -843.350097416613 -0.000066200589 -843.350099756658 -0.000002340045 -843.350260528801 -0.000160772143 -843.350259942974 0.000000585827 -843.350260634721 -0.000000691748 -843.350260783286 -0.000000148565 -843.350260856468 -0.000000073182 -843.350260862103 -0.000000005635 -843.350260862520 -0.000000000417 -843.350260862579 -0.000000000059 -843.350260862550 0.000000000030 -843.350260863 20 8.398171689816e+02 -4.784815697335e+03 1.689996536878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64424288e+00 4.23951864e-01 -6.20969072e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.071466910 -0.050350146 0.018680181 0.008496949 0.017296845 0.014466973 0.033869463 0.018679879 -0.011206427 -0.008222669 -0.008011127 0.003596599 -0.027223544 -0.018480704 0.003941667 -0.003178882 0.001642382 0.004958158 -0.003866290 -0.000002944 -0.004542274 0.031360428 0.009317535 -0.003968913 0.072367102 0.044649892 -0.017551349 -0.037800788 -0.018351180 0.005804164 -0.027615461 -0.013998641 0.003901543 0.031925168 0.022645708 -0.003961967 0.015531053 -0.012502907 -0.006399284 -0.025351539 0.007460778 -0.000502780 0.004353908 0.002942655 -0.005454205 0.003640112 -0.003300434 0.005592110 -0.000082345 0.007025744 -0.001988468 -0.002529205 -0.005948878 0.004545729 -0.002387005 -0.010982262 -0.010355848 -0.002670113 -0.012575149 -0.008713313 0.009766234 0.007116410 -0.002299445 0.004894367 0.005211700 -0.002133318 0.001559867 -0.002566581 0.005055522 -0.006499584 0.002198798 -0.000237203 0.000494425 -0.004210067 -0.004412938 0.005216888 0.005384042 -0.000724356 -0.006394312 0.002297865 0.000846527 0.001453598 0.000623045 0.000901751 0.001283146 -0.003434292 -0.000299292 0.001289946 -0.002376954 -0.000137044 -0.000088096 0.001365845 -0.001823687 -0.000169826 -0.000797256 0.002509972 -0.002148433 0.001271058 0.000020457 -0.002439934 -0.000442398 0.002746250 -0.001257395 0.005019527 0.004175460 0.002604118 0.000141313 0.001319666 -0.000147036 -0.001202357 0.001192606 -0.001256266 0.005551622 0.003618585 0.000180320 0.000857275 -0.001503475 0.002508539 0.000834360 0.000341668 0.072367102 0.014970276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.372485725471 -843.372545787072 -0.000060061601 -843.372541016013 0.000004771060 -843.372539615867 0.000001400146 -843.372540879078 -0.000001263211 -843.372541290059 -0.000000410982 -843.372541583643 -0.000000293584 -843.372541615204 -0.000000031561 -843.372541617247 -0.000000002043 -843.372541617433 -0.000000000186 -843.372541617500 -0.000000000067 -843.372541617486 0.000000000014 -843.372541617 12 8.390547261295e+02 -4.762634852126e+03 1.679470178507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.730192 -14.050142 -14.004422 -9.965718 -9.963930 -9.949869 -9.949847 -9.949651 -9.941113 -9.918119 -9.916685 -9.916098 -9.914974 -9.913794 -9.908154 -9.907987 -9.902351 -9.895108 -9.873306 -9.867754 -0.917074 -0.891295 -0.857463 -0.778428 -0.753682 -0.717920 -0.697969 -0.691474 -0.675866 -0.664303 -0.635615 -0.602861 -0.595303 -0.563795 -0.556247 -0.539744 -0.517501 -0.504246 -0.487757 -0.463129 -0.452188 -0.436109 -0.428071 -0.415662 -0.405615 -0.399829 -0.393163 -0.390371 -0.385159 -0.383908 -0.376672 -0.375326 -0.360081 -0.356962 -0.352732 -0.350578 -0.337880 -0.332672 -0.322703 -0.319089 -0.314367 -0.309123 -0.285980 -0.284080 -0.279793 -0.272619 -0.239118 -0.231968 -0.220581 -0.211631 -0.182652 -0.170237 -0.124071 -0.047360 -0.034121 -0.028075 0.008237 0.050561 0.064879 0.077485 0.083603 0.090445 0.100914 0.105620 0.110741 0.117339 0.121269 0.123021 0.129450 0.134987 0.141195 0.144138 0.147299 0.161113 0.164016 0.165707 0.169100 0.174146 0.177278 0.181535 0.185298 0.191191 0.193650 0.197285 0.197722 0.200843 0.215089 0.218339 0.222558 0.235885 0.240637 0.250844 0.270058 0.276662 0.283698 0.289246 0.291573 0.296596 0.300655 0.305407 0.308014 0.309120 0.314633 0.322660 0.326357 0.334395 0.336779 0.340969 0.342946 0.345965 0.349775 0.358167 0.363844 0.371835 0.375744 0.378699 0.385890 0.388647 0.396494 0.399216 0.405342 0.415427 0.418870 0.425864 0.439110 0.442620 0.446764 0.447835 0.457571 0.469276 0.474809 0.484389 0.497652 0.498507 0.509862 0.520114 0.535962 0.543067 0.553432 0.567393 0.570485 0.581405 0.603321 0.619272 0.623062 0.637380 0.646863 0.656251 0.666567 0.685242 0.702689 0.720062 0.724643 0.741999 0.765092 0.790859 0.811271 0.823857 0.830084 0.883461 0.891212 0.909891 0.920811 0.922945 0.955020 0.960117 0.980612 0.982266 0.993491 1.006918 1.019906 1.028542 1.028901 1.038766 1.053766 1.059549 1.067099 1.074725 1.083845 1.091831 1.108656 1.112004 1.129045 1.137385 1.145220 1.155333 1.175280 1.199730 1.231016 1.286641 1.296216 1.300092 1.350906 1.354164 1.407245 1.452479 1.465827 1.507824 1.569718 1.731790 22.292709 22.344099 22.506357 22.549478 22.551107 22.560926 22.565041 22.573070 22.588663 22.616324 22.639311 22.651091 22.696000 22.713118 22.727908 22.769488 22.777364 31.523981 31.578983 41.584043 29.117410 22.047286 22.045222 15.957090 15.955489 15.955265 15.957673 15.957719 15.955570 15.954273 15.954446 15.954000 15.954538 15.954259 15.954014 15.953872 15.952743 15.958746 15.956916 15.957088 2.588321 1.836235 1.876111 1.549678 1.607556 1.463402 1.490895 1.672845 1.552162 1.570146 1.676356 1.400009 1.698188 1.411645 1.499768 1.621386 1.405539 1.240855 1.408895 1.349322 1.414008 1.009866 1.336271 1.203104 1.510657 1.466143 1.162705 1.157442 1.002712 1.270244 1.034907 1.276970 1.178989 1.264580 1.566412 1.125180 1.188612 1.514185 1.333876 1.286942 1.498323 1.385430 1.305675 1.349184 1.282045 1.270860 1.142669 1.339361 1.484343 1.786783 2.336829 1.669121 1.804662 1.379787 1.529385 1.582284 1.883631 1.471087 1.150247 1.225361 1.122775 1.689702 1.144884 1.701770 1.247075 1.312261 1.290371 0.723760 1.160411 1.096730 1.146204 1.290097 1.299079 1.130868 1.403377 1.291863 1.477938 1.249742 1.299913 1.620807 1.434435 1.363155 1.067321 1.377655 1.295750 1.104145 1.406449 1.351870 1.440852 1.417987 1.434639 1.358077 1.343438 1.770351 1.780970 1.597178 1.581933 1.439562 2.025490 1.594408 1.434092 1.494487 1.670903 1.545495 1.900012 1.641635 1.412872 1.509624 1.588461 1.581374 1.569038 2.352657 1.785814 1.944721 1.898180 1.717347 1.740930 2.086867 1.633042 2.008258 1.705534 1.697702 2.022329 1.931022 1.924551 2.400194 1.936932 2.099512 2.266386 1.956007 2.237485 2.007843 1.938004 2.057959 1.928221 2.516961 1.750915 1.875781 1.967477 2.273713 2.607994 2.130868 2.889510 2.560751 2.385050 2.258116 2.291758 2.307768 2.325066 2.190924 1.986789 2.087092 2.401840 2.436012 2.097333 2.620188 2.381579 3.064846 2.558434 2.732054 2.936923 2.968934 2.825483 2.584882 2.966065 2.903211 2.783133 2.820985 3.008083 2.781745 2.792634 2.979607 2.977428 2.573443 2.956583 2.956764 2.858129 2.699394 2.599811 2.648123 2.714284 2.744727 2.738552 2.677180 2.535689 2.649024 2.824186 2.721226 2.668156 2.623825 2.720330 2.822339 2.746592 2.787542 2.998747 3.160125 2.996335 3.655361 4.167792 5.211496 57.411740 57.415129 57.391131 57.397404 57.405953 57.405700 57.413975 57.411104 57.403871 57.388573 57.393439 57.395657 57.389178 57.395531 57.399126 57.381969 57.385255 80.069908 80.065591 105.842153 8.390547261295D+02 PT9890.500S 2017-12-10T02:01:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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1.04556 -0.26616 0.19871 -0.25041 -0.84903 -1.29056 0.38531 0.48482 -0.76382 -0.22946 -0.23221 0.25178 0.03257 -0.15337 -0.10300 0.07887 0.08760 -0.09144 -0.08686 0.04945 -0.46215 -0.08630 0.10484 -0.04060 0.15442 -0.28786 0.01193 -0.01426 0.00133 -0.12388 0.11882 0.06027 -0.05192 -0.00187 0.00988 -0.00077 -0.00268 0.00077 0.00143 0.00751 0.01859 0.01309 -0.01758 -0.00142 0.03827 -0.01622 -0.00043 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13255 0.85914 0.97522 0.87188 1.14786 1.22403 0.98301 0.31068 0.37346 0.35760 1.15909 0.83119 0.81037 0.70537 0.94718 1.13211 1.00920 0.07854 0.32381 0.15012 1.15972 0.83030 0.88135 0.76484 0.94092 1.07546 0.90658 -0.09182 0.29915 0.28046 1.17430 0.81413 0.72294 0.58840 0.87313 0.89217 0.86098 0.11905 0.07849 0.03959 1.17446 0.81382 0.75660 0.43698 0.92253 0.87667 0.76238 -0.13453 -0.14658 0.17494 1.17427 0.81431 0.72593 0.69452 0.91107 0.92492 0.86073 0.21225 0.23795 0.14492 1.17425 0.81431 0.72381 0.70708 0.91909 0.88489 0.90049 0.23267 0.17053 0.19717 1.17439 0.81382 0.75104 0.60352 0.90622 0.92357 0.77894 0.09246 0.24341 0.22094 1.17456 0.81381 0.78502 0.38018 0.87802 0.88636 0.72926 0.07766 0.10553 0.18126 1.17440 0.81398 0.76770 0.41408 0.90245 0.88641 0.78011 -0.06680 0.03027 0.18080 1.17444 0.81396 0.75601 0.57042 0.90662 0.93030 0.75992 0.01209 0.17118 0.23199 1.17441 0.81398 0.75696 0.53537 0.95119 0.89618 0.75858 0.12686 0.03759 0.22537 1.17442 0.81409 0.76735 0.32803 0.83377 0.82663 0.90330 -0.08907 0.10261 -0.06951 1.17434 0.81410 0.76199 0.38287 0.85955 0.83838 0.89489 -0.04678 0.13715 0.00089 1.17432 0.81411 0.74720 0.52817 0.93119 0.82779 0.87684 0.06609 0.22374 0.13402 1.17432 0.81408 0.74616 0.54349 0.91471 0.82683 0.89282 0.02916 0.25286 0.15469 1.17442 0.81396 0.75488 0.57601 0.92057 0.79350 0.88601 0.05200 0.20804 0.20573 1.17439 0.81398 0.75308 0.55541 0.93128 0.77940 0.89796 0.08183 0.21532 0.14288 1.17425 0.81439 0.73377 0.70808 0.87418 0.93245 0.88087 0.17315 0.19791 0.15548 1.17425 0.81439 0.73381 0.70819 0.93183 0.91031 0.84546 0.21393 0.18189 0.13108 0.51067 0.25017 0.51038 0.28387 0.50982 0.23322 0.51156 0.27908 0.51076 0.26597 0.51129 0.28507 0.51102 0.26953 0.51278 0.21558 0.51071 0.23972 0.51433 0.21847 0.51739 0.24023 0.51719 0.24162 0.51257 0.23043 0.51498 0.21722 0.51005 0.24841 0.51019 0.24849 0.51292 0.26540 0.51004 0.25082 0.51291 0.26460 0.51036 0.24653 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.235424 -0.146976 -0.046952 -0.163183 0.362753 -0.700880 -0.724302 -0.508309 -0.011662 0.116588 -0.326909 -0.276503 0.408384 0.182610 -0.323465 -0.349114 -0.385124 -0.345518 -0.644529 -0.645135 0.239155 0.205759 0.256953 0.209360 0.223272 0.203643 0.219448 0.271640 0.249570 0.267206 0.242377 0.241187 0.257002 0.267791 0.241539 0.241320 0.221676 0.239136 0.222498 0.243117 0.00000 3.96271213e+00 4.42698987e-01 -6.08121399e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0722 1.1252 -0.1546 10.1360 -92.5086 -124.6595 -117.2176 -15.8040 5.6796 -2.1925 18.9533 -13.1976 -5.7557 -15.8040 5.6796 -2.1925 395.6722 31.0800 5.7725 37.7204 81.3537 -28.3918 32.9846 13.5730 -2.0202 -30.0724 -9762.2076 -1020.5964 -676.2060 -468.7440 342.4524 -97.2056 197.0810 200.3918 178.8446 -2246.2607 -1961.8116 -286.4458 47.9597 94.9083 -9.7317 0 -843.3725416 4.828E-9 2.249E-5 14.0913194,-9.8120683,-4.2792511,-11.7498891,4.2226241,-1.6301035 C01 [X(C17H20N2O1)] 3.9627121 0.442699 -0.0608121 @ -0.000056543 -0.000028471 0.000008806 -0.000010959 0.000018780 0.000001035 -0.000007071 0.000023862 -0.000024131 -0.000021903 0.000023637 -0.000099228 0.000010064 0.000081192 -0.000006000 0.000022256 0.000013846 0.000059315 0.000018191 -0.000088075 0.000060912 -0.000028934 -0.000007241 -0.000000476 0.000082461 -0.000032519 -0.000010576 0.000001063 -0.000018965 0.000049174 -0.000040530 -0.000013639 0.000001954 -0.000003184 0.000007237 -0.000016243 -0.000029857 0.000015137 -0.000000920 0.000019787 -0.000015586 0.000020056 0.000011821 -0.000006500 0.000002111 0.000005605 -0.000004065 -0.000007381 -0.000009475 0.000010684 -0.000003798 -0.000016064 -0.000002111 -0.000002594 0.000019245 -0.000000669 -0.000018152 0.000018333 -0.000017303 -0.000000208 0.000000644 -0.000002379 0.000021132 -0.000002281 -0.000003666 -0.000000141 -0.000005428 -0.000015927 -0.000011006 -0.000006970 -0.000004178 0.000001178 0.000005934 0.000012295 -0.000005801 0.000010151 0.000018606 0.000006281 -0.000004040 0.000016422 -0.000001346 -0.000008709 0.000008220 -0.000006639 0.000006669 -0.000001229 -0.000013391 0.000009439 0.000009081 -0.000011540 0.000004899 0.000010363 0.000001509 -0.000002585 -0.000005374 -0.000004501 0.000000354 0.000005895 0.000004696 -0.000001800 -0.000001787 -0.000000400 -0.000007720 -0.000001797 0.000010502 0.000003187 0.000004066 0.000004188 0.000004130 -0.000000334 0.000002918 0.000006371 -0.000003507 -0.000003797 0.000001903 -0.000000722 -0.000003836 0.000001548 -0.000003280 -0.000003664 248.19469999999984 AuxInfo=1/0/N:6,7,19,20,17,18,12,15,16,11,8,4,14,10,13,5,9,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:40O1NN2CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s3s8;s9;s10s11;s2;s3;s13;s13;s14s15;s14s16;s2;s2;s4;s6;s6;s6;s7;s7;s7;s8;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000225419 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:6,7,19,20,17,18,12,15,16,11,8,4,14,10,13,5,9,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:40O1NN2CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s3s8;s9;s10s11;s2;s3;s13;s13;s14s15;s14s16;s2;s2;s4;s6;s6;s6;s7;s7;s7;s8;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18079.inp" -scrdir="/scratch/" chk=000225419-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225419 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000049 0.034060 0.010969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.122171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.7374013287 240 560 240 72 72 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 40 40 40 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 0 248.19469999999984 AuxInfo=1/0/N:6,7,19,20,17,18,12,15,16,11,8,4,14,10,13,5,9,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:40O1NN2CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s3s8;s9;s10s11;s2;s3;s13;s13;s14s15;s14s16;s2;s2;s4;s6;s6;s6;s7;s7;s7;s8;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.279878 0.000000 5.530872 5.674861 0.000000 2.873278 10.488232 4.946120 0.000000 2.429058 9.084648 3.671073 1.524012 0.000000 3.246869 11.034570 5.736009 1.557631 2.521314 0.000000 4.356079 10.790599 5.128017 1.543542 2.572397 2.552390 0.000000 3.651336 7.967488 2.382731 2.566922 1.379757 3.506600 2.972157 0.000000 1.285189 9.114713 4.245726 2.571313 1.492295 3.214849 3.909870 2.473497 0.000000 4.189993 6.609395 1.345021 3.922923 2.501184 4.731300 4.427243 1.461836 2.905011 0.000000 2.402083 7.939004 3.729447 3.915299 2.538308 4.540123 5.088235 2.841718 1.477040 2.466902 0.000000 3.654800 6.660209 2.510457 4.426249 2.904536 5.136952 5.298666 2.505842 2.497579 1.468587 1.374464 0.000000 9.005117 1.393034 4.282191 9.108316 7.715649 9.687177 9.399015 6.579490 7.810334 5.234000 6.697557 5.380449 0.000000 6.502631 4.284991 1.394128 6.261345 4.912131 6.952428 6.515097 3.708572 5.237961 2.434691 4.400598 3.038038 2.892043 0.000000 8.905159 2.466394 3.706699 8.652420 7.340118 9.381076 8.732826 6.087156 7.653530 4.866030 6.694395 5.323492 1.436832 2.474002 0.000000 7.931754 2.465174 3.781590 8.266543 6.842306 8.714819 8.748260 5.842500 6.790345 4.463215 5.638397 4.401568 1.435955 2.473008 2.455653 0.000000 7.782818 3.739805 2.406256 7.326060 6.061875 8.116753 7.350461 4.769517 6.509132 3.645779 5.703771 4.339894 2.464699 1.432060 1.397326 2.816434 0.000000 6.638658 3.743997 2.522355 6.867029 5.446632 7.345607 7.371130 4.453518 5.460568 3.084122 4.403706 3.127583 2.470604 1.435996 2.825926 1.399727 2.445089 0.000000 11.426818 1.470790 6.517151 11.443336 10.081793 12.081028 11.592206 8.883851 10.226233 7.584109 9.098067 7.778151 2.482765 5.183629 2.878858 3.810598 4.276028 4.953134 0.000000 10.648042 1.470625 6.561530 11.143453 9.709171 11.557504 11.606321 8.711115 9.565332 7.319012 8.310760 7.144803 2.483130 5.182863 3.812331 2.878512 4.947550 4.277506 2.541911 0.000000 2.538051 11.179712 5.692027 1.108527 2.123624 2.151644 2.174403 3.336728 2.656841 4.574981 4.083864 4.833717 9.808340 6.982991 9.365542 8.953605 8.049218 7.561494 12.143226 11.812185 0.000000 3.974204 10.532986 5.384998 2.205807 2.806936 1.106293 2.834288 3.407361 3.669323 4.552859 4.783170 5.135502 9.204722 6.544450 8.914435 8.247361 7.683401 6.914043 11.568845 11.054345 3.084487 0.000000 2.648758 11.076476 6.030692 2.204155 2.754787 1.102957 3.513487 3.893041 2.901670 4.899202 4.184477 4.993240 9.764089 7.139791 9.605187 8.678909 8.408089 7.339958 12.212122 11.474362 2.476244 1.796946 0.000000 4.007321 12.091225 6.725164 2.199037 3.483193 1.105900 2.772192 4.462819 4.177384 5.764355 5.566734 6.208315 10.738055 7.978400 10.381603 9.793122 9.092218 8.423215 13.109042 12.637035 2.497737 1.792265 1.788913 0.000000 4.654253 10.585697 4.937581 2.205917 2.819700 3.527258 1.105574 2.987108 4.110799 4.332015 5.136841 5.238358 9.198472 6.325717 8.420758 8.669973 7.025865 7.319380 11.298137 11.490072 2.563123 3.843796 4.378653 3.803041 0.000000 4.988362 10.348096 4.788911 2.205807 2.909182 2.802837 1.106737 2.908376 4.364295 4.305040 5.390813 5.380440 8.970452 6.142011 8.284648 8.362813 6.918909 7.020876 11.118741 11.186207 3.106929 2.634494 3.835039 3.097667 1.790981 0.000000 4.920378 11.883403 6.227078 2.182779 3.513731 2.800780 1.105174 4.062929 4.713934 5.521384 6.005381 6.335322 10.492943 7.613092 9.814059 9.836463 8.429210 8.458206 12.674974 12.695779 2.481303 3.206743 3.791127 2.564364 1.789607 1.781404 0.000000 4.578251 8.163723 2.529645 2.826422 2.163137 3.747590 2.645668 1.094929 3.486775 2.167751 3.933825 3.471472 6.774989 3.907592 6.107161 6.202708 4.736936 4.864477 8.955897 9.026900 3.720996 3.485654 4.385462 4.558895 2.607317 2.279115 3.726900 0.000000 2.614801 8.270869 4.660018 4.758120 3.510156 5.281079 6.027667 3.934435 2.190526 3.477118 1.096196 2.163081 7.126807 5.136953 7.276651 6.014051 6.420637 4.926844 9.479792 8.496139 4.750228 5.611604 4.746301 6.259966 6.074317 6.407254 6.878936 5.026836 0.000000 4.547010 5.857684 2.799165 5.519537 3.997356 6.209114 6.353832 3.495834 3.491999 2.217403 2.148363 1.095250 4.662897 2.808200 4.779649 3.676827 4.024357 2.598348 7.011703 6.268584 5.897287 6.166932 6.016145 7.288079 6.230237 6.398363 7.403738 4.365510 2.507728 0.000000 9.850637 2.723129 4.555910 9.464850 8.204380 10.255542 9.417609 6.913825 8.591869 5.771601 7.670346 6.302395 2.201262 3.451733 1.093179 3.456247 2.149731 3.918907 2.531052 4.188070 10.174276 9.784099 10.542562 11.223911 9.031115 8.948206 10.478421 6.828076 8.262096 5.772448 0.000000 8.247689 2.719518 4.664967 8.830567 7.402505 9.144967 9.441975 6.528832 7.194037 5.164405 5.984536 4.887321 2.199051 3.451321 3.454761 1.093542 3.908255 2.149722 4.183028 2.529297 9.496290 8.670839 8.996849 10.234029 9.444174 9.070919 10.513992 6.977339 6.214090 4.108237 4.375876 0.000000 7.981071 4.632527 2.578239 7.204671 6.070742 8.111687 7.014548 4.731060 6.706774 3.854025 6.080335 4.775813 3.460642 2.166436 2.169956 3.910626 1.094701 3.429527 4.920244 5.930529 7.922890 7.703624 8.528609 9.016226 6.582415 6.571571 8.057539 4.498649 6.882883 4.635090 2.482171 5.001726 0.000000 5.926575 4.617735 2.800757 6.392032 4.976605 6.711102 7.085262 4.190901 4.826415 2.908229 3.769106 2.677066 3.453563 2.192868 3.918921 2.154819 3.441051 1.095107 5.920115 4.895600 7.066419 6.297022 6.582816 7.805675 7.164812 6.782535 8.142011 4.762691 4.235387 2.265828 5.011661 2.454019 4.336852 0.000000 11.669082 2.144807 6.496962 11.419958 10.135304 12.028496 11.446774 8.872269 10.432033 7.671262 9.413828 8.060479 2.822965 5.238051 2.881841 4.168523 4.202311 5.178708 1.108261 3.276145 12.186768 11.446749 12.243612 13.020045 11.170166 10.887337 12.505031 8.814621 9.903574 7.409903 2.347875 4.645503 4.709560 6.170445 0.000000 11.370510 2.141867 6.485098 11.399047 10.033043 12.166582 11.507370 8.836213 10.173045 7.542297 9.039346 7.725183 2.815519 5.214810 2.856636 4.186139 4.186603 5.177928 1.108113 3.290529 12.035517 11.732144 12.321339 13.186180 11.113808 11.104466 12.590333 8.910615 9.409674 6.944713 2.309596 4.699246 4.695835 6.197159 1.793960 0.000000 12.329966 2.110013 7.555097 12.457435 11.076373 13.055180 12.649833 9.906745 11.154615 8.580808 9.976655 8.687160 3.386137 6.198734 3.963180 4.574928 5.359212 5.828232 1.100754 2.574406 13.150575 12.533084 13.143863 14.094799 12.373182 12.174872 13.735236 10.010993 10.288843 7.866785 3.618743 4.731393 6.020948 6.726355 1.786774 1.786162 0.000000 10.570236 2.146292 6.591985 11.009913 9.621130 11.281193 11.499206 8.649933 9.504210 7.316943 8.314383 7.184950 2.841445 5.265571 4.195580 2.898181 5.193806 4.235120 3.262538 1.108846 11.734752 10.705499 11.181367 12.348675 11.485344 11.017581 12.567317 8.950301 8.531388 6.394838 4.683040 2.332615 6.206085 4.704460 3.721721 4.156996 3.317318 0.000000 11.722770 2.109778 7.586350 12.226091 10.790491 12.653962 12.661316 9.775743 10.644639 8.381945 9.373107 8.209646 3.385822 6.197111 4.575802 3.962392 5.822929 5.360159 2.575221 1.100778 12.890974 12.143400 12.575136 13.731666 12.518587 12.230706 13.752531 10.065734 9.527985 7.309942 4.735591 3.617393 6.740601 5.995941 3.353279 3.341068 2.131920 1.787138 0.000000 10.153187 2.140230 6.522664 10.915422 9.438637 11.349311 11.496784 8.545327 9.135890 7.111846 7.801350 6.724877 2.798635 5.186261 4.163616 2.840980 5.151025 4.155216 3.303315 1.107624 11.503637 10.932619 11.181133 12.446152 11.373621 11.172108 12.589344 8.985646 7.861647 5.765039 4.673082 2.323731 6.175348 4.646672 4.170078 3.793556 3.374234 1.794220 1.785765 0.000000 C17H20N2O 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 0 248.19469999999984 AuxInfo=1/0/N:6,7,19,20,17,18,12,15,16,11,8,4,14,10,13,5,9,3,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:40O1NN2CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s5;s3s8;s9;s10s11;s2;s3;s13;s13;s14s15;s14s16;s2;s2;s4;s6;s6;s6;s7;s7;s7;s8;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9905096 0.1173043 0.1093699 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= 65460 LenC2= 10507 LenP2D= 33281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.80D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -843.004618932788 -843.008515118682 -0.003896185895 -842.452432270360 0.556082848323 -843.156355504644 -0.703923234285 -843.174601365706 -0.018245861062 -843.279217455793 -0.104616090087 -843.359922625186 -0.080705169393 -843.361775789080 -0.001853163893 -843.372274890934 -0.010499101854 -843.372280629010 -0.000005738076 -843.372471184533 -0.000190555524 -843.372488622015 -0.000017437482 -843.372486109806 0.000002512209 -843.372476387782 0.000009722024 -843.372486797567 -0.000010409785 -843.372486921342 -0.000000123774 -843.372487039105 -0.000000117764 -843.372487051278 -0.000000012173 -843.372487052765 -0.000000001487 -843.372487053074 -0.000000000309 -843.372487053121 -0.000000000047 -843.372487053073 0.000000000048 -843.372487053 22 8.390550944889e+02 -4.762635732649e+03 1.679470749778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208163. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 8.03D+03 8.48D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.27D+03 7.43D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 8.99D+00 2.55D-01. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.47D-03 5.41D-03. 71 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.88D-07 4.29D-05. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.52D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.00D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 561 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 589.255 40.268 189.915 -15.661 5.213 119.183 1874.073 344.176 462.574 -118.823 -5.105 201.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3043.100S 2017-12-10T02:14:20.000+01:00 -18.73018 -14.05013 -14.00442 -9.96571 -9.96391 -9.94986 -9.94984 -9.94965 -9.94111 -9.91812 -9.91668 -9.91609 -9.91497 -9.91379 -9.90814 -9.90798 -9.90233 -9.89510 -9.87331 -9.86775 -0.91706 -0.89129 -0.85746 -0.77842 -0.75367 -0.71792 -0.69797 -0.69147 -0.67587 -0.66430 -0.63561 -0.60286 -0.59530 -0.56380 -0.55624 -0.53974 -0.51749 -0.50424 -0.48775 -0.46313 -0.45218 -0.43611 -0.42806 -0.41566 -0.40561 -0.39983 -0.39316 -0.39037 -0.38516 -0.38391 -0.37667 -0.37533 -0.36008 -0.35695 -0.35273 -0.35058 -0.33788 -0.33266 -0.32270 -0.31908 -0.31436 -0.30912 -0.28598 -0.28408 -0.27979 -0.27262 -0.23912 -0.23197 -0.22057 -0.21163 -0.18264 -0.17023 -0.12407 -0.04736 -0.03411 -0.02807 0.00824 0.05058 0.06488 0.07749 0.08361 0.09045 0.10092 0.10563 0.11077 0.11735 0.12127 0.12310 0.12946 0.13499 0.14120 0.14415 0.14731 0.16112 0.16403 0.16571 0.16911 0.17416 0.17728 0.18154 0.18530 0.19119 0.19366 0.19730 0.19774 0.20085 0.21509 0.21835 0.22256 0.23590 0.24066 0.25087 0.27007 0.27667 0.28374 0.28929 0.29160 0.29662 0.30067 0.30542 0.30802 0.30915 0.31466 0.32266 0.32638 0.33440 0.33679 0.34099 0.34297 0.34597 0.34976 0.35817 0.36387 0.37185 0.37580 0.37875 0.38595 0.38869 0.39650 0.39921 0.40540 0.41549 0.41887 0.42587 0.43913 0.44262 0.44675 0.44786 0.45758 0.46928 0.47483 0.48443 0.49766 0.49854 0.50989 0.52014 0.53596 0.54308 0.55345 0.56742 0.57050 0.58141 0.60330 0.61927 0.62309 0.63740 0.64686 0.65627 0.66655 0.68525 0.70274 0.72005 0.72465 0.74204 0.76506 0.79087 0.81127 0.82386 0.83009 0.88346 0.89123 0.90989 0.92081 0.92296 0.95503 0.96012 0.98060 0.98229 0.99349 1.00692 1.01995 1.02857 1.02894 1.03878 1.05378 1.05957 1.06713 1.07473 1.08386 1.09184 1.10867 1.11201 1.12900 1.13740 1.14522 1.15533 1.17528 1.19976 1.23103 1.28664 1.29622 1.30012 1.35092 1.35420 1.40723 1.45250 1.46583 1.50782 1.56975 1.73178 22.29271 22.34411 22.50636 22.54948 22.55111 22.56093 22.56504 22.57308 22.58867 22.61632 22.63932 22.65110 22.69601 22.71312 22.72791 22.76949 22.77738 31.52399 31.57898 41.58405 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 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.235435 -0.147010 -0.047036 -0.163391 0.362854 -0.700704 -0.724270 -0.508478 -0.011549 0.116638 -0.327018 -0.276374 0.408440 0.182563 -0.323538 -0.348974 -0.385195 -0.345403 -0.644613 -0.644916 0.239171 0.205719 0.256929 0.209324 0.223271 0.203637 0.219455 0.271614 0.249619 0.267166 0.242384 0.241145 0.256993 0.267821 0.241559 0.241330 0.221687 0.239091 0.222435 0.243062 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.235435 -0.147010 -0.047036 0.075780 0.362854 -0.028732 -0.077907 -0.236864 -0.011549 0.116638 -0.077399 -0.009208 0.408440 0.182563 -0.081154 -0.107829 -0.128202 -0.077583 0.059962 0.059672 0.00000 -3.96603704e+00 -2.93746714e-01 2.99443177e-01 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