Gaussian 09 GINC-KIMIK2132 CBGUSER 000027390 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,14,5,10,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1,19.1/rA:39O1O1NNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s1s8s9;s8;s9;s2s4;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32033.inp" -scrdir="/scratch/" chk=000027390.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 14 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 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 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 0 2 2 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 10 13 4 5 33 13 34 6 7 20 8 21 22 9 23 24 10 11 25 10 12 26 27 28 29 30 31 32 14 15 16 17 35 18 36 19 37 19 38 39 1.2315 1.2286 1.3844 1.4629 1.0195 1.3838 1.0147 1.5333 1.5328 1.0981 1.532 1.0994 1.0968 1.5321 1.0978 1.099 1.5222 1.5253 1.0976 1.5271 1.5265 1.0967 1.0948 1.0957 1.0943 1.0958 1.0949 1.0956 1.4862 1.3791 1.379 1.3948 1.0858 1.3948 1.0851 1.3949 1.0862 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 13 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 11 7 7 7 10 10 12 1 1 8 8 8 8 27 27 28 9 9 9 30 30 31 2 2 4 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 33 33 13 34 34 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 11 25 11 25 25 10 12 26 12 26 26 8 9 9 27 28 29 28 29 29 30 31 32 31 32 32 4 14 14 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 109.8749 106.9308 109.6472 118.6295 117.2662 123.8778 109.5837 109.6429 109.0131 110.4063 109.8241 108.3433 112.9913 109.0717 111.5907 108.2249 108.2313 106.4745 111.6007 109.8114 109.6042 109.34 109.5764 106.7877 110.4411 113.027 107.7065 110.0469 107.3548 108.0482 109.8976 110.4959 109.5757 111.5178 107.1629 108.1019 120.5056 122.3882 116.9448 110.7459 110.5132 112.3204 107.9241 108.0199 107.1384 111.3541 110.8977 110.8642 108.205 107.5502 107.821 125.1999 119.187 115.6074 118.8427 118.8505 122.3068 118.8442 122.0658 119.0892 118.8489 123.3653 117.7529 120.0013 120.0127 119.9859 120.002 120.0381 119.9581 119.9967 119.9991 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 5 5 33 33 4 4 4 33 33 33 3 3 34 34 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 11 11 25 25 6 6 6 10 10 10 25 25 25 7 7 12 12 26 26 7 7 7 10 10 10 26 26 26 2 2 4 4 13 13 16 16 13 13 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 5 5 5 5 5 5 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 13 34 13 34 6 7 20 6 7 20 2 14 2 14 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 11 25 10 11 25 10 11 25 10 12 26 10 12 26 10 12 26 1 9 1 9 1 9 27 28 29 27 28 29 27 28 29 1 8 1 8 1 8 30 31 32 30 31 32 30 31 32 15 16 15 16 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39 -121.7926 63.4611 119.2758 -55.4705 62.8886 -175.7837 -57.3312 -179.8621 -58.5344 59.9181 0.0035 -179.1199 174.3774 -4.746 177.2481 56.84 -60.5161 56.3816 -64.0265 178.6174 -63.0279 176.564 59.2079 -179.0499 59.5352 -57.478 -58.2187 -179.6337 63.3532 62.0833 -59.3316 -176.3448 -50.0685 73.705 -167.0149 70.8219 -165.4046 -46.1245 -174.1665 -50.3931 68.887 53.9898 177.476 -63.5127 175.6778 -60.8361 58.1753 -67.5982 55.888 174.8993 -136.3997 48.1083 98.1233 -77.3687 -19.2357 165.2723 58.9393 178.4836 -61.9311 -177.0708 -57.5264 62.0589 -60.1435 59.4009 178.9862 134.3128 -50.2869 11.4266 -173.1731 -106.6933 68.7069 -62.6639 57.8899 177.633 59.8797 -179.5666 -59.8235 177.4345 -62.0118 57.7313 -26.2009 153.8267 152.9786 -26.9938 -179.9772 -0.2996 -0.0058 179.6718 179.9772 -2.157 0.0058 177.8716 -0.005 179.9536 -179.6923 0.2663 0.005 179.5196 -177.981 1.5337 0.0155 -179.8982 -179.9431 0.1432 -0.0155 179.8982 -179.5305 0.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10354 LenP2D= 33239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.34D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00401 0.00483 0.00516 0.00578 0.00657 0.00838 0.01015 0.01546 0.01640 0.01772 0.01925 0.01957 0.02156 0.02157 0.02158 0.02161 0.02200 0.02249 0.02272 0.02294 0.02382 0.03594 0.03675 0.04142 0.04472 0.04549 0.04749 0.04779 0.04962 0.05238 0.05424 0.05548 0.05559 0.05627 0.05702 0.05714 0.06000 0.06431 0.08011 0.08242 0.08295 0.09488 0.12241 0.13116 0.14314 0.14641 0.15234 0.15850 0.15994 0.15999 0.16000 0.16000 0.16002 0.16005 0.16018 0.16050 0.16107 0.16280 0.17441 0.18463 0.20090 0.21770 0.22000 0.22032 0.23156 0.23463 0.24849 0.25039 0.25179 0.26944 0.27623 0.28168 0.29325 0.29401 0.29586 0.29798 0.29874 0.30510 0.33749 0.33781 0.33853 0.33940 0.33958 0.34023 0.34109 0.34157 0.34176 0.34202 0.34260 0.34300 0.34620 0.35227 0.35257 0.35263 0.35276 0.35331 0.36722 0.37429 0.42464 0.43459 0.44251 0.45297 0.45861 0.46372 0.46641 0.48443 0.49385 0.50589 0.88045 0.91600 RFO step: Lambda=-2.54340698D-08. 1 2 0.00106366 0.00000058 0.00000032 0.00000009 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 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 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 D101 D102 D103 D104 D105 D106 D107 D108 2.38117 2.38481 2.65537 2.80116 1.94212 2.64967 1.94379 2.91907 2.91697 2.11780 2.93630 2.09069 2.09149 2.93995 2.09684 2.09334 2.90598 2.94309 2.09020 2.91310 2.90856 2.10477 2.08891 2.08740 2.08821 2.08710 2.08893 2.08387 2.85920 2.68027 2.68405 2.66460 2.06915 2.66999 2.07323 2.67484 2.07009 2.67183 2.07041 2.07050 2.03127 1.96743 2.00610 2.12550 2.08649 2.07108 1.92430 1.88465 1.93961 1.92049 1.90463 1.88981 1.96888 1.87237 1.92459 1.92606 1.90572 1.86317 1.95449 1.92862 1.89527 1.89620 1.91675 1.87069 1.94245 1.97096 1.90024 1.91530 1.85343 1.87644 1.91968 1.96160 1.86903 1.96027 1.84813 1.89919 2.11778 2.12691 2.03830 1.91315 1.93361 1.96287 1.88453 1.88136 1.88592 1.93194 1.92985 1.93794 1.89359 1.86965 1.89918 2.15688 2.13166 1.99442 2.04624 2.15582 2.08050 2.10237 2.06203 2.11873 2.09951 2.10711 2.07565 2.09639 2.09229 2.09449 2.09677 2.09181 2.09453 2.09058 2.09711 2.09543 -1.99421 1.16395 1.91713 -1.20789 1.14032 -3.04416 -0.97389 -2.78786 -0.68916 1.38112 -0.09280 3.07128 3.03237 -0.08674 3.06404 0.93937 -1.08332 0.98705 -1.13762 3.12288 -1.08420 3.07432 1.05163 -3.12986 1.03681 -1.01033 -1.02877 3.13790 1.09076 1.05155 -1.06496 -3.11210 -0.86643 1.29687 -2.90354 1.22761 -2.89227 -0.80949 -3.01281 -0.84952 1.23326 0.94239 3.14036 -1.05813 3.07749 -1.00773 1.07697 -1.16473 1.03324 3.11793 -2.34796 0.81454 1.74070 -1.37999 -0.28247 2.88003 1.03313 3.11113 -1.05944 -3.07190 -0.99391 1.11871 -1.06335 1.01465 3.12726 2.31275 -0.84987 0.11402 -3.04859 -1.95665 1.16392 -1.06777 1.03119 3.14115 1.10801 -3.07621 -0.96625 -3.13479 -1.03583 1.07413 -0.43423 2.66904 2.68523 -0.49468 3.12811 -0.00162 0.02312 -3.10661 -3.12070 -0.02571 -0.01813 3.07686 -0.01001 3.13597 3.11933 -0.01788 0.00006 3.12901 -3.09576 0.03318 -0.00830 -3.13719 3.12890 0.00001 0.01324 -3.14104 -3.11568 0.01321 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 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-0.00018 -0.00011 -0.00013 -0.00006 -0.00049 -0.00048 -0.00050 -0.00041 -0.00041 -0.00042 -0.00046 -0.00046 -0.00047 0.00007 0.00000 0.00002 -0.00005 0.00008 0.00000 -0.00045 -0.00047 -0.00046 -0.00043 -0.00044 -0.00044 -0.00051 -0.00052 -0.00052 -0.00027 -0.00016 -0.00022 -0.00011 0.00006 0.00008 -0.00004 -0.00002 -0.00005 -0.00004 0.00006 0.00008 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 -0.00005 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00010 -0.00007 -0.00002 0.00000 -0.00006 0.00009 -0.00006 0.00008 -0.00001 0.00000 -0.00007 -0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00012 0.00002 0.00022 0.00000 -0.00005 0.00002 0.00005 -0.00010 0.00007 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00007 -0.00004 -0.00001 0.00002 0.00003 -0.00005 -0.00011 0.00004 0.00007 0.00002 0.00000 0.00005 -0.00003 0.00004 -0.00005 -0.00002 0.00004 0.00006 0.00004 -0.00004 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00002 0.00005 0.00007 -0.00012 0.00006 -0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00011 0.00012 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00004 -0.00126 0.00045 -0.00175 -0.00004 -0.00035 -0.00039 -0.00045 0.00007 0.00003 -0.00003 0.00051 0.00036 -0.00119 -0.00133 -0.00005 0.00003 -0.00003 0.00004 0.00012 0.00006 0.00008 0.00016 0.00010 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00006 0.00004 0.00003 -0.00012 -0.00002 -0.00003 -0.00012 -0.00002 -0.00003 -0.00009 -0.00006 -0.00001 -0.00010 -0.00008 -0.00002 -0.00001 0.00001 0.00007 -0.00007 -0.00003 -0.00018 -0.00013 -0.00014 -0.00010 -0.00062 -0.00064 -0.00063 -0.00055 -0.00056 -0.00056 -0.00061 -0.00062 -0.00061 0.00013 0.00009 0.00005 0.00001 0.00014 0.00009 -0.00055 -0.00058 -0.00057 -0.00048 -0.00051 -0.00050 -0.00063 -0.00066 -0.00065 -0.00037 -0.00033 -0.00022 -0.00018 0.00004 0.00007 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00004 2.38117 2.38481 2.65536 2.80106 1.94205 2.64965 1.94378 2.91901 2.91706 2.11774 2.93637 2.09068 2.09150 2.93988 2.09684 2.09332 2.90602 2.94306 2.09020 2.91308 2.90859 2.10479 2.08892 2.08739 2.08820 2.08709 2.08892 2.08386 2.85918 2.68029 2.68407 2.66462 2.06915 2.66997 2.07323 2.67484 2.07009 2.67186 2.07042 2.07049 2.03138 1.96745 2.00632 2.12551 2.08644 2.07110 1.92435 1.88456 1.93968 1.92048 1.90465 1.88977 1.96885 1.87236 1.92466 1.92602 1.90571 1.86320 1.95452 1.92857 1.89516 1.89624 1.91682 1.87072 1.94245 1.97101 1.90021 1.91535 1.85338 1.87642 1.91972 1.96166 1.86906 1.96023 1.84803 1.89919 2.11777 2.12691 2.03830 1.91316 1.93359 1.96291 1.88453 1.88134 1.88591 1.93190 1.92982 1.93795 1.89361 1.86968 1.89920 2.15693 2.13173 1.99430 2.04630 2.15575 2.08051 2.10236 2.06202 2.11874 2.09950 2.10700 2.07577 2.09639 2.09225 2.09454 2.09678 2.09182 2.09452 2.09058 2.09715 2.09539 -1.99546 1.16441 1.91538 -1.20793 1.13997 -3.04455 -0.97434 -2.78779 -0.68912 1.38108 -0.09229 3.07164 3.03118 -0.08807 3.06399 0.93939 -1.08335 0.98709 -1.13750 3.12294 -1.08412 3.07447 1.05173 -3.12985 1.03679 -1.01029 -1.02876 3.13788 1.09080 1.05156 -1.06499 -3.11207 -0.86649 1.29691 -2.90351 1.22750 -2.89229 -0.80953 -3.01293 -0.84953 1.23323 0.94230 3.14030 -1.05814 3.07739 -1.00781 1.07695 -1.16475 1.03325 3.11800 -2.34803 0.81451 1.74052 -1.38012 -0.28261 2.87993 1.03251 3.11049 -1.06007 -3.07246 -0.99447 1.11815 -1.06396 1.01403 3.12665 2.31288 -0.84978 0.11408 -3.04858 -1.95651 1.16401 -1.06833 1.03061 3.14058 1.10753 -3.07672 -0.96675 -3.13543 -1.03649 1.07348 -0.43460 2.66872 2.68501 -0.49486 3.12815 -0.00155 0.02312 -3.10658 -3.12072 -0.02572 -0.01811 3.07688 -0.01003 3.13596 3.11928 -0.01792 0.00003 3.12897 -3.09579 0.03315 -0.00829 -3.13719 3.12890 0.00000 0.01326 -3.14101 -3.11566 0.01325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.004288 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.177829e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 10 13 4 5 33 13 34 6 7 20 8 21 22 9 23 24 10 11 25 10 12 26 27 28 29 30 31 32 14 15 16 17 35 18 36 19 37 19 38 39 1.2601 1.262 1.4052 1.4823 1.0277 1.4021 1.0286 1.5447 1.5436 1.1207 1.5538 1.1063 1.1068 1.5558 1.1096 1.1077 1.5378 1.5574 1.1061 1.5415 1.5391 1.1138 1.1054 1.1046 1.105 1.1044 1.1054 1.1027 1.513 1.4183 1.4203 1.41 1.0949 1.4129 1.0971 1.4155 1.0954 1.4139 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 13 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 11 7 7 7 10 10 12 1 1 8 8 8 8 27 27 28 9 9 9 30 30 31 2 2 4 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 33 33 13 34 34 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 11 25 11 25 25 10 12 26 12 26 26 8 9 9 27 28 29 28 29 29 30 31 32 31 32 32 4 14 14 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 116.3831 112.7253 114.9411 121.7824 119.547 118.6639 110.2544 107.9828 111.1314 110.0361 109.1273 108.2783 112.8086 107.2786 110.2711 110.3549 109.1899 106.7519 111.9842 110.5017 108.5909 108.6444 109.8217 107.1829 111.2941 112.9278 108.8758 109.7387 106.1937 107.512 109.9896 112.3912 107.0874 112.3153 105.89 108.8155 121.3396 121.8632 116.786 109.6154 110.7877 112.4639 107.9758 107.7941 108.0552 110.692 110.5725 111.0356 108.4946 107.1232 108.8151 123.5801 122.135 114.2719 117.2409 123.5195 119.2039 120.4568 118.1453 121.3942 120.2929 120.7286 118.9257 120.1144 119.8796 120.0056 120.1361 119.852 120.0079 119.7814 120.1556 120.059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 5 5 33 33 4 4 4 33 33 33 3 3 34 34 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 11 11 25 25 6 6 6 10 10 10 25 25 25 7 7 12 12 26 26 7 7 7 10 10 10 26 26 26 2 2 4 4 13 13 16 16 13 13 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 5 5 5 5 5 5 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 13 34 13 34 6 7 20 6 7 20 2 14 2 14 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 11 25 10 11 25 10 11 25 10 12 26 10 12 26 10 12 26 1 9 1 9 1 9 27 28 29 27 28 29 27 28 29 1 8 1 8 1 8 30 31 32 30 31 32 30 31 32 15 16 15 16 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 -114.2596 66.6897 109.8436 -69.2071 65.3356 -174.4177 -55.7998 -159.7324 -39.4857 79.1321 -5.3171 175.9715 173.7417 -4.9697 175.5563 53.8218 -62.0695 56.5536 -65.1808 178.9279 -62.1202 176.1453 60.2541 -179.328 59.4049 -57.8878 -58.9443 179.7886 62.4959 60.2494 -61.0177 -178.3104 -49.6426 74.3051 -166.3604 70.3371 -165.7151 -46.3806 -172.6215 -48.6737 70.6608 53.9948 179.9293 -60.6266 176.3271 -57.7384 61.7057 -66.7342 59.2003 178.6445 -134.5281 46.6697 99.7346 -79.0676 -16.1843 165.0134 59.1941 178.2545 -60.7014 -176.0072 -56.9467 64.0974 -60.9254 58.135 179.1791 132.5106 -48.6939 6.5331 -174.6714 -112.108 66.6874 -61.179 59.0828 179.9749 63.4844 -176.2538 -55.3618 -179.6105 -59.3487 61.5433 -24.8797 152.9249 153.8525 -28.3428 179.2277 -0.0926 1.3245 -177.9959 -178.8027 -1.4728 -1.0388 176.2911 -0.5734 179.6778 178.7245 -1.0243 0.0034 179.2789 -177.3743 1.9013 -0.4756 -179.7476 179.2728 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,14,5,10,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1,19.1/rA:39O1O1NNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s1s8s9;s8;s9;s2s4;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.951633 0.000000 5.405430 2.763375 0.000000 6.243586 2.320372 1.384407 0.000000 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0.81384 0.75996 0.40415 0.91896 0.89119 0.83972 -0.08539 -0.09670 0.07443 1.17434 0.81399 0.75518 0.54013 0.91923 0.90507 0.81386 0.03989 0.21184 0.19675 1.17431 0.81399 0.75091 0.53517 0.93684 0.89354 0.81999 0.17061 0.08426 0.20780 1.17438 0.81411 0.75728 0.51022 0.93911 0.87430 0.81136 0.11458 0.04796 0.18409 1.17438 0.81409 0.75584 0.50781 0.91721 0.89226 0.81641 -0.02543 0.18817 0.20936 1.17439 0.81413 0.75859 0.50450 0.93533 0.87842 0.80842 0.11955 0.08872 0.15249 0.52649 0.26986 0.51309 0.22968 0.51766 0.26603 0.51870 0.28236 0.51264 0.24385 0.51655 0.22650 0.51740 0.23719 0.51395 0.25762 0.51363 0.24194 0.51738 0.27108 0.51232 0.25739 0.51506 0.27567 0.51215 0.24784 0.51374 0.23213 0.50054 0.20283 0.51430 0.20671 0.52268 0.25098 0.51999 0.24192 0.52083 0.24604 0.51994 0.24274 -2.1991 1.7794 -5.9441 6.5829 -117.7179 -113.7086 -114.0855 -9.6675 -8.9870 1.9046 -2.5473 1.4621 1.0852 -9.6675 -8.9870 1.9046 -232.5237 6.4948 -0.6487 -13.4069 -22.9945 -40.2786 -11.4754 -4.7443 -13.6341 0.3411 -8292.9784 -1141.9705 -511.2993 -189.6459 -343.2448 14.1997 20.5087 20.5818 17.1979 -1533.2088 -1559.9633 -271.0174 -124.0094 25.8779 -17.1422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,14,5,10,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1,19.1/rA:39O1O1NNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s1s8s9;s8;s9;s2s4;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.044038 0.000000 5.474038 2.845747 0.000000 6.460296 2.348626 1.405162 0.000000 4.181859 3.900925 1.482313 2.454155 0.000000 3.611488 3.776973 2.483691 3.023186 1.544704 0.000000 3.591246 4.906616 2.448005 3.753968 1.543591 2.530341 0.000000 2.442981 5.286747 3.877359 4.485299 2.580961 1.553821 3.004223 0.000000 2.452533 6.183592 3.848608 5.012543 2.569245 3.012872 1.555756 2.622549 0.000000 1.260061 6.116714 4.323733 5.290203 2.964484 2.552372 2.537012 1.537781 1.541546 0.000000 3.351765 6.179753 4.594167 4.948197 3.254840 2.593333 3.877601 1.557414 3.299494 2.531404 0.000000 2.816978 7.327176 5.019564 6.306846 3.942814 4.430634 2.571699 3.968752 1.539146 2.558741 4.670561 0.000000 7.115774 1.261989 2.452738 1.402145 3.512525 3.588265 4.769278 5.104069 6.020241 6.053321 5.708626 7.296185 0.000000 8.279034 2.431698 3.775813 2.449365 4.701333 4.673637 6.090966 6.069856 7.246037 7.203269 6.398091 8.606636 1.513023 0.000000 9.411718 2.883740 4.918578 3.690235 5.962792 5.857516 7.270066 7.271571 8.485565 8.397740 7.699076 9.792258 2.503097 1.418339 0.000000 8.482762 3.689235 4.311482 2.937703 4.946199 4.925307 6.446115 6.124643 7.424652 7.365212 6.098420 8.874787 2.584577 1.420336 2.448445 0.000000 10.576894 4.279397 6.183671 4.869932 7.153409 7.006811 8.530490 8.336833 9.687731 9.557558 8.593050 11.046501 3.813272 2.455074 1.410045 2.826332 0.000000 9.760049 4.859734 5.715609 4.330630 6.333301 6.249226 7.842757 7.358146 8.775531 8.665340 7.194349 10.244383 3.868964 2.457267 2.825211 1.412896 2.447576 0.000000 10.738803 5.100018 6.520886 5.130096 7.314868 7.178964 8.784447 8.379791 9.820265 9.681162 8.376008 11.253858 4.350563 2.839191 2.448374 2.449732 1.415465 1.413874 0.000000 4.562780 4.633303 2.156607 2.738954 1.120689 2.185527 2.173412 2.841795 2.797838 3.303220 2.937836 4.224489 3.974133 4.906058 6.269441 4.838758 7.327948 6.151352 7.281142 0.000000 3.725990 3.340821 2.647782 3.285331 2.150653 1.106346 2.775478 2.198695 3.421736 2.892085 3.534950 4.619006 3.534378 4.772953 5.773186 5.309675 7.012875 6.637002 7.390464 3.080440 0.000000 4.512617 3.486631 2.760309 2.744587 2.189910 1.106771 3.496923 2.183999 4.017130 3.499563 2.746304 5.486017 3.102522 3.911768 5.115241 4.021728 6.153892 5.280142 6.228175 2.525253 1.776175 0.000000 4.493165 5.376941 2.699586 4.003138 2.194000 3.501637 1.109601 4.026883 2.180675 3.490730 4.688127 2.786981 5.150983 6.441027 7.612565 6.776686 8.859391 8.155777 9.101221 2.521127 3.778356 4.353977 0.000000 3.654577 4.627765 2.656978 4.015409 2.167959 2.772452 1.107746 3.368393 2.194597 2.834707 4.551577 2.816246 4.779129 6.218526 7.255446 6.791946 8.588940 8.203487 9.009755 3.085929 2.557303 3.784925 1.784533 0.000000 2.519706 5.538180 4.644052 5.145803 3.510253 2.179409 3.915348 1.106087 3.507497 2.130005 2.164639 4.669679 5.514009 6.417286 7.503442 6.526695 8.533706 7.688353 8.621157 3.879759 2.438708 2.577034 4.990414 4.050602 0.000000 3.076403 6.647911 4.130425 5.134014 2.782655 3.375856 2.163149 2.883958 1.113797 2.134734 2.997176 2.171476 6.278011 7.358671 8.681354 7.333800 9.795588 8.626280 9.775020 2.544509 4.059535 4.198278 2.487016 3.088571 3.883870 0.000000 4.277378 5.994329 4.803265 4.845254 3.675375 2.833051 4.617411 2.191653 4.287911 3.489732 1.105406 5.716041 5.439443 5.897992 7.162666 5.461023 7.930892 6.435157 7.617213 3.327995 3.765220 2.535387 5.425794 5.242651 2.498602 3.999124 0.000000 3.209078 7.208421 5.627011 6.046538 4.231254 3.549025 4.600300 2.206081 3.687694 2.761511 1.104603 4.829547 6.790939 7.469674 8.751748 7.135169 9.617332 8.173716 9.364148 3.917822 4.372259 3.771274 5.397705 5.242216 2.497547 3.342615 1.787660 0.000000 3.834393 6.317131 4.336417 4.719827 2.994295 2.888347 3.588842 2.227513 3.068626 2.844553 1.105031 4.452869 5.700239 6.382308 7.755033 5.998545 8.643472 7.111109 8.365879 2.347511 3.938836 3.088150 4.182962 4.470044 3.107590 2.449181 1.785943 1.788257 0.000000 2.865685 7.195441 5.176228 6.517061 4.267196 4.604121 2.839780 4.261133 2.188625 2.847718 5.249069 1.104448 7.354566 8.748448 9.834504 9.176381 11.144184 10.570105 11.480468 4.793966 4.524917 5.706385 3.160435 2.634294 4.787882 3.097629 6.243109 5.436793 5.198758 0.000000 3.908151 7.663037 5.162832 6.472258 4.255349 5.060379 2.821686 4.798444 2.187835 3.516391 5.369332 1.105412 7.564219 8.869790 10.060961 9.128797 11.313598 10.496316 11.513381 4.427723 5.294603 6.078890 2.581184 3.164079 5.608519 2.509885 6.393274 5.598688 4.952308 1.793405 0.000000 2.680924 8.230977 5.960339 7.184146 4.754984 5.055867 3.532470 4.273481 2.191680 2.788627 4.780698 1.102736 8.172578 9.429309 10.647271 9.604683 11.866118 10.942395 12.003931 4.908428 5.313763 6.070274 3.800339 3.827899 4.865941 2.529837 5.875531 4.684487 4.622574 1.775671 1.795617 0.000000 5.987981 3.431034 1.027725 2.036287 2.130322 3.392191 2.575838 4.665418 4.082026 4.858456 5.350104 5.036801 3.088912 4.360929 5.412011 4.925164 6.671087 6.286343 7.046862 2.640990 3.508049 3.767318 2.402290 2.767497 5.496796 4.343250 5.658359 6.342036 4.951185 5.192295 4.967740 6.049317 0.000000 6.935323 3.245462 2.111407 1.028609 2.869539 3.560545 4.215359 4.862149 5.353706 5.712751 5.010819 6.691193 2.099444 2.564060 3.893593 2.572440 4.862803 3.890188 4.863763 2.738458 4.057841 3.162288 4.332009 4.687871 5.603767 5.260992 4.832971 6.104835 4.622284 7.047943 6.778770 7.515299 2.535854 0.000000 9.467857 2.552841 4.995963 3.968493 6.143617 6.031000 7.307072 7.495280 8.593850 8.514006 8.122967 9.803321 2.654696 2.162342 1.094945 3.430350 2.189900 3.919706 3.449687 6.621007 5.750892 5.426285 7.652709 7.130813 7.678972 8.918256 7.679108 9.170699 8.226931 9.727098 10.075714 10.702757 5.422908 4.395534 0.000000 7.789484 4.022676 3.933996 2.691080 4.304979 4.346725 5.826409 5.411353 6.672920 6.642177 5.206900 8.153504 2.834520 2.193958 3.449221 1.097107 3.922474 2.167812 3.435623 4.011557 4.932106 3.460083 6.157001 6.317979 5.912090 6.469388 4.589562 6.233203 5.019262 8.555469 8.403749 8.823670 4.585170 2.118387 4.342204 0.000000 11.470870 4.941071 7.081183 5.818691 8.111907 7.936353 9.441798 9.282006 10.636336 10.487125 9.607506 11.960823 4.677075 3.445812 2.174219 3.921765 1.095445 3.440768 2.180450 8.350113 7.846847 7.109470 9.767384 9.421005 9.422327 10.796949 8.942984 10.623586 9.694890 11.998012 12.230612 12.801758 7.526594 5.877846 2.526257 5.017772 0.000000 10.098774 5.815290 6.344985 5.005431 6.793059 6.715586 8.314991 7.668150 9.120761 9.001978 7.281092 10.616172 4.757224 3.448420 3.920685 2.176628 3.441109 1.095615 2.179184 6.446094 7.238995 5.722541 8.611389 8.788763 8.020234 8.848440 6.460323 8.194902 7.146197 11.035249 10.859533 11.243815 6.915628 4.410307 5.015021 2.489117 4.347124 0.000000 11.734081 6.170714 7.598693 6.202371 8.362880 8.204250 9.845779 9.349612 10.849104 10.685674 9.260012 12.298363 5.446050 3.934850 3.441365 3.442332 2.182239 2.179770 1.095659 8.276230 8.439117 7.222705 10.153688 10.094069 9.561863 10.762852 8.444078 10.213143 9.251456 12.547527 12.556375 13.026953 8.111234 5.878608 4.358897 4.337279 2.513684 2.510650 0.000000 0.9349659 0.1457963 0.1375732 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= 224 224 224 224 225 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 11935 NPrTT= 60490 LenC2= 10254 LenP2D= 32766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.03D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.963235751502 -841.832047239059 0.131188512443 -842.226848568831 -0.394801329772 -842.267115051552 -0.040266482721 -842.392622964109 -0.125507912557 -842.400279789504 -0.007656825395 -842.402398540663 -0.002118751159 -842.402497243673 -0.000098703010 -842.402516645897 -0.000019402224 -842.402538139194 -0.000021493297 -842.402538234937 -0.000000095743 -842.402538550450 -0.000000315514 -842.402538685985 -0.000000135534 -842.402538725160 -0.000000039176 -842.402538726867 -0.000000001707 -842.402538727049 -0.000000000182 -842.402538727110 -0.000000000061 -842.402538727086 0.000000000025 -842.402538727 18 8.395242093040e+02 -4.778358014428e+03 1.688769223012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.65177535e-01 7.00065646e-01 -2.33858006e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 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 0.032927379 0.005698745 0.025527661 0.016379809 -0.032071407 0.038527190 0.013208326 -0.009565691 -0.002521739 -0.014841204 -0.003739334 0.004037087 0.011971213 0.000864890 0.013206669 -0.000125047 0.000276496 0.002808916 -0.007333027 0.001070060 -0.002466179 -0.003228307 -0.005581189 0.004753816 0.006076015 -0.008476970 0.006584951 -0.020647600 0.003659958 -0.019841596 0.003767824 0.006551263 -0.005792486 0.006074083 0.002183784 -0.001604970 -0.019072889 0.018024196 -0.019679131 0.033512067 -0.011536215 -0.006930121 -0.021626724 -0.009197886 0.010931811 -0.008349790 0.023944357 -0.013502052 -0.009385178 -0.004929332 0.005644322 -0.000938840 0.012207901 -0.007337135 -0.011393220 0.007150489 -0.002552325 0.002145018 0.010884622 -0.011064573 -0.002018917 -0.006281369 0.001662745 -0.006069999 0.001194747 -0.001348235 0.001279170 -0.004887579 -0.005864266 -0.001399817 -0.002418900 0.004575095 0.002626273 0.002598742 0.004740009 -0.002893772 0.005560446 -0.007773982 -0.005881489 0.003042956 0.000999741 0.004056783 0.005035849 0.000605024 -0.000980361 -0.002069169 -0.007047043 0.000218351 -0.002103715 0.004859324 -0.000362797 -0.004661760 -0.005467425 0.004495866 0.002590354 0.001255203 0.005140510 -0.015661952 -0.004572137 -0.009240606 0.007552100 -0.005458375 0.006185488 -0.004329732 0.002690952 0.007394573 0.000469858 -0.000873524 -0.005416613 -0.002227135 0.002533013 -0.000604250 0.005816862 -0.003347680 -0.005648300 0.003360661 -0.000898555 0.038527190 0.010368740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.423157621664 -842.423188802403 -0.000031180739 -842.423188151230 0.000000651173 -842.423188984632 -0.000000833402 -842.423189050018 -0.000000065387 -842.423189058712 -0.000000008694 -842.423189059446 -0.000000000734 -842.423189059495 -0.000000000049 -842.423189059556 -0.000000000061 -842.423189060 9 8.381749456644e+02 -4.719770690708e+03 1.660372659058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 4160749568 MDV= 3807706126 LenX= 3807706126 LenY= 3807652785 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.754354 -18.732169 -14.053828 -14.027449 -10.002878 -9.983759 -9.945747 -9.928797 -9.925428 -9.921412 -9.920944 -9.919728 -9.917976 -9.915305 -9.914686 -9.911341 -9.899858 -9.898569 -9.885061 -0.953506 -0.949198 -0.902790 -0.793723 -0.781641 -0.744040 -0.715953 -0.696043 -0.687936 -0.663311 -0.622120 -0.602016 -0.578554 -0.558142 -0.553826 -0.533603 -0.531800 -0.503929 -0.476970 -0.472625 -0.454300 -0.436896 -0.421372 -0.414473 -0.405948 -0.400363 -0.395275 -0.388794 -0.386108 -0.376727 -0.365192 -0.360181 -0.353716 -0.348546 -0.335451 -0.329661 -0.326502 -0.324657 -0.322254 -0.318046 -0.311590 -0.300850 -0.295119 -0.291369 -0.285335 -0.240827 -0.238009 -0.227043 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2.414276 2.076490 2.560966 2.612803 2.689568 2.595669 2.966936 2.825842 2.864449 2.671550 2.860831 2.942019 2.915488 2.903228 2.924191 2.945108 2.859082 3.036061 2.775107 2.983863 3.007592 2.857917 2.881974 2.776096 2.592625 2.644669 2.691431 2.700640 2.650059 2.800212 2.633329 2.620126 2.724962 2.684101 2.655122 2.794094 2.931703 2.696755 3.042774 3.027667 3.529040 3.028171 3.250491 3.436996 5.099607 5.167813 57.411787 57.419071 57.408965 57.406562 57.406765 57.404770 57.409691 57.400804 57.395529 57.390433 57.375879 57.385227 57.394377 57.390161 57.381163 80.092087 80.049230 105.844481 105.843970 8.381749456644D+02 PT2857.300S 2017-04-30T04:17:26.000+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 O O N N 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 -0.174246 -0.216943 -0.198081 -0.446189 -0.107843 -0.443743 -0.477394 -0.191015 -0.158221 0.136939 -0.751416 -0.737564 0.179331 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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 -18.75435 -18.73217 -14.05383 -14.02745 -10.00288 -9.98376 -9.94575 -9.92880 -9.92543 -9.92141 -9.92094 -9.91973 -9.91798 -9.91530 -9.91469 -9.91134 -9.89986 -9.89857 -9.88506 -0.95351 -0.94920 -0.90279 -0.79372 -0.78164 -0.74404 -0.71595 -0.69604 -0.68794 -0.66331 -0.62212 -0.60202 -0.57855 -0.55814 -0.55383 -0.53360 -0.53180 -0.50393 -0.47697 -0.47263 -0.45430 -0.43690 -0.42137 -0.41447 -0.40595 -0.40036 -0.39527 -0.38879 -0.38611 -0.37673 -0.36519 -0.36018 -0.35372 -0.34855 -0.33545 -0.32966 -0.32650 -0.32466 -0.32225 -0.31805 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0.05111 -0.34220 0.02011 0.02269 0.09990 0.00232 -0.11071 -0.93266 0.90365 -1.80328 1.44097 0.34746 0.93759 0.38638 -0.72852 -0.32551 0.07407 0.51180 -0.16531 -0.36178 0.25861 0.00305 -0.09123 0.00352 0.30969 -0.28703 -0.29640 -0.16820 -0.32817 -0.05576 -0.27788 -0.19503 0.22514 0.35459 -0.32161 0.09154 -0.16758 -0.28791 2.17330 0.98929 1.90633 -1.45933 -1.59468 0.09900 -0.40382 -0.46684 -0.08274 0.81913 0.01559 -0.40152 -0.29850 0.22689 0.18715 -0.10124 0.04148 -0.10944 0.09767 0.12043 -0.60314 0.12720 0.12586 0.25557 0.17535 -0.76974 -0.20441 -0.46740 0.45549 -0.00270 -0.32538 -0.19750 -0.00331 0.28709 -0.00122 -0.44763 -0.30985 -0.25173 -1.83209 -0.23597 -1.89685 -1.30818 0.06830 -0.25806 0.19205 0.27902 2.98485 -0.24591 0.21396 0.43448 0.34114 0.27110 -0.24727 -1.97210 -1.11087 0.06635 0.00400 -0.04774 -0.07134 0.00626 0.09860 -0.01650 0.01222 -0.07139 -0.04788 0.00225 0.02809 0.05168 0.00033 0.00796 0.00566 0.00951 -0.03330 -0.00790 -0.00760 0.00007 -0.00261 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13255 0.85914 0.97848 0.86087 1.14395 1.12142 1.09916 0.29532 0.38458 0.32047 1.13253 0.85916 0.97589 0.85494 1.26865 1.04344 1.06171 0.43765 0.33402 0.26975 1.15929 0.83104 0.82768 0.78400 0.81770 0.96903 1.25352 0.05601 0.17172 0.41417 1.15917 0.83116 0.82163 0.72826 0.92586 1.15031 1.01070 0.15920 0.41480 0.22809 1.17440 0.81408 0.73233 0.55807 0.81641 0.85103 0.90896 -0.00021 0.03284 0.16033 1.17429 0.81416 0.72358 0.64069 0.88338 0.89746 0.88376 0.12764 0.13877 0.14388 1.17429 0.81415 0.72189 0.65584 0.84842 0.88044 0.93198 0.07100 0.14532 0.22890 1.17430 0.81402 0.71998 0.63304 0.85606 0.86110 0.91264 0.04189 0.04150 0.12385 1.17431 0.81406 0.72490 0.56214 0.87289 0.86616 0.89061 0.02073 0.08981 0.12333 1.17472 0.81376 0.79327 0.38241 0.86254 0.76885 0.79259 0.03851 0.12571 0.10561 1.17426 0.81433 0.72472 0.70326 0.92834 0.88051 0.89238 0.24753 0.18662 0.18436 1.17423 0.81433 0.72386 0.71084 0.88004 0.90660 0.92460 0.15671 0.21249 0.22227 1.17455 0.81400 0.79218 0.25094 0.87132 0.78690 0.82575 0.08916 0.14973 0.06343 1.17437 0.81394 0.75515 0.46070 0.89889 0.86382 0.83799 -0.07495 -0.05728 0.04393 1.17441 0.81403 0.75597 0.56256 0.90586 0.87641 0.82211 0.03920 0.21301 0.19510 1.17439 0.81404 0.75088 0.55702 0.92696 0.86504 0.81884 0.15862 0.10218 0.19889 1.17442 0.81415 0.75661 0.52451 0.92904 0.85355 0.82182 0.10326 0.07498 0.16710 1.17442 0.81414 0.75581 0.52031 0.90433 0.87457 0.82544 -0.02246 0.18684 0.20071 1.17444 0.81417 0.75860 0.52430 0.92807 0.85638 0.81205 0.12119 0.10381 0.13408 0.51664 0.28769 0.50951 0.23794 0.51335 0.27902 0.51362 0.29050 0.50942 0.25268 0.51240 0.23983 0.51060 0.26251 0.50983 0.26352 0.50987 0.24933 0.51276 0.27765 0.50872 0.26432 0.51070 0.28483 0.50847 0.25159 0.50069 0.22216 0.49521 0.21197 0.51014 0.21600 0.51694 0.26189 0.51524 0.25154 0.51569 0.25504 0.51534 0.25157 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N 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 -0.195936 -0.237733 -0.284166 -0.429175 -0.048242 -0.427592 -0.472225 -0.178397 -0.138939 0.142037 -0.736311 -0.725954 0.182042 0.283432 -0.358638 -0.366873 -0.219447 -0.234102 -0.227088 0.195671 0.252550 0.207631 0.195886 0.237900 0.247773 0.226889 0.226650 0.240803 0.209594 0.226963 0.204468 0.239949 0.277149 0.292818 0.273859 0.221170 0.233222 0.229267 0.233093 0.00000 -9.97050975e-01 6.12391253e-01 -2.32489252e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5343 1.5565 -5.9093 6.6155 -117.7999 -111.9611 -115.4517 -9.7620 -9.1928 1.5422 -2.7290 3.1098 -0.3808 -9.7620 -9.1928 1.5422 -255.7849 0.1293 0.0203 -7.7508 -15.1614 -45.8525 -14.7007 -2.3832 -12.7343 4.1701 -8820.9413 -1118.8932 -563.6508 -216.3121 -408.6319 15.5750 21.5154 -9.8116 12.5601 -1619.3366 -1661.2413 -275.8439 -134.2880 22.1306 -20.0761 0 -842.4231891 7.603E-9 1.256E-5 -2.0289454,2.3120578,-0.2831124,-7.2578362,-6.8346126,1.1465893 C01 [X(C15H20N2O2)] -0.997051 0.6123913 -2.3248925 @ -0.000003607 -0.000000364 0.000001439 -0.000005221 0.000015620 -0.000018667 0.000015328 -0.000010635 -0.000013129 0.000004496 0.000050754 0.000026828 -0.000036586 0.000019195 -0.000013523 -0.000018461 -0.000013975 0.000001505 0.000048584 -0.000012242 0.000001949 0.000005163 0.000004119 0.000000555 -0.000011907 -0.000017035 0.000015121 0.000002338 -0.000021163 -0.000005731 0.000002258 0.000002831 -0.000000008 0.000005165 -0.000000844 0.000004814 0.000003904 -0.000039744 -0.000012220 0.000017608 0.000007808 0.000005395 -0.000024086 -0.000003973 0.000001981 0.000000084 0.000021020 -0.000016424 0.000000983 0.000006123 -0.000008775 0.000005793 -0.000002788 -0.000004275 -0.000004900 0.000003666 -0.000001510 0.000002600 -0.000019165 0.000021325 0.000000432 0.000004375 -0.000007713 0.000003783 0.000000664 0.000002321 -0.000007329 0.000003818 0.000005245 -0.000013442 0.000005302 -0.000002461 0.000004281 -0.000003682 -0.000002869 0.000001953 0.000005843 0.000004273 0.000002705 -0.000004572 -0.000001938 -0.000002186 -0.000005172 0.000005154 0.000005349 0.000002182 0.000008066 -0.000001970 0.000001802 0.000002215 -0.000002630 -0.000000811 0.000012991 -0.000002781 -0.000006680 0.000002919 -0.000017329 0.000023671 0.000015575 0.000003621 -0.000024670 -0.000010401 0.000001483 0.000004489 -0.000004763 0.000006202 -0.000010559 0.000005510 0.000001932 0.000002750 -0.000006453 -0.000000052 0.000005425 -0.000003232 0.000006443 0.000006616 -0.000011088 240.17269999999985 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,14,5,10,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1,19.1/rA:39O1O1NNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s1s8s9;s8;s9;s2s4;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000027390 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,14,5,10,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1,19.1/rA:39O1O1NNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s1s8s9;s8;s9;s2s4;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-756.inp" -scrdir="/scratch/" chk=000027390-Freq.chk nprocshared=8 mem=31GB #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 000027390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 14 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 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 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 0 2 2 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 (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| 0.000086 0.000019 0.017033 0.007453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.622452e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.7998838050 230 536 230 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,14,5,10,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1,19.1/rA:39O1O1NNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s1s8s9;s8;s9;s2s4;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.044039 0.000000 5.474037 2.845747 0.000000 6.460296 2.348626 1.405162 0.000000 4.181859 3.900924 1.482312 2.454155 0.000000 3.611488 3.776973 2.483691 3.023186 1.544704 0.000000 3.591246 4.906617 2.448005 3.753968 1.543592 2.530341 0.000000 2.442981 5.286747 3.877359 4.485299 2.580961 1.553821 3.004224 0.000000 2.452533 6.183592 3.848608 5.012543 2.569245 3.012871 1.555755 2.622549 0.000000 1.260061 6.116714 4.323733 5.290203 2.964484 2.552372 2.537012 1.537781 1.541545 0.000000 3.351766 6.179753 4.594167 4.948197 3.254841 2.593333 3.877601 1.557414 3.299494 2.531405 0.000000 2.816977 7.327177 5.019564 6.306846 3.942815 4.430634 2.571699 3.968752 1.539147 2.558740 4.670561 0.000000 7.115774 1.261988 2.452738 1.402146 3.512524 3.588266 4.769278 5.104069 6.020240 6.053321 5.708626 7.296185 0.000000 8.279034 2.431698 3.775814 2.449366 4.701333 4.673638 6.090966 6.069857 7.246037 7.203270 6.398091 8.606637 1.513024 0.000000 9.411718 2.883740 4.918578 3.690236 5.962792 5.857517 7.270067 7.271571 8.485565 8.397740 7.699077 9.792259 2.503097 1.418339 0.000000 8.482762 3.689234 4.311483 2.937703 4.946199 4.925307 6.446115 6.124643 7.424652 7.365212 6.098420 8.874787 2.584577 1.420336 2.448445 0.000000 10.576894 4.279397 6.183672 4.869932 7.153409 7.006811 8.530490 8.336833 9.687731 9.557558 8.593050 11.046502 3.813272 2.455074 1.410045 2.826332 0.000000 9.760048 4.859734 5.715609 4.330630 6.333301 6.249226 7.842757 7.358146 8.775530 8.665339 7.194349 10.244383 3.868965 2.457267 2.825211 1.412896 2.447576 0.000000 10.738804 5.100018 6.520887 5.130097 7.314868 7.178965 8.784447 8.379791 9.820265 9.681162 8.376008 11.253859 4.350564 2.839191 2.448374 2.449733 1.415465 1.413874 0.000000 4.562779 4.633303 2.156607 2.738954 1.120689 2.185526 2.173411 2.841795 2.797837 3.303220 2.937836 4.224489 3.974133 4.906059 6.269442 4.838757 7.327949 6.151352 7.281142 0.000000 3.725990 3.340822 2.647781 3.285331 2.150653 1.106346 2.775478 2.198694 3.421736 2.892085 3.534950 4.619006 3.534377 4.772953 5.773186 5.309675 7.012875 6.637002 7.390464 3.080440 0.000000 4.512617 3.486631 2.760308 2.744587 2.189909 1.106771 3.496923 2.183998 4.017129 3.499562 2.746304 5.486016 3.102523 3.911769 5.115242 4.021728 6.153892 5.280142 6.228176 2.525253 1.776174 0.000000 4.493165 5.376941 2.699586 4.003138 2.194001 3.501638 1.109601 4.026884 2.180675 3.490730 4.688128 2.786981 5.150983 6.441027 7.612566 6.776686 8.859392 8.155777 9.101222 2.521127 3.778356 4.353977 0.000000 3.654576 4.627766 2.656977 4.015409 2.167959 2.772451 1.107747 3.368393 2.194597 2.834707 4.551577 2.816247 4.779128 6.218526 7.255446 6.791946 8.588940 8.203487 9.009755 3.085929 2.557302 3.784924 1.784533 0.000000 2.519706 5.538180 4.644051 5.145803 3.510252 2.179409 3.915348 1.106086 3.507496 2.130005 2.164640 4.669678 5.514008 6.417286 7.503442 6.526695 8.533707 7.688353 8.621157 3.879758 2.438707 2.577034 4.990413 4.050601 0.000000 3.076403 6.647911 4.130425 5.134014 2.782655 3.375856 2.163149 2.883958 1.113797 2.134734 2.997176 2.171477 6.278011 7.358671 8.681355 7.333799 9.795588 8.626280 9.775020 2.544508 4.059535 4.198277 2.487016 3.088571 3.883870 0.000000 4.277378 5.994329 4.803265 4.845254 3.675375 2.833051 4.617411 2.191653 4.287910 3.489732 1.105406 5.716041 5.439443 5.897992 7.162667 5.461023 7.930892 6.435157 7.617213 3.327995 3.765220 2.535387 5.425794 5.242650 2.498603 3.999124 0.000000 3.209078 7.208421 5.627011 6.046538 4.231253 3.549024 4.600300 2.206081 3.687694 2.761511 1.104603 4.829547 6.790939 7.469674 8.751748 7.135169 9.617332 8.173715 9.364147 3.917822 4.372258 3.771274 5.397705 5.242216 2.497547 3.342615 1.787660 0.000000 3.834392 6.317131 4.336417 4.719827 2.994296 2.888346 3.588842 2.227513 3.068626 2.844552 1.105030 4.452869 5.700239 6.382309 7.755034 5.998545 8.643472 7.111109 8.365879 2.347511 3.938836 3.088150 4.182962 4.470044 3.107590 2.449181 1.785943 1.788257 0.000000 2.865686 7.195442 5.176228 6.517061 4.267197 4.604122 2.839781 4.261133 2.188626 2.847718 5.249070 1.104448 7.354566 8.748449 9.834505 9.176382 11.144185 10.570106 11.480469 4.793966 4.524918 5.706385 3.160435 2.634295 4.787882 3.097630 6.243110 5.436794 5.198759 0.000000 3.908150 7.663038 5.162832 6.472258 4.255349 5.060379 2.821686 4.798445 2.187835 3.516391 5.369332 1.105412 7.564219 8.869791 10.060962 9.128797 11.313599 10.496316 11.513382 4.427723 5.294604 6.078890 2.581184 3.164079 5.608519 2.509886 6.393273 5.598688 4.952308 1.793404 0.000000 2.680924 8.230978 5.960338 7.184145 4.754984 5.055866 3.532469 4.273482 2.191680 2.788627 4.780698 1.102735 8.172577 9.429309 10.647271 9.604683 11.866118 10.942395 12.003932 4.908428 5.313763 6.070273 3.800339 3.827899 4.865941 2.529838 5.875531 4.684488 4.622574 1.775671 1.795616 0.000000 5.987981 3.431035 1.027725 2.036287 2.130322 3.392192 2.575838 4.665418 4.082026 4.858456 5.350104 5.036802 3.088912 4.360930 5.412012 4.925164 6.671087 6.286343 7.046863 2.640989 3.508050 3.767318 2.402290 2.767497 5.496796 4.343250 5.658359 6.342036 4.951185 5.192295 4.967741 6.049317 0.000000 6.935323 3.245462 2.111407 1.028609 2.869539 3.560545 4.215359 4.862150 5.353706 5.712751 5.010819 6.691194 2.099445 2.564060 3.893594 2.572440 4.862803 3.890188 4.863763 2.738458 4.057841 3.162289 4.332009 4.687872 5.603767 5.260992 4.832971 6.104835 4.622285 7.047944 6.778771 7.515299 2.535854 0.000000 9.467857 2.552841 4.995963 3.968494 6.143617 6.031000 7.307073 7.495280 8.593850 8.514006 8.122967 9.803321 2.654697 2.162341 1.094944 3.430350 2.189900 3.919706 3.449687 6.621007 5.750892 5.426286 7.652710 7.130813 7.678972 8.918256 7.679108 9.170698 8.226931 9.727098 10.075715 10.702757 5.422908 4.395534 0.000000 7.789483 4.022676 3.933996 2.691080 4.304978 4.346724 5.826408 5.411352 6.672919 6.642176 5.206899 8.153504 2.834520 2.193958 3.449222 1.097107 3.922474 2.167812 3.435623 4.011556 4.932105 3.460083 6.157000 6.317978 5.912089 6.469387 4.589562 6.233203 5.019261 8.555469 8.403748 8.823669 4.585170 2.118387 4.342204 0.000000 11.470870 4.941071 7.081184 5.818691 8.111907 7.936354 9.441798 9.282006 10.636336 10.487125 9.607506 11.960824 4.677075 3.445812 2.174219 3.921765 1.095445 3.440768 2.180451 8.350113 7.846847 7.109470 9.767385 9.421005 9.422328 10.796949 8.942984 10.623586 9.694890 11.998013 12.230613 12.801758 7.526594 5.877846 2.526257 5.017773 0.000000 10.098773 5.815289 6.344985 5.005431 6.793058 6.715585 8.314991 7.668150 9.120760 9.001977 7.281091 10.616172 4.757224 3.448420 3.920686 2.176628 3.441110 1.095615 2.179184 6.446093 7.238994 5.722542 8.611389 8.788762 8.020234 8.848439 6.460322 8.194901 7.146196 11.035249 10.859533 11.243814 6.915628 4.410306 5.015021 2.489117 4.347124 0.000000 11.734080 6.170713 7.598693 6.202371 8.362879 8.204250 9.845779 9.349612 10.849104 10.685673 9.260011 12.298363 5.446050 3.934849 3.441365 3.442331 2.182239 2.179769 1.095659 8.276229 8.439117 7.222705 10.153688 10.094069 9.561863 10.762851 8.444077 10.213142 9.251456 12.547527 12.556375 13.026953 8.111234 5.878607 4.358898 4.337279 2.513684 2.510650 0.000000 C15H20N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,14,5,10,13,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1,19.1/rA:39O1O1NNCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s6;s7;s1s8s9;s8;s9;s2s4;s13;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s3;s4;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9349658 0.1457963 0.1375732 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= 11935 NPrTT= 60490 LenC2= 10254 LenP2D= 32766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.03D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.004111785829 -841.823384272068 0.180727513762 -842.255717580314 -0.432333308247 -842.298904420283 -0.043186839969 -842.407343828497 -0.108439408214 -842.420311213775 -0.012967385278 -842.422774143318 -0.002462929543 -842.422948038460 -0.000173895143 -842.422982875948 -0.000034837487 -842.423183475503 -0.000200599555 -842.423183112783 0.000000362720 -842.423184005433 -0.000000892650 -842.423184077187 -0.000000071753 -842.423184135005 -0.000000057818 -842.423184141212 -0.000000006208 -842.423184141514 -0.000000000302 -842.423184141533 -0.000000000019 -842.423184142 17 8.381749483432e+02 -4.719770611132e+03 1.660372594842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206907. IVT= 180932 IEndB= 180932 NGot= 4160749568 MDV= 3807705742 LenX= 3807705742 LenY= 3807652401 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037485. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.21D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 8.92D+01 2.00D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.41D-01 6.60D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.20D-05 7.58D-04. 67 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.16D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.66D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.53D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 540 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.096 -17.358 155.519 -6.090 -17.268 136.736 365.699 -29.061 278.640 -4.700 -65.387 278.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2130S 2017-04-30T04:22:05.000+02:00 -18.75435 -18.73217 -14.05383 -14.02745 -10.00288 -9.98376 -9.94575 -9.92880 -9.92543 -9.92141 -9.92095 -9.91973 -9.91798 -9.91531 -9.91469 -9.91134 -9.89986 -9.89857 -9.88506 -0.95351 -0.94920 -0.90279 -0.79372 -0.78164 -0.74404 -0.71595 -0.69604 -0.68794 -0.66331 -0.62212 -0.60201 -0.57855 -0.55814 -0.55383 -0.53360 -0.53180 -0.50393 -0.47697 -0.47263 -0.45430 -0.43690 -0.42137 -0.41447 -0.40595 -0.40036 -0.39527 -0.38879 -0.38611 -0.37673 -0.36519 -0.36018 -0.35372 -0.34855 -0.33545 -0.32966 -0.32650 -0.32466 -0.32225 -0.31805 -0.31159 -0.30085 -0.29512 -0.29137 -0.28533 -0.24083 -0.23801 -0.22704 -0.20097 -0.19814 -0.19394 -0.07463 -0.06577 -0.05123 0.00437 0.04747 0.05432 0.06764 0.08168 0.09050 0.09377 0.09710 0.10383 0.11277 0.12003 0.12062 0.12710 0.13127 0.13720 0.14014 0.14763 0.14878 0.15768 0.16207 0.16480 0.16812 0.17529 0.17621 0.18783 0.19105 0.19569 0.19629 0.20344 0.20571 0.20941 0.22148 0.23527 0.24328 0.24828 0.25408 0.25704 0.26177 0.26594 0.27275 0.28066 0.28545 0.29338 0.30270 0.31221 0.32323 0.32370 0.32735 0.33049 0.34677 0.35293 0.35719 0.36077 0.36747 0.37466 0.37752 0.38225 0.39073 0.39220 0.39935 0.40641 0.41168 0.41540 0.41964 0.42441 0.43357 0.43894 0.45525 0.45870 0.47676 0.48284 0.48567 0.49020 0.50015 0.51416 0.52153 0.53355 0.54185 0.54731 0.56705 0.57666 0.58942 0.60079 0.61280 0.62381 0.65415 0.66776 0.68676 0.70194 0.70974 0.73075 0.73979 0.76807 0.77941 0.81773 0.83001 0.84727 0.85126 0.86776 0.87460 0.88920 0.89348 0.90540 0.91429 0.93755 0.94418 0.94852 0.96595 0.97804 0.99525 1.01804 1.02726 1.03611 1.04739 1.06054 1.08318 1.08904 1.10413 1.11494 1.11781 1.13229 1.14674 1.15971 1.16519 1.20040 1.22260 1.24446 1.25500 1.28355 1.30929 1.34621 1.36176 1.42500 1.46995 1.48679 1.55186 1.67607 1.71211 22.27116 22.42221 22.49188 22.54146 22.54530 22.57090 22.58211 22.60884 22.64192 22.64594 22.65721 22.66755 22.66852 22.70140 22.76224 31.46028 31.51448 41.54097 41.56952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N 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 -0.195956 -0.237724 -0.284173 -0.429190 -0.048254 -0.427594 -0.472291 -0.178427 -0.138927 0.142101 -0.736285 -0.725952 0.182031 0.283513 -0.358627 -0.366943 -0.219451 -0.234114 -0.227080 0.195676 0.252554 0.207640 0.195898 0.237921 0.247773 0.226884 0.226643 0.240796 0.209585 0.226960 0.204469 0.239949 0.277154 0.292826 0.273858 0.221175 0.233225 0.229267 0.233090 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 O O N N C C C C C C C C C C C C C C C -0.195956 -0.237724 -0.007019 -0.136364 0.147423 0.032600 -0.038472 0.069346 0.087957 0.142101 -0.059261 -0.054575 0.182031 0.283513 -0.084769 -0.145768 0.013774 -0.004846 0.006010 0.00000 -1.00144794e+00 6.52500512e-01 -2.31207205e+00 2.42095838e+02 -1.73576406e+01 1.55519247e+02 -6.08976385e+00 -1.72676315e+01 1.36735659e+02 -11.0316 0.0006 0.0009 0.0011 3.9790 7.3765 22.0041 24.3385 26.4254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8426 24.0612 25.9788 52.7900 60.2254 114.4413 117.5927 135.0518 159.7437 176.2414 191.6082 207.0805 219.1839 255.1372 279.6640 306.2316 324.6632 341.9116 378.5836 386.4406 403.4801 405.0186 427.0283 467.3008 503.5274 530.1288 569.8092 586.9711 614.8418 640.0655 673.4866 690.3191 700.0227 707.6142 723.1651 792.5593 851.5304 855.7275 857.9806 867.8366 889.2500 907.6882 934.2434 963.0760 967.1798 983.8221 989.1518 1004.8062 1007.1533 1014.8943 1029.0281 1050.8038 1062.3835 1084.7887 1098.9161 1117.3304 1125.1272 1136.0409 1166.2563 1173.9244 1187.4875 1200.5417 1204.1054 1251.2009 1256.1799 1260.5258 1268.7342 1292.6857 1304.3293 1316.1528 1324.3027 1331.1476 1343.2729 1363.6071 1383.2423 1383.9308 1392.1981 1431.3432 1440.3647 1458.8340 1464.2472 1471.7942 1474.5092 1477.0164 1478.2980 1481.6268 1514.9998 1583.2201 1609.6627 1621.3054 1626.8407 2846.1317 2936.2261 2969.2677 2980.6070 2990.7963 2993.0633 3021.5085 3034.6738 3055.8299 3076.9743 3082.0750 3084.3033 3100.3196 3116.0663 3131.7110 3144.1894 3157.2799 3169.1643 3410.5575 3446.5244 4.3988 4.9251 4.9308 6.2323 5.9046 3.0153 2.8227 3.8249 1.1784 3.1595 1.7572 1.4046 4.1282 4.1068 3.2469 3.6455 2.9661 2.6719 4.5994 2.6792 2.8706 2.4104 4.8056 2.4012 4.0186 3.3426 1.2248 3.2211 6.0844 3.4328 5.7302 4.2247 2.6470 1.7672 2.9648 2.3847 2.6645 1.4870 1.5871 3.6527 2.0752 1.9854 1.4422 1.6177 1.4977 1.4080 5.6273 1.3443 3.0788 1.6348 2.1212 2.1191 1.7256 1.6295 2.1810 2.2574 2.1294 2.2806 2.1979 1.0592 1.1943 2.0915 3.5513 1.3693 2.0319 1.5640 1.4326 1.3660 1.3425 1.3328 1.2942 1.4854 1.7901 1.4541 9.2092 1.2007 1.2081 1.9192 1.4299 1.0803 1.0473 1.0594 1.0544 2.0699 1.0839 1.0572 1.5076 6.2238 6.0620 9.6163 8.0823 1.0808 1.0803 1.0606 1.0349 1.0366 1.0609 1.0848 1.1013 1.1022 1.0993 1.1001 1.1000 1.0990 1.0874 1.0869 1.0920 1.0956 1.1008 1.0761 1.0761 0.0012 0.0017 0.0020 0.0102 0.0126 0.0233 0.0230 0.0411 0.0177 0.0578 0.0380 0.0355 0.1169 0.1575 0.1496 0.2014 0.1842 0.1840 0.3884 0.2357 0.2753 0.2330 0.5163 0.3089 0.6003 0.5535 0.2343 0.6539 1.3552 0.8286 1.5314 1.1862 0.7642 0.5214 0.9135 0.8826 1.1383 0.6416 0.6884 1.6208 0.9668 0.9638 0.7416 0.8840 0.8254 0.8030 3.2440 0.7997 1.8400 0.9921 1.3234 1.3786 1.1475 1.1298 1.5518 1.6604 1.5882 1.7342 1.7614 0.8600 0.9923 1.7760 3.0337 1.2630 1.8891 1.4642 1.3586 1.3449 1.3456 1.3603 1.3373 1.5507 1.9031 1.5930 10.3818 1.3549 1.3797 2.3166 1.7479 1.3546 1.3229 1.3521 1.3507 2.6606 1.3956 1.3674 2.0388 9.1916 9.2542 14.8932 12.6031 5.1581 5.4875 5.5093 5.4168 5.4631 5.5997 5.8354 5.9758 6.0642 6.1324 6.1571 6.1655 6.2237 6.2208 6.2807 6.3604 6.4345 6.5142 7.3750 7.5313 0.7747 0.0668 0.2432 2.9894 5.9198 0.7029 1.4309 2.5288 0.1654 1.7937 1.5516 0.8525 5.4802 1.5906 3.0186 5.7505 4.6971 18.0659 8.7581 22.6924 0.9879 29.1478 6.3483 5.8146 4.7884 5.0094 79.6522 32.5617 1.3416 9.9090 12.7210 2.7876 12.3771 87.0311 2.4520 23.5120 9.5049 3.4885 8.2272 21.4941 1.1713 10.0243 3.7881 4.4518 23.8108 1.9167 0.0618 0.2661 31.5389 1.4280 6.3943 33.6860 2.4417 9.2475 9.6172 4.2155 6.1065 0.9328 8.9581 1.0430 17.2211 10.2963 33.4242 0.0435 98.1755 31.4644 30.9851 2.3133 0.4851 0.4851 3.1736 8.6569 1.7126 13.7995 0.6997 12.4876 20.5771 4.2476 47.5096 9.4780 6.5972 3.5027 18.9239 6.2225 6.0754 17.9648 79.6374 25.5912 6.1783 140.6942 142.5287 74.6869 19.1172 42.8038 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