Gaussian 09 GINC-KIMIK2065 CBGUSER 000100342 EM64L-G09RevD.01 25-Jul-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 262.20139999999986 0 1 AuxInfo=1/0/N:14,12,11,9,21,19,20,17,18,16,8,13,5,15,6,10,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2C3C3C3C3CC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5s6;s2s6;s5;s4s6;s2;s8;s10;s9;s1s3;s4s15;s13;s13;s17;s18;s19s20;s9;s9;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29297.inp" -scrdir="/scratch/" chk=000100342.chk nprocshared=4 mem=3GB #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 000100342 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 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 6 6 6 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 15 5 8 11 7 15 24 10 16 7 9 7 8 10 12 14 22 23 13 25 26 27 28 29 30 17 18 31 32 33 16 34 35 19 36 20 37 21 38 21 39 40 1.2321 1.3688 1.3706 1.4482 1.3833 1.38 1.0157 1.2888 1.4528 1.3773 1.4794 1.427 1.3836 1.4564 1.4812 1.532 1.0958 1.0974 1.4839 1.0916 1.0921 1.0928 1.0926 1.0975 1.0937 1.3918 1.3919 1.0953 1.0946 1.0947 1.5116 1.096 1.0966 1.3949 1.086 1.3949 1.0867 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 8 7 7 15 10 2 2 7 7 7 8 3 3 5 2 2 6 5 5 5 14 14 22 4 4 6 2 2 2 25 25 26 8 8 8 28 28 29 10 10 17 9 9 9 31 31 32 1 1 3 4 4 4 15 15 34 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 11 11 15 24 24 16 7 9 9 8 10 10 5 6 6 6 12 12 14 22 23 22 23 23 6 13 13 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 31 32 33 32 33 33 3 16 16 15 34 35 34 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 109.63 125.1272 125.2339 123.9747 117.2899 118.6971 120.8776 107.6438 121.863 130.4717 106.1891 127.1702 126.5425 124.2518 127.6949 107.9371 108.4304 120.8115 130.7536 112.6546 111.6989 109.3942 109.5334 108.2294 104.9916 122.6433 118.2023 119.1245 110.1125 110.2547 108.021 107.424 110.6064 110.4341 113.2011 109.9728 112.1542 103.9284 110.3634 106.7064 119.7965 119.7731 120.4304 110.9921 110.1394 111.4061 108.1313 107.8377 108.2176 122.5438 120.9658 116.2556 111.3949 108.372 112.202 107.8823 110.7611 105.9573 119.7906 122.6129 117.3784 119.7819 121.4975 118.7188 119.9913 120.024 119.974 120.001 120.0117 119.9872 120.0048 119.9914 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 5 5 11 11 5 5 5 8 8 8 15 15 24 24 7 7 24 24 16 16 10 10 10 2 2 9 9 2 2 2 7 7 7 8 8 10 10 7 7 10 10 7 7 8 8 2 2 2 6 6 6 5 5 5 22 22 22 23 23 23 4 4 6 6 10 10 18 18 10 10 17 17 1 1 1 3 3 3 13 13 36 36 13 13 37 37 17 17 38 38 18 18 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 8 8 8 8 11 11 11 11 11 11 7 7 7 7 15 15 15 15 10 10 16 16 16 7 7 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 9 7 9 6 12 6 12 25 26 27 25 26 27 5 6 5 6 1 16 1 16 6 13 15 34 35 3 6 3 6 14 22 23 14 22 23 3 5 3 5 2 12 2 12 4 13 4 13 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 18 17 18 19 36 19 36 20 37 20 37 4 34 35 4 34 35 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -2.6905 178.8332 178.3487 -0.1277 0.1566 -179.1518 179.1161 -0.1924 33.6385 152.0002 -87.2434 -145.1632 -26.8015 93.9549 165.3616 -19.041 -16.9254 158.6719 165.7472 -19.7754 -11.9357 162.5417 7.7104 -174.3 -71.499 169.9709 53.3278 -179.5613 4.0993 -1.2624 -177.6019 -91.9124 31.8691 147.6697 89.9964 -146.222 -30.4215 179.8491 -3.975 -3.5863 172.5896 2.3338 -178.4503 -174.259 4.957 31.0982 -146.8736 -153.0093 29.0189 -159.5168 -43.7682 74.801 21.3493 137.0979 -104.3329 -59.7459 -179.4645 60.4413 175.2816 55.563 -64.5311 61.3389 -58.3797 -178.4739 -148.0655 31.9523 29.9967 -149.9856 -179.9889 5.5208 -0.0068 -174.4971 179.9918 0.4897 0.0096 -179.4924 -108.0165 10.8067 126.3537 77.4125 -163.7643 -48.2174 0.003 -178.8026 174.7774 -4.0282 -0.0087 -179.9429 179.5072 -0.427 -0.0021 -179.7436 178.8041 -0.9374 0.0049 179.7464 179.9392 -0.3194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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= 13530 NPrTT= 69133 LenC2= 12181 LenP2D= 39314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.22D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00343 0.00583 0.01055 0.01077 0.01168 0.01412 0.01624 0.01677 0.01748 0.01808 0.01850 0.01909 0.02052 0.02153 0.02157 0.02160 0.02161 0.02167 0.02175 0.02183 0.02200 0.02361 0.02557 0.03436 0.03723 0.03989 0.04115 0.05451 0.05465 0.05518 0.07057 0.07235 0.07372 0.07401 0.07626 0.07933 0.09788 0.11682 0.12503 0.13090 0.15373 0.15920 0.15981 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16022 0.16045 0.16093 0.16352 0.18119 0.21714 0.21989 0.21998 0.22069 0.23173 0.23509 0.24555 0.24811 0.24924 0.24966 0.25001 0.25075 0.25348 0.25643 0.29415 0.30162 0.30967 0.33913 0.33994 0.34017 0.34116 0.34143 0.34207 0.34254 0.34281 0.34345 0.34384 0.34501 0.34524 0.34560 0.34583 0.34659 0.35029 0.35174 0.35249 0.35259 0.35269 0.35350 0.35477 0.37773 0.38482 0.39460 0.42259 0.42692 0.44605 0.45040 0.46011 0.46472 0.46519 0.46885 0.47655 0.48014 0.48210 0.50675 0.53468 0.67804 0.89220 RFO step: Lambda=-6.03448663D-07. 1 2 3 0.00204204 0.00000301 0.00000000 0.00000166 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.38627 2.66476 2.64507 2.77433 2.67554 2.64484 1.93484 2.50453 2.80265 2.64824 2.84373 2.74444 2.67437 2.79241 2.84157 2.93952 2.09355 2.09165 2.83475 2.08180 2.08079 2.09123 2.07836 2.09234 2.09398 2.68431 2.68581 2.08805 2.08893 2.08937 2.91104 2.07866 2.10515 2.66880 2.07062 2.66392 2.06815 2.67227 2.07122 2.67632 2.07097 2.07112 1.93068 2.16981 2.17731 2.18695 2.08568 2.00893 2.07356 1.85692 2.16502 2.26067 1.86017 2.16098 2.26199 2.19327 2.18828 1.90063 1.87593 2.12445 2.28054 1.99614 1.92797 1.88364 1.90616 1.90113 1.84220 2.15748 2.02539 2.09912 1.92112 1.91684 1.94799 1.88719 1.89549 1.89393 1.91741 1.95132 1.96606 1.88011 1.86685 1.87809 2.12119 2.08750 2.07355 1.93555 1.93416 1.94686 1.88852 1.87186 1.88439 2.11920 2.16821 1.99576 1.96654 1.89289 1.94631 1.86241 1.88122 1.91229 2.10463 2.08307 2.09522 2.10483 2.06090 2.11734 2.09781 2.09084 2.09450 2.09850 2.09117 2.09352 2.08698 2.09803 2.09816 0.01435 3.12271 3.04900 -0.12582 -0.02681 3.04975 -3.06090 0.01566 0.65827 2.73415 -1.44780 -2.60521 -0.52933 1.57190 2.49658 -0.69861 -0.58075 2.50725 -3.10802 0.03776 -0.02819 3.11759 0.08318 -3.11081 -1.28824 2.93724 0.83004 3.09894 0.00353 -0.00695 -3.10236 -1.45388 0.70491 2.71075 1.64638 -2.47802 -0.47218 -3.11515 -0.01957 0.01740 3.11297 0.02781 -3.04085 -3.10403 0.11050 0.62895 -2.45814 -2.52390 0.67220 -3.01314 -0.92672 1.19081 0.04665 2.13307 -2.03259 -1.01637 -3.11417 1.06886 3.09637 0.99856 -1.10158 1.09253 -1.00528 -3.10542 -2.59303 0.50113 0.49804 -2.69099 3.09925 -0.01744 0.00473 -3.11197 -3.10751 0.01862 -0.01205 3.11407 -1.93783 0.13773 2.19046 1.19944 -3.00819 -0.95545 0.00578 -3.12715 3.12230 -0.01063 0.00889 -3.13623 -3.11673 0.02134 -0.00904 3.13792 3.12387 -0.01235 0.00175 3.13797 -3.13631 -0.00009 -0.00003 0.00004 -0.00016 -0.00001 -0.00008 0.00002 0.00000 0.00008 0.00025 -0.00003 -0.00001 -0.00001 0.00009 -0.00009 0.00002 -0.00002 -0.00003 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00016 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00009 0.00009 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00000 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0.00028 0.00032 0.00033 -0.00161 -0.00108 -0.00111 -0.00058 0.00055 0.00042 0.00003 -0.00010 -0.00050 -0.00035 0.00002 0.00016 -0.00083 -0.00111 -0.00098 -0.00078 -0.00107 -0.00094 -0.00016 -0.00027 -0.00004 -0.00014 0.00008 0.00000 -0.00007 -0.00015 0.00026 0.00004 0.00036 0.00015 -0.00022 0.00000 -0.00014 0.00008 -0.00002 0.00008 -0.00039 -0.00008 -0.00031 -0.00003 0.00001 0.00013 0.00078 -0.00011 -0.00007 -0.00013 0.00020 -0.00033 0.00002 -0.00010 -0.00008 -0.00004 0.00011 -0.00003 -0.00003 -0.00003 -0.00003 -0.00011 -0.00005 0.00002 -0.00015 -0.00003 -0.00006 -0.00003 -0.00043 -0.00008 -0.00015 -0.00010 -0.00007 0.00004 -0.00001 0.00000 -0.00004 -0.00012 -0.00003 -0.00002 -0.00002 0.00005 -0.00007 0.00032 0.00013 -0.00046 -0.00040 0.00000 -0.00005 0.00004 -0.00010 0.00012 -0.00004 0.00011 -0.00016 0.00003 0.00006 -0.00001 -0.00014 -0.00002 -0.00002 0.00005 -0.00020 0.00015 0.00005 0.00016 -0.00041 0.00030 0.00023 -0.00001 -0.00019 -0.00002 0.00003 -0.00004 0.00005 -0.00013 0.00013 0.00004 -0.00016 0.00006 0.00002 -0.00010 0.00009 0.00019 0.00000 -0.00022 -0.00008 0.00001 0.00010 -0.00015 -0.00004 0.00019 0.00005 -0.00031 -0.00016 0.00006 0.00031 0.00005 -0.00006 -0.00007 0.00013 -0.00003 0.00013 -0.00010 -0.00002 0.00009 -0.00007 -0.00005 0.00012 -0.00007 0.00008 -0.00003 -0.00005 0.00082 0.00062 0.00039 0.00019 -0.00112 -0.00232 -0.00069 -0.00189 0.00135 0.00146 0.00128 0.00086 0.00097 0.00079 0.00121 0.00042 0.00151 0.00072 0.00116 0.00109 0.00089 0.00083 0.00090 0.00204 -0.00044 -0.00035 -0.00011 -0.00089 -0.00020 -0.00068 0.00001 -0.00130 -0.00160 -0.00152 -0.00155 -0.00184 -0.00176 0.00021 -0.00046 -0.00167 -0.00235 0.00095 0.00229 0.00298 0.00432 0.00041 -0.00076 -0.00193 -0.00311 -0.00240 -0.00241 -0.00232 -0.00390 -0.00391 -0.00382 0.00040 0.00037 0.00039 0.00060 0.00057 0.00059 0.00056 0.00054 0.00056 0.00044 0.00053 0.00155 0.00163 -0.00013 -0.00040 -0.00020 -0.00048 -0.00010 -0.00009 -0.00002 -0.00001 -0.00107 -0.00138 -0.00113 -0.00101 -0.00132 -0.00106 0.00018 0.00041 0.00045 0.00068 0.00027 0.00032 0.00026 0.00031 0.00007 0.00000 -0.00016 -0.00023 -0.00029 -0.00023 -0.00034 -0.00028 2.38625 2.66484 2.64468 2.77425 2.67523 2.64481 1.93485 2.50465 2.80342 2.64813 2.84366 2.74431 2.67457 2.79208 2.84159 2.93941 2.09347 2.09161 2.83486 2.08177 2.08076 2.09120 2.07833 2.09224 2.09393 2.68433 2.68567 2.08802 2.08887 2.08934 2.91061 2.07857 2.10500 2.66870 2.07055 2.66396 2.06814 2.67226 2.07119 2.67619 2.07093 2.07109 1.93065 2.16986 2.17724 2.18727 2.08581 2.00847 2.07317 1.85692 2.16497 2.26072 1.86007 2.16110 2.26195 2.19338 2.18812 1.90066 1.87600 2.12445 2.28039 1.99611 1.92795 1.88369 1.90596 1.90128 1.84225 2.15764 2.02499 2.09942 1.92135 1.91683 1.94780 1.88717 1.89552 1.89389 1.91746 1.95119 1.96620 1.88014 1.86670 1.87815 2.12120 2.08740 2.07363 1.93573 1.93416 1.94665 1.88844 1.87187 1.88449 2.11905 2.16817 1.99595 1.96660 1.89258 1.94615 1.86247 1.88153 1.91234 2.10456 2.08300 2.09535 2.10480 2.06104 2.11724 2.09779 2.09093 2.09443 2.09844 2.09129 2.09345 2.08706 2.09801 2.09811 0.01517 3.12334 3.04939 -0.12563 -0.02793 3.04744 -3.06160 0.01377 0.65962 2.73561 -1.44652 -2.60435 -0.52836 1.57269 2.49779 -0.69819 -0.57925 2.50796 -3.10687 0.03885 -0.02730 3.11841 0.08408 -3.10877 -1.28868 2.93690 0.82993 3.09805 0.00333 -0.00763 -3.10235 -1.45518 0.70331 2.70923 1.64483 -2.47986 -0.47394 -3.11494 -0.02004 0.01572 3.11062 0.02876 -3.03856 -3.10105 0.11482 0.62936 -2.45890 -2.52583 0.66909 -3.01554 -0.92913 1.18848 0.04275 2.12916 -2.03641 -1.01597 -3.11380 1.06926 3.09697 0.99913 -1.10099 1.09309 -1.00474 -3.10487 -2.59259 0.50165 0.49958 -2.68936 3.09913 -0.01784 0.00452 -3.11244 -3.10761 0.01853 -0.01207 3.11406 -1.93890 0.13635 2.18933 1.19843 -3.00950 -0.95652 0.00596 -3.12674 3.12275 -0.00995 0.00916 -3.13590 -3.11647 0.02165 -0.00898 3.13792 3.12371 -0.01258 0.00146 3.13774 -3.13666 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000034 0.007846 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284239e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 6 6 6 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 15 5 8 11 7 15 24 10 16 7 9 7 8 10 12 14 22 23 13 25 26 27 28 29 30 17 18 31 32 33 16 34 35 19 36 20 37 21 38 21 39 40 1.2628 1.4101 1.3997 1.4681 1.4158 1.3996 1.0239 1.3253 1.4831 1.4014 1.5048 1.4523 1.4152 1.4777 1.5037 1.5555 1.1079 1.1069 1.5001 1.1016 1.1011 1.1066 1.0998 1.1072 1.1081 1.4205 1.4213 1.1049 1.1054 1.1056 1.5405 1.1 1.114 1.4123 1.0957 1.4097 1.0944 1.4141 1.096 1.4162 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 8 7 7 15 10 2 2 7 7 7 8 3 3 5 2 2 6 5 5 5 14 14 22 4 4 6 2 2 2 25 25 26 8 8 8 28 28 29 10 10 17 9 9 9 31 31 32 1 1 3 4 4 4 15 15 34 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 11 11 15 24 24 16 7 9 9 8 10 10 5 6 6 6 12 12 14 22 23 22 23 23 6 13 13 25 26 27 26 27 27 28 29 30 29 30 30 17 18 18 31 32 33 32 33 33 3 16 16 15 34 35 34 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 110.6197 124.3212 124.7506 125.3031 119.5007 115.1034 118.8064 106.3937 124.0466 129.5271 106.5802 123.8151 129.6023 125.6653 125.3791 108.898 107.4831 121.7222 130.6651 114.3701 110.4647 107.9245 109.2149 108.9266 105.5503 123.6146 116.0464 120.2708 110.072 109.827 111.6115 108.1282 108.6033 108.5141 109.8598 111.8026 112.6472 107.7221 106.9628 107.6064 121.5351 119.605 118.8054 110.8986 110.8192 111.5471 108.204 107.2499 107.9678 121.4212 124.2295 114.3488 112.6746 108.4547 111.5155 106.7081 107.7858 109.5659 120.5862 119.3511 120.0473 120.5979 118.0811 121.3149 120.1959 119.7963 120.006 120.2351 119.815 119.9496 119.5751 120.2084 120.2157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 8 8 11 11 5 5 11 11 5 5 5 8 8 8 15 15 24 24 7 7 24 24 16 16 10 10 10 2 2 9 9 2 2 2 7 7 7 8 8 10 10 7 7 10 10 7 7 8 8 2 2 2 6 6 6 5 5 5 22 22 22 23 23 23 4 4 6 6 10 10 18 18 10 10 17 17 1 1 1 3 3 3 13 13 36 36 13 13 37 37 17 17 38 38 18 18 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 8 8 8 8 11 11 11 11 11 11 7 7 7 7 15 15 15 15 10 10 16 16 16 7 7 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 9 7 9 6 12 6 12 25 26 27 25 26 27 5 6 5 6 1 16 1 16 6 13 15 34 35 3 6 3 6 14 22 23 14 22 23 3 5 3 5 2 12 2 12 4 13 4 13 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 18 17 18 19 36 19 36 20 37 20 37 4 34 35 4 34 35 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 0.8225 178.9183 174.6951 -7.2091 -1.5362 174.738 -175.3769 0.8973 37.716 156.6553 -82.953 -149.2678 -30.3285 90.0632 143.0432 -40.0274 -33.2748 143.6546 -178.0766 2.1632 -1.6153 178.6245 4.7659 -178.2363 -73.8108 168.2916 47.5579 177.5561 0.202 -0.3983 -177.7524 -83.301 40.3884 155.3147 94.3304 -141.9801 -27.0538 -178.4849 -1.1214 0.9967 178.3602 1.5934 -174.2278 -177.8476 6.3312 36.0359 -140.8408 -144.6089 38.5144 -172.64 -53.0972 68.2283 2.6731 122.2159 -116.4586 -58.2336 -178.4291 61.2414 177.4089 57.2135 -63.1161 62.5974 -57.5981 -177.9276 -148.5699 28.7124 28.5353 -154.1824 177.5742 -0.999 0.2708 -178.3025 -178.047 1.0666 -0.6904 178.4232 -111.0296 7.8911 125.504 68.7229 -172.3563 -54.7435 0.3312 -179.1724 178.8946 -0.6091 0.5093 -179.6925 -178.5752 1.2229 -0.5182 179.7896 178.9844 -0.7078 0.1004 179.7925 -179.6975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:14,12,11,9,21,19,20,17,18,16,8,13,5,15,6,10,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2C3C3C3C3CC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5s6;s2s6;s5;s4s6;s2;s8;s10;s9;s1s3;s4s15;s13;s13;s17;s18;s19s20;s9;s9;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.770640 0.000000 2.291712 3.549625 0.000000 3.314850 4.624827 3.108859 0.000000 4.730607 1.368750 2.440268 4.373396 0.000000 4.234257 2.234287 2.522686 2.409809 2.268013 0.000000 3.554339 2.216552 1.383287 3.072524 1.377267 1.427036 0.000000 5.546392 1.370644 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1.477680 2.584820 2.617731 5.158975 0.000000 7.239342 1.468110 4.989432 6.106524 2.545256 3.688866 3.668612 2.541098 3.084473 5.091577 0.000000 7.024494 2.536461 5.112499 4.527213 3.736240 2.652804 3.780319 1.503695 5.089901 3.339406 3.028125 0.000000 5.501862 4.518519 4.424747 2.398488 4.832894 2.582357 3.848754 3.239010 6.286150 1.500087 5.734581 3.408985 0.000000 5.969963 3.407012 3.959233 6.599568 2.572150 4.651697 3.555336 4.565008 1.555524 5.950529 3.713076 5.831495 6.876052 0.000000 1.262759 4.710034 1.399588 2.516750 3.732484 3.167465 2.500752 4.474121 4.451279 3.134137 6.106584 5.772300 4.495655 5.325967 0.000000 2.481125 4.728204 2.471772 1.483097 4.135266 2.860786 2.864077 4.135614 5.172129 2.418752 6.113192 5.161229 3.780121 6.242800 1.540456 0.000000 6.350620 4.462236 4.960840 3.650256 4.947723 3.050780 4.230208 3.305118 6.334240 2.548913 5.507987 3.311159 1.420477 6.644933 5.353047 4.925431 0.000000 6.151054 5.816303 5.505244 2.848773 6.141462 3.831497 5.084814 4.479533 7.602318 2.525232 6.991350 4.398546 1.421272 8.263016 5.271836 4.304495 2.446081 0.000000 7.593754 5.708332 6.332965 4.808977 6.299367 4.448950 5.637274 4.557197 7.658264 3.842744 6.597299 4.233909 2.460446 7.854866 6.664502 6.183607 1.412268 2.824068 0.000000 7.428756 6.815122 6.767347 4.232013 7.271672 5.013564 6.301871 5.464447 8.733671 3.824983 7.873206 5.122996 2.459040 9.262351 6.599430 5.700144 2.823465 1.409687 2.445889 0.000000 8.075539 6.774828 7.127026 5.048321 7.345042 5.268827 6.539255 5.502044 8.764164 4.345692 7.706073 5.057546 2.846297 9.088646 7.208763 6.514430 2.450121 2.450224 1.414102 1.416245 0.000000 6.102908 2.790411 4.118523 6.422180 2.158159 4.423323 3.429945 4.102950 1.107859 5.844026 2.811440 5.260724 6.960137 2.186624 5.286116 5.839922 7.013009 8.249611 8.314313 9.377485 9.411940 0.000000 4.567901 3.413707 2.857630 5.645417 2.124827 4.146627 2.782657 4.407620 1.106851 5.351084 4.079534 5.822745 6.623258 2.182129 3.965939 4.864653 6.850308 7.864419 8.219714 9.080104 9.242576 1.763503 0.000000 2.496973 4.090632 1.023872 4.011907 2.808135 3.393897 2.116744 4.375536 3.032788 4.010117 5.335900 5.858047 5.236294 3.508503 2.055012 3.395190 5.606988 6.357111 6.940086 7.559162 7.818053 4.059194 2.562417 0.000000 7.502342 2.116387 5.221101 6.787584 2.738020 4.355683 4.042275 3.380827 2.764071 5.801802 1.101640 4.014933 6.471950 3.025758 6.466853 6.712711 6.134983 7.797689 7.212679 8.666873 8.414473 2.420009 3.841180 5.359313 0.000000 7.976605 2.112909 5.721386 6.448416 3.405353 4.040236 4.342456 2.702904 4.092124 5.303426 1.101107 2.661519 5.666443 4.522474 6.802116 6.681245 5.254980 6.873042 6.168665 7.589137 7.284221 3.887856 5.111590 6.120291 1.783507 0.000000 7.542722 2.139331 5.416406 6.451442 3.042013 4.189988 4.143850 3.087322 3.436818 5.556911 1.106630 3.434975 6.308945 4.334794 6.412424 6.300997 6.263585 7.468761 7.370700 8.413200 8.374751 2.870252 4.288519 5.819458 1.793339 1.791904 0.000000 7.000607 3.429243 5.343725 4.085757 4.442164 2.800235 4.157319 2.143445 5.886606 2.963872 4.100542 1.099821 2.738779 6.665792 5.770419 4.941340 2.857575 3.485246 3.662578 4.163903 4.243690 6.149373 6.506256 6.183656 5.083849 3.756824 4.450805 0.000000 7.592889 2.834033 5.700638 5.195049 4.101757 3.381593 4.345871 2.173425 5.322236 4.142237 2.931377 1.107221 4.353351 6.207018 6.330628 5.640072 4.387463 5.206710 5.249343 5.944004 5.966842 5.269481 6.055489 6.455930 4.010801 2.560482 2.991565 1.782389 0.000000 7.754549 2.944402 5.743290 5.316594 4.219693 3.363574 4.406173 2.184523 5.465889 4.038862 3.149634 1.108089 3.825193 5.942193 6.529813 6.055559 3.296488 4.841553 3.981234 5.325601 4.959808 5.641258 6.320464 6.379392 3.985688 2.457718 3.756322 1.774425 1.787740 0.000000 5.445151 3.795730 3.561987 6.248433 2.839498 4.535643 3.420180 4.709389 2.206082 5.661302 4.396980 6.040100 6.531070 1.104950 4.911980 5.972675 6.275296 7.902894 7.457839 8.870491 8.681290 3.110219 2.548921 2.958602 3.842216 5.109574 5.129253 6.753704 6.583853 6.132857 0.000000 6.538940 4.381473 4.737712 7.544180 3.518475 5.686373 4.505479 5.604585 2.205422 6.978760 4.503186 6.855131 7.955185 1.105414 6.038229 7.053998 7.745261 9.331642 8.949783 10.351668 10.187295 2.518215 2.515678 4.154309 3.688112 5.348109 4.981301 7.716943 7.149710 6.967663 1.790532 0.000000 6.801862 3.247377 4.649481 6.970574 2.872206 4.797642 3.975687 4.428148 2.214816 6.138240 3.248356 5.499709 6.877747 1.105649 6.044695 6.806210 6.452879 8.292743 7.560116 9.178700 8.861742 2.567147 3.113045 4.334481 2.407472 3.874833 4.017050 6.412068 5.868794 5.424746 1.779869 1.788422 0.000000 2.571082 5.799657 3.364778 2.107692 5.183298 3.935272 3.937222 5.186545 6.128187 3.303172 7.158403 6.118099 4.497603 7.217363 2.134775 1.099978 5.748307 4.730756 6.911112 6.090290 7.062667 6.768528 5.702973 4.172399 7.768575 7.732894 7.276300 5.795545 6.545046 7.042533 6.921797 7.968757 7.839928 0.000000 3.196108 4.206562 2.688908 2.156953 3.718224 2.702877 2.695508 3.719106 4.749054 2.683394 5.476500 4.709009 4.111034 6.010142 2.159253 1.113998 5.206427 4.716570 6.510184 6.122684 6.903021 5.239002 4.490338 3.645445 6.140317 6.094827 5.504216 4.603229 4.996140 5.695381 5.939898 6.796917 6.539869 1.808777 0.000000 6.222187 3.739085 4.539829 3.974561 4.216018 2.733840 3.702258 2.817672 5.513180 2.761215 4.740653 3.073983 2.178115 5.680691 5.203401 5.031026 1.095723 3.438487 2.178251 3.919019 3.442652 6.203884 6.116781 5.065316 5.243712 4.519118 5.607113 3.002256 4.179532 2.915359 5.324934 6.778546 5.422755 5.974865 5.231523 0.000000 5.835293 6.197927 5.519585 2.535946 6.400905 4.101388 5.252278 4.895178 7.835400 2.698921 7.421455 4.916059 2.163825 8.642921 5.031680 3.867831 3.428332 1.094416 3.918081 2.188301 3.450175 8.460979 7.969778 6.426256 8.262545 7.414940 7.777494 3.995798 5.589029 5.537349 8.303990 9.674441 8.785582 4.075558 4.305292 4.329077 0.000000 8.338526 6.034587 6.937217 5.762703 6.687211 5.105190 6.191462 5.036083 7.952142 4.722207 6.766945 4.662409 3.450615 7.960889 7.421199 7.080395 2.175817 3.920024 1.096045 3.440635 2.179724 8.592243 8.603256 7.440662 7.276141 6.233200 7.624291 4.274473 5.667584 4.155870 7.560971 9.033608 7.543116 7.864568 7.380529 2.505578 5.013900 0.000000 8.075401 7.812094 7.634799 4.895297 8.256923 5.963255 7.242784 6.441744 9.725425 4.697676 8.863358 6.038916 3.449490 10.306795 7.321168 6.320856 3.919372 2.173586 3.439834 1.095909 2.180935 10.356308 10.025137 8.448999 9.692691 8.574670 9.344063 5.019017 6.772293 6.280981 9.910622 11.390351 10.250422 6.551706 6.766278 5.014907 2.523518 4.347739 0.000000 9.110114 7.747952 8.193795 6.115923 8.369697 6.340592 7.605668 6.496870 9.772138 5.441611 8.596904 5.938969 3.942285 10.026506 8.277501 7.589287 3.443765 3.443410 2.181850 2.183859 1.095988 10.409776 10.283535 8.855788 9.287599 8.089916 9.280894 5.135427 6.806723 5.723339 9.606616 11.122090 9.740646 8.100592 7.988240 4.348733 4.359261 2.513695 2.514930 0.000000 0.4280608 0.2341609 0.1722047 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= 241 242 242 242 242 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 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= 13530 NPrTT= 69133 LenC2= 12087 LenP2D= 38773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.65D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -897.089515692017 -897.094181420068 -0.004665728051 -897.323260377247 -0.229078957179 -895.658924530326 1.664335846920 -897.281874947443 -1.622950417117 -897.452432540379 -0.170557592935 -897.474521784990 -0.022089244611 -897.476866916665 -0.002345131675 -897.477690830298 -0.000823913633 -897.477789066262 -0.000098235964 -897.477792801006 -0.000003734744 -897.477970776746 -0.000177975739 -897.477974635051 -0.000003858306 -897.477972387918 0.000002247134 -897.477975418008 -0.000003030091 -897.477975487212 -0.000000069204 -897.477975489346 -0.000000002134 -897.477975489431 -0.000000000085 -897.477975489436 -0.000000000005 -897.477975489445 -0.000000000009 -897.477975489 20 8.946232779004e+02 -5.425278028813e+03 1.965053316934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91730129e-01 3.32398122e+00 -6.47391932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 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 -0.016821705 -0.038864380 0.025286843 0.010775529 0.015757072 0.005347359 -0.000975388 -0.001243599 0.006086775 0.022448335 -0.033014311 -0.006189598 -0.026386870 -0.001763988 -0.006408853 0.009732661 -0.008713008 -0.001905235 -0.002076881 -0.001088479 0.000945427 0.016257841 0.017073075 -0.006132656 -0.007612984 -0.006491360 0.001597869 -0.005576585 0.019151219 0.002224839 -0.000284890 0.000070118 -0.001270409 -0.001649868 0.008930344 -0.016813302 -0.021747749 -0.009109219 -0.003986596 -0.004614986 0.001437997 0.003659910 -0.002463720 0.008689221 -0.020968880 0.007707843 -0.002874935 -0.004374497 0.004976804 0.008282437 0.019510092 0.013126222 -0.008178572 -0.008624191 0.000318930 0.006945598 0.006869123 0.007972872 -0.004891830 -0.004165793 0.012866246 0.006882045 0.003095749 -0.001738516 0.004570825 -0.004469155 -0.003650418 -0.005657974 -0.002553376 -0.002322768 -0.005946107 0.007309060 -0.005834914 0.002352114 0.002029070 0.003787517 0.003882854 -0.001516368 -0.004686188 0.008969180 -0.006671910 0.004035930 -0.003382174 0.004782182 -0.003435663 0.006161063 -0.005047884 0.007188372 0.003599996 0.004327226 0.002410977 -0.003612102 0.004285338 -0.006949079 0.001546191 0.003286517 0.003248995 0.005374320 0.002806311 -0.000705873 -0.004687502 0.003810526 -0.005620047 0.009837608 -0.006018206 -0.007720140 -0.000750873 -0.002004115 -0.006097853 -0.004557566 -0.001737323 0.000381374 0.005176994 0.004371838 0.005532182 -0.002715001 -0.002353357 0.006204452 0.002852710 0.001579654 0.038864380 0.009373916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.505940142516 -897.505996933590 -0.000056791074 -897.505994883422 0.000002050168 -897.506033804215 -0.000038920793 -897.506036633489 -0.000002829274 -897.506035249643 0.000001383846 -897.506036871395 -0.000001621752 -897.506036919639 -0.000000048244 -897.506036920890 -0.000000001251 -897.506036921043 -0.000000000153 -897.506036921089 -0.000000000045 -897.506036921 11 8.930182167798e+02 -5.352564484222e+03 1.929698930276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.11745 0.09373 -0.88055 0.30022 0.07425 -0.27054 -0.00160 -0.28700 -0.35763 -0.00007 0.43412 0.28577 -0.11001 0.25560 -0.23633 0.19114 0.36533 0.09119 1.11563 -0.77472 -1.06832 -1.27200 0.87109 -1.95265 0.28320 -0.39540 -0.17781 0.89083 -0.41202 -1.04192 2.36793 1.37115 0.19128 0.67594 -0.57361 -0.25071 0.89996 -1.79630 -0.04506 0.14484 -0.07272 0.07194 -0.02743 -0.00422 -0.06881 0.00200 0.07880 0.03350 -0.02721 0.00452 0.00333 0.02493 0.00461 0.03909 -0.07172 -0.02562 -0.01362 -0.00309 -0.00320 -0.01540 0.00418 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85919 0.97540 0.85004 1.12810 1.09640 1.15052 0.38798 0.26815 0.38888 1.15920 0.83103 0.82681 0.72003 0.99117 0.98328 1.10541 0.10658 0.10057 0.37499 1.15913 0.83111 0.82392 0.72648 1.09397 0.96131 1.07051 0.34879 0.05256 0.30684 1.15985 0.83020 0.88552 0.80363 1.01975 1.00282 0.85856 0.16222 0.08625 0.24103 1.17426 0.81406 0.74445 0.32700 0.88877 0.83071 0.87459 -0.10646 -0.02249 0.19759 1.17422 0.81386 0.73530 0.46529 0.88722 0.89055 0.86901 -0.07510 -0.04766 0.22328 1.17424 0.81392 0.74300 0.39029 0.90992 0.83570 0.86754 -0.00735 0.01761 0.19970 1.17433 0.81394 0.75034 0.36338 0.80752 0.90580 0.85442 -0.05652 0.02491 0.16247 1.17423 0.81424 0.71825 0.66762 0.87102 0.93296 0.87951 0.14111 0.23256 0.10718 1.17441 0.81367 0.76427 0.44720 0.90922 0.87954 0.77099 0.04302 0.05007 0.19736 1.17421 0.81438 0.73353 0.72020 0.94580 0.80415 0.95198 0.18871 0.10856 0.21381 1.17416 0.81429 0.72065 0.72637 0.91609 0.91485 0.91290 0.20579 0.22849 0.19184 1.17438 0.81381 0.75208 0.47333 0.90517 0.86071 0.83041 -0.11526 -0.03653 0.01943 1.17428 0.81436 0.72716 0.67857 0.92210 0.91165 0.86071 0.21878 0.21516 0.13045 1.17460 0.81406 0.79330 0.26059 0.80190 0.83461 0.82528 0.16124 0.08192 0.16021 1.17428 0.81415 0.73441 0.67799 0.81606 0.96124 0.88638 0.11195 0.22963 0.15365 1.17439 0.81396 0.75210 0.56487 0.93811 0.84557 0.82715 0.12780 0.16762 0.17268 1.17440 0.81398 0.75428 0.56415 0.91190 0.85970 0.83353 0.03744 0.20037 0.23582 1.17441 0.81413 0.75389 0.52333 0.91312 0.85781 0.83605 -0.04385 0.20430 0.20648 1.17441 0.81412 0.75399 0.53343 0.93424 0.84826 0.82292 0.11155 0.11070 0.13092 1.17443 0.81414 0.75574 0.53859 0.93303 0.84492 0.82000 0.11228 0.11061 0.14016 0.51315 0.26333 0.51129 0.25257 0.49079 0.19447 0.51189 0.24338 0.51165 0.23733 0.50971 0.24540 0.50711 0.21483 0.50879 0.25914 0.50746 0.26347 0.51033 0.26743 0.51049 0.26449 0.51165 0.27897 0.51236 0.23031 0.50587 0.26595 0.51562 0.23272 0.51122 0.21600 0.51645 0.25859 0.51602 0.25751 0.51605 0.25657 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 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 -0.237190 -0.199077 -0.374616 -0.049824 0.277513 0.064039 0.055413 0.199412 -0.538686 -0.049750 -0.655342 -0.805432 0.322473 -0.653218 0.092297 -0.559739 -0.384236 -0.385563 -0.239663 -0.234543 -0.243901 0.223517 0.236137 0.314733 0.244726 0.251020 0.244889 0.278069 0.232071 0.229070 0.222242 0.225021 0.209375 0.257334 0.228179 0.251660 0.272776 0.224964 0.226471 0.227380 0.00000 -8.57182808e-01 3.37864549e+00 -4.59449399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1787 8.5877 -1.1678 8.9364 -107.8844 -134.3437 -120.9561 -11.1665 0.2050 3.6512 13.1770 -13.2823 0.1053 -11.1665 0.2050 3.6512 23.1284 109.2134 -3.8490 21.6334 27.2231 11.3219 -3.0623 -5.1411 -28.2838 13.5309 -4864.6071 -2957.8939 -711.0200 20.8560 -9.6477 -130.4027 47.7269 -10.7229 -13.0971 -1387.6795 -1014.0434 -529.4652 46.0131 52.7709 56.1451 0 -897.5060369 9.409E-9 7.575E-5 9.7967444,-9.8750455,0.0783011,-8.3020376,0.1524041,2.714554 C01 [X(C17H19N3O1)] -0.8571828 3.3786455 -0.4594494 @ -0.000032954 0.000019032 -0.000058296 0.000147071 -0.000006822 -0.000020458 0.000077331 0.000131239 0.000007780 0.000274683 -0.000003310 0.000092001 0.000015919 -0.000069782 -0.000030946 0.000080224 -0.000217689 -0.000099831 -0.000112302 -0.000035927 -0.000051033 -0.000193717 0.000174916 0.000113561 -0.000008667 0.000001675 -0.000018549 -0.000179624 0.000200271 0.000187994 0.000009828 0.000008066 0.000045832 -0.000002360 -0.000020480 -0.000057940 0.000143933 -0.000045944 -0.000053452 0.000001634 -0.000013816 -0.000011934 0.000140644 -0.000019854 -0.000054293 -0.000421499 -0.000090330 -0.000020535 -0.000005743 0.000035596 0.000010730 -0.000122568 0.000011961 0.000004071 -0.000038759 0.000016294 -0.000001403 0.000050329 0.000015876 0.000020899 0.000001297 -0.000033002 -0.000024764 0.000011755 0.000003743 0.000032857 -0.000001574 0.000010419 -0.000015402 0.000014491 -0.000042998 0.000003495 0.000014895 0.000022195 -0.000002759 -0.000008930 -0.000004883 -0.000005572 0.000000720 -0.000017122 0.000011779 0.000003882 0.000016331 0.000004635 0.000007361 -0.000018732 0.000011369 0.000001586 -0.000002339 -0.000019693 -0.000013663 0.000008339 0.000003700 0.000011669 -0.000013427 0.000002479 -0.000001311 -0.000007179 -0.000012002 0.000028931 0.000024344 0.000002903 0.000051441 -0.000034544 -0.000002036 0.000017886 -0.000006757 -0.000013046 0.000025363 0.000001130 0.000004503 0.000011435 -0.000013916 0.000004025 0.000002286 0.000019681 0.000005487 -0.000002923 -0.000002253 0.000003841 262.20139999999986 AuxInfo=1/0/N:14,12,11,9,21,19,20,17,18,16,8,13,5,15,6,10,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2C3C3C3C3CC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5s6;s2s6;s5;s4s6;s2;s8;s10;s9;s1s3;s4s15;s13;s13;s17;s18;s19s20;s9;s9;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000100342 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:14,12,11,9,21,19,20,17,18,16,8,13,5,15,6,10,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2C3C3C3C3CC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5s6;s2s6;s5;s4s6;s2;s8;s10;s9;s1s3;s4s15;s13;s13;s17;s18;s19s20;s9;s9;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1201.inp" -scrdir="/scratch/" chk=000100342-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 000100342 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 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000394 0.000079 0.146704 0.027378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.699491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1632.3413159742 248 580 248 75 75 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 0 262.20139999999986 AuxInfo=1/0/N:14,12,11,9,21,19,20,17,18,16,8,13,5,15,6,10,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2C3C3C3C3CC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5s6;s2s6;s5;s4s6;s2;s8;s10;s9;s1s3;s4s15;s13;s13;s17;s18;s19s20;s9;s9;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871324 0.000000 2.322957 3.626644 0.000000 3.457545 4.696957 3.076377 0.000000 4.773720 1.410129 2.506426 4.427236 0.000000 4.400409 2.269855 2.548487 2.471526 2.321940 0.000000 3.641038 2.251182 1.415836 3.104568 1.401387 1.452296 0.000000 5.713088 1.399711 3.669219 3.750128 2.310375 1.415216 2.298912 0.000000 5.238449 2.574700 3.184658 5.706343 1.504835 3.798484 2.629211 3.751718 0.000000 4.251759 3.719136 3.095331 1.325338 3.736874 1.477680 2.584819 2.617730 5.158974 0.000000 7.239342 1.468110 4.989432 6.106523 2.545256 3.688866 3.668612 2.541098 3.084473 5.091576 0.000000 7.024495 2.536462 5.112500 4.527213 3.736240 2.652804 3.780319 1.503695 5.089901 3.339406 3.028124 0.000000 5.501862 4.518520 4.424747 2.398488 4.832894 2.582358 3.848754 3.239010 6.286150 1.500087 5.734581 3.408985 0.000000 5.969963 3.407012 3.959233 6.599567 2.572150 4.651696 3.555336 4.565008 1.555525 5.950528 3.713076 5.831495 6.876052 0.000000 1.262759 4.710034 1.399588 2.516749 3.732485 3.167464 2.500752 4.474121 4.451279 3.134137 6.106585 5.772300 4.495654 5.325967 0.000000 2.481125 4.728205 2.471772 1.483097 4.135267 2.860787 2.864077 4.135614 5.172130 2.418751 6.113193 5.161230 3.780120 6.242800 1.540456 0.000000 6.350620 4.462236 4.960840 3.650255 4.947723 3.050780 4.230207 3.305118 6.334240 2.548914 5.507986 3.311160 1.420478 6.644932 5.353047 4.925431 0.000000 6.151054 5.816303 5.505243 2.848772 6.141462 3.831497 5.084813 4.479533 7.602318 2.525233 6.991350 4.398546 1.421271 8.263015 5.271835 4.304494 2.446081 0.000000 7.593754 5.708332 6.332965 4.808977 6.299367 4.448950 5.637273 4.557197 7.658264 3.842744 6.597298 4.233909 2.460446 7.854866 6.664501 6.183607 1.412268 2.824068 0.000000 7.428757 6.815123 6.767348 4.232013 7.271672 5.013565 6.301871 5.464447 8.733671 3.824984 7.873206 5.122996 2.459041 9.262351 6.599430 5.700144 2.823466 1.409688 2.445889 0.000000 8.075539 6.774829 7.127026 5.048320 7.345042 5.268827 6.539255 5.502044 8.764164 4.345692 7.706072 5.057546 2.846297 9.088646 7.208763 6.514430 2.450121 2.450225 1.414102 1.416245 0.000000 6.102908 2.790411 4.118523 6.422179 2.158159 4.423322 3.429945 4.102951 1.107859 5.844025 2.811440 5.260725 6.960137 2.186624 5.286116 5.839922 7.013009 8.249611 8.314313 9.377485 9.411940 0.000000 4.567902 3.413706 2.857631 5.645417 2.124827 4.146626 2.782657 4.407619 1.106851 5.351083 4.079534 5.822744 6.623258 2.182129 3.965940 4.864654 6.850307 7.864418 8.219714 9.080104 9.242576 1.763502 0.000000 2.496973 4.090631 1.023872 4.011906 2.808135 3.393896 2.116743 4.375535 3.032788 4.010116 5.335899 5.858047 5.236294 3.508503 2.055012 3.395190 5.606988 6.357110 6.940086 7.559163 7.818053 4.059193 2.562417 0.000000 7.502342 2.116386 5.221101 6.787583 2.738020 4.355682 4.042275 3.380827 2.764071 5.801801 1.101640 4.014932 6.471949 3.025757 6.466853 6.712711 6.134983 7.797688 7.212679 8.666873 8.414473 2.420009 3.841180 5.359312 0.000000 7.976606 2.112910 5.721387 6.448415 3.405353 4.040237 4.342457 2.702905 4.092124 5.303426 1.101107 2.661519 5.666443 4.522474 6.802116 6.681246 5.254980 6.873042 6.168665 7.589138 7.284221 3.887856 5.111590 6.120290 1.783507 0.000000 7.542722 2.139331 5.416406 6.451442 3.042013 4.189988 4.143850 3.087322 3.436818 5.556911 1.106631 3.434975 6.308945 4.334795 6.412425 6.300997 6.263585 7.468761 7.370700 8.413200 8.374751 2.870252 4.288519 5.819457 1.793340 1.791905 0.000000 7.000606 3.429243 5.343724 4.085756 4.442163 2.800235 4.157319 2.143445 5.886606 2.963871 4.100542 1.099821 2.738779 6.665791 5.770419 4.941339 2.857575 3.485246 3.662578 4.163903 4.243690 6.149373 6.506255 6.183655 5.083849 3.756824 4.450805 0.000000 7.592889 2.834033 5.700638 5.195049 4.101757 3.381594 4.345871 2.173425 5.322237 4.142237 2.931377 1.107221 4.353351 6.207018 6.330629 5.640073 4.387463 5.206710 5.249343 5.944004 5.966841 5.269481 6.055489 6.455929 4.010801 2.560483 2.991565 1.782389 0.000000 7.754550 2.944402 5.743291 5.316594 4.219694 3.363574 4.406173 2.184523 5.465890 4.038862 3.149634 1.108088 3.825192 5.942193 6.529814 6.055559 3.296488 4.841552 3.981234 5.325602 4.959808 5.641258 6.320464 6.379391 3.985688 2.457719 3.756323 1.774424 1.787739 0.000000 5.445151 3.795730 3.561988 6.248433 2.839498 4.535643 3.420181 4.709389 2.206083 5.661302 4.396980 6.040101 6.531070 1.104949 4.911981 5.972676 6.275296 7.902894 7.457840 8.870492 8.681290 3.110219 2.548922 2.958603 3.842216 5.109574 5.129253 6.753704 6.583854 6.132858 0.000000 6.538940 4.381473 4.737712 7.544179 3.518474 5.686372 4.505479 5.604585 2.205422 6.978760 4.503185 6.855131 7.955184 1.105414 6.038229 7.053998 7.745261 9.331641 8.949782 10.351669 10.187295 2.518214 2.515677 4.154309 3.688112 5.348109 4.981300 7.716942 7.149710 6.967663 1.790531 0.000000 6.801863 3.247377 4.649482 6.970573 2.872206 4.797642 3.975687 4.428149 2.214816 6.138240 3.248356 5.499709 6.877747 1.105649 6.044696 6.806211 6.452879 8.292743 7.560116 9.178700 8.861742 2.567147 3.113045 4.334481 2.407472 3.874833 4.017050 6.412067 5.868794 5.424747 1.779869 1.788422 0.000000 2.571082 5.799657 3.364778 2.107692 5.183299 3.935272 3.937221 5.186544 6.128187 3.303172 7.158402 6.118099 4.497603 7.217362 2.134775 1.099977 5.748307 4.730756 6.911111 6.090290 7.062667 6.768528 5.702973 4.172399 7.768575 7.732894 7.276300 5.795545 6.545046 7.042533 6.921798 7.968756 7.839928 0.000000 3.196108 4.206562 2.688907 2.156952 3.718224 2.702877 2.695508 3.719106 4.749054 2.683394 5.476500 4.709010 4.111033 6.010141 2.159252 1.113998 5.206427 4.716569 6.510184 6.122684 6.903021 5.239002 4.490338 3.645444 6.140317 6.094828 5.504216 4.603229 4.996140 5.695382 5.939898 6.796917 6.539869 1.808777 0.000000 6.222187 3.739085 4.539829 3.974560 4.216018 2.733840 3.702258 2.817672 5.513180 2.761215 4.740652 3.073983 2.178115 5.680690 5.203401 5.031026 1.095723 3.438487 2.178251 3.919020 3.442652 6.203884 6.116781 5.065315 5.243711 4.519118 5.607113 3.002256 4.179532 2.915359 5.324934 6.778546 5.422755 5.974865 5.231523 0.000000 5.835293 6.197928 5.519585 2.535947 6.400905 4.101389 5.252278 4.895178 7.835401 2.698922 7.421455 4.916059 2.163825 8.642921 5.031680 3.867831 3.428333 1.094416 3.918080 2.188301 3.450175 8.460979 7.969779 6.426256 8.262545 7.414941 7.777494 3.995798 5.589029 5.537349 8.303991 9.674441 8.785582 4.075559 4.305292 4.329077 0.000000 8.338526 6.034587 6.937216 5.762703 6.687210 5.105190 6.191461 5.036082 7.952142 4.722207 6.766944 4.662408 3.450615 7.960888 7.421199 7.080395 2.175817 3.920024 1.096045 3.440635 2.179725 8.592243 8.603256 7.440662 7.276140 6.233200 7.624291 4.274473 5.667584 4.155869 7.560971 9.033608 7.543116 7.864567 7.380528 2.505578 5.013900 0.000000 8.075401 7.812094 7.634799 4.895297 8.256924 5.963255 7.242784 6.441744 9.725425 4.697677 8.863358 6.038916 3.449491 10.306795 7.321168 6.320856 3.919372 2.173586 3.439834 1.095909 2.180935 10.356308 10.025137 8.448999 9.692691 8.574670 9.344063 5.019017 6.772293 6.280981 9.910623 11.390351 10.250422 6.551707 6.766278 5.014907 2.523518 4.347739 0.000000 9.110114 7.747952 8.193795 6.115923 8.369697 6.340592 7.605668 6.496870 9.772138 5.441612 8.596904 5.938968 3.942285 10.026505 8.277501 7.589287 3.443765 3.443411 2.181850 2.183859 1.095988 10.409776 10.283535 8.855788 9.287599 8.089916 9.280894 5.135427 6.806723 5.723339 9.606616 11.122089 9.740646 8.100592 7.988240 4.348733 4.359261 2.513695 2.514930 0.000000 C17H19N3O 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 0 262.20139999999986 AuxInfo=1/0/N:14,12,11,9,21,19,20,17,18,16,8,13,5,15,6,10,7,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2C3C3C3C3CC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3s5s6;s2s6;s5;s4s6;s2;s8;s10;s9;s1s3;s4s15;s13;s13;s17;s18;s19s20;s9;s9;s3;s11;s11;s11;s12;s12;s12;s14;s14;s14;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4280608 0.2341609 0.1722047 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= 13530 NPrTT= 69133 LenC2= 12087 LenP2D= 38773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.65D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -897.144620694876 -897.080014210065 0.064606484811 -897.324770494492 -0.244756284427 -897.394537627210 -0.069767132718 -897.496021098423 -0.101483471213 -897.503662525076 -0.007641426653 -897.505584764029 -0.001922238953 -897.505995180032 -0.000410416003 -897.506053467145 -0.000058287113 -897.506056111835 -0.000002644690 -897.506054578714 0.000001533121 -897.506054611529 -0.000000032815 -897.506054884729 -0.000000273200 -897.506055037851 -0.000000153121 -897.506055062372 -0.000000024521 -897.506055064371 -0.000000002000 -897.506055064468 -0.000000000096 -897.506055064501 -0.000000000033 -897.506055065 18 8.930182271787e+02 -5.352564663422e+03 1.929699065204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409928. 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= 30876 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= 1.30D-14 1.00D-09 XBig12= 5.86D+02 9.12D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.34D+02 1.76D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.97D-01 6.20D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.49D-04 1.57D-03. 82 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 6.54D-08 1.96D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 6.95D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.12D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 572 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.135 6.042 234.504 4.123 -11.586 139.474 445.782 9.353 501.665 12.931 -40.761 247.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4036.400S 2017-07-25T21:29:27.000+02:00 -18.72974 -14.06259 -14.03358 -13.98353 -9.99687 -9.95442 -9.94577 -9.94510 -9.94099 -9.93702 -9.92323 -9.91834 -9.91223 -9.90827 -9.90769 -9.90629 -9.90544 -9.90421 -9.90333 -9.90325 -9.89863 -0.94402 -0.91781 -0.85648 -0.83205 -0.77223 -0.74540 -0.73324 -0.69564 -0.68870 -0.67162 -0.65441 -0.63681 -0.62847 -0.59003 -0.56176 -0.54576 -0.54341 -0.53009 -0.51654 -0.48771 -0.45676 -0.45522 -0.44192 -0.43670 -0.42081 -0.42068 -0.40812 -0.40400 -0.39742 -0.38742 -0.38539 -0.37924 -0.37699 -0.36874 -0.36742 -0.36277 -0.35275 -0.34968 -0.33742 -0.33635 -0.32827 -0.32242 -0.32140 -0.31666 -0.29974 -0.29577 -0.27664 -0.25793 -0.22432 -0.21842 -0.20980 -0.19160 -0.18722 -0.17601 -0.07113 -0.03616 -0.03043 -0.01933 0.00132 0.04569 0.05321 0.06784 0.06988 0.08710 0.08930 0.10200 0.10332 0.11119 0.11293 0.11877 0.12244 0.12749 0.13474 0.14083 0.14294 0.14516 0.15343 0.15639 0.15897 0.16599 0.16871 0.17252 0.17559 0.18258 0.18648 0.19000 0.19053 0.20167 0.20972 0.21645 0.21898 0.22335 0.23260 0.23844 0.24289 0.24743 0.25485 0.26941 0.27254 0.27750 0.27801 0.28411 0.28831 0.30258 0.30339 0.30956 0.31225 0.32283 0.32312 0.33692 0.34508 0.34806 0.35298 0.35562 0.36457 0.37154 0.37291 0.37775 0.38229 0.38905 0.39366 0.39735 0.40537 0.40928 0.41362 0.42484 0.42853 0.43713 0.44149 0.44771 0.45358 0.45924 0.47565 0.49026 0.49793 0.50843 0.51389 0.52245 0.53206 0.53915 0.54456 0.55528 0.57386 0.57805 0.59550 0.60397 0.61546 0.63529 0.63795 0.65042 0.66283 0.67259 0.68676 0.70316 0.71280 0.71655 0.73836 0.74245 0.76521 0.79641 0.81599 0.83955 0.84667 0.85996 0.87257 0.88335 0.89688 0.90473 0.91768 0.93408 0.94510 0.95084 0.97692 0.98306 1.01030 1.02049 1.02842 1.04135 1.05570 1.05841 1.06568 1.07313 1.10089 1.10451 1.11211 1.12446 1.13344 1.13507 1.14915 1.16035 1.17232 1.18508 1.21229 1.22258 1.24014 1.26260 1.29137 1.31358 1.33042 1.36269 1.38113 1.47231 1.49094 1.50577 1.53967 1.66750 22.32313 22.43179 22.45604 22.52827 22.54612 22.56098 22.58199 22.59004 22.60699 22.62156 22.64415 22.65447 22.68851 22.70789 22.72962 22.78272 22.79746 31.49706 31.51784 31.57596 41.55383 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 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 -0.237199 -0.198905 -0.374745 -0.049812 0.277391 0.064147 0.055736 0.199088 -0.538726 -0.049853 -0.655336 -0.805330 0.322492 -0.653181 0.092348 -0.559790 -0.384260 -0.385529 -0.239672 -0.234562 -0.243881 0.223537 0.236136 0.314723 0.244723 0.251012 0.244884 0.278039 0.232051 0.229055 0.222235 0.225019 0.209374 0.257342 0.228190 0.251688 0.272767 0.224959 0.226478 0.227367 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 21 O N N N C C C C C C C C C C C C C C C C C -0.237199 -0.198905 -0.060022 -0.049812 0.277391 0.064147 0.055736 0.199088 -0.079053 -0.049853 0.085283 -0.066185 0.322492 0.003447 0.092348 -0.074257 -0.132572 -0.112762 -0.014713 -0.008084 -0.016514 0.00000 1.11844962e+00 -3.29944460e+00 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