Gaussian 09 GINC-KIMIK2078 CBGUSER 000259166 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,15,13,17,11,14,9,4,6,12,10,16,7,5,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OONCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s1s5;s3;s7;s8;s9;s10s11;s7;s10;s2s14;s15s16;s12;s12;s18;s19;s20s21;s4;s4;s6;s6;s9;s9;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32461.inp" -scrdir="/scratch/" chk=000259166.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259166 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 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 6 8 16 39 4 6 9 5 23 24 7 8 25 26 10 14 11 12 27 28 13 15 13 29 18 19 30 16 31 17 32 17 33 20 34 21 35 22 36 22 37 38 1.4561 1.3753 1.375 0.9874 1.5004 1.4857 1.4988 1.5034 1.1192 1.1131 1.4328 1.3837 1.1098 1.1085 1.4286 1.4241 1.4303 1.5113 1.1173 1.1133 1.4331 1.4272 1.3674 1.0874 1.4032 1.4021 1.0909 1.3801 1.0869 1.3735 1.0916 1.4258 1.0842 1.3965 1.092 1.3983 1.0876 1.3993 1.0889 1.3979 1.0886 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 4 4 6 3 3 3 5 5 23 4 4 7 1 1 1 3 3 25 5 5 10 1 1 5 3 3 3 12 12 27 7 7 13 8 8 13 9 9 18 10 10 11 7 7 16 10 10 17 2 2 14 15 15 16 12 12 20 12 12 21 18 18 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 39 6 9 9 5 23 24 23 24 24 7 8 8 3 25 26 25 26 26 10 14 14 5 11 11 12 27 28 27 28 28 13 15 15 13 29 29 18 19 19 11 30 30 16 31 31 17 32 32 14 17 17 16 33 33 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 116.0883 112.2073 111.4168 112.0646 110.9487 110.5385 106.0901 113.2165 109.5778 109.9835 107.2666 121.3306 120.0758 118.5619 109.3319 101.6151 106.2265 110.7806 115.6183 112.1843 118.916 122.1998 118.8836 123.4714 113.3316 123.1969 110.5539 107.8775 112.6956 108.1358 110.7582 106.597 119.9166 119.683 120.4 118.2801 118.6764 123.0428 120.3343 119.8185 119.8293 121.0955 118.4906 120.4136 119.1111 121.0413 119.8474 121.2999 118.5667 120.1333 116.0248 121.0174 122.9576 118.0645 121.6792 120.2562 119.9859 119.4943 120.5135 119.913 120.4589 119.6281 120.1851 119.832 119.9829 120.2294 119.7897 119.9808 119.8566 120.0468 120.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 39 39 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 23 23 24 24 4 4 8 8 4 4 7 7 5 5 14 14 5 5 10 10 1 1 5 5 3 3 27 27 28 28 7 7 15 15 7 7 13 13 8 8 29 29 9 9 19 19 9 9 18 18 7 7 31 31 10 10 32 32 2 2 14 14 12 12 34 34 12 12 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 8 8 16 16 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 25 26 5 11 14 17 5 23 24 5 23 24 1 25 26 1 25 26 12 27 28 12 27 28 7 8 7 8 7 8 10 14 10 14 1 11 1 11 13 15 13 15 16 31 16 31 13 29 13 29 18 19 18 19 18 19 11 30 11 30 17 32 17 32 10 30 10 30 20 34 20 34 21 35 21 35 2 17 2 17 16 33 16 33 15 33 15 33 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -44.8676 -161.9943 80.535 12.2888 -167.7617 179.5583 -0.591 -46.3545 -165.0718 77.5497 -171.3415 69.9413 -47.4372 62.8491 174.0318 -56.9288 -171.5428 -60.3602 68.6792 -63.7507 178.1991 60.7979 171.0044 52.9542 -64.447 -164.3784 13.5457 -47.8037 130.1204 69.877 -112.199 176.7094 -3.579 -1.2453 178.4664 4.0581 -175.8865 -177.9608 2.0946 -0.3347 179.8974 179.9439 0.1761 -179.8049 0.3757 -0.0932 -179.9125 178.7853 -1.5024 -1.265 178.4473 -47.9988 133.5411 69.8933 -108.5669 -173.646 7.8939 1.189 -179.0112 -179.0449 0.755 -0.1808 179.8588 -179.9475 0.0921 -0.4224 179.7816 179.8787 0.0827 -178.4216 2.486 0.0384 -179.054 178.2297 -1.7836 -0.2383 179.7484 179.8576 0.0102 -0.3209 179.8317 0.096 -179.9783 -179.9443 -0.0186 -179.8504 0.2227 -0.0104 -179.9372 0.1908 -179.7434 179.2738 -0.6604 0.2102 -179.9239 -179.7766 0.0893 -0.2195 179.9068 179.7146 -0.1591 0.0185 179.8922 -179.8471 0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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= 13861 NPrTT= 71389 LenC2= 12085 LenP2D= 38627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00583 0.00660 0.00772 0.01397 0.01432 0.01539 0.01694 0.01704 0.01720 0.01759 0.01897 0.01932 0.01962 0.02014 0.02019 0.02056 0.02075 0.02084 0.02085 0.02093 0.02106 0.02109 0.02114 0.02115 0.02119 0.02138 0.02209 0.02221 0.02233 0.04308 0.04917 0.06170 0.06379 0.06715 0.07140 0.09649 0.09967 0.10261 0.11194 0.11735 0.13465 0.15579 0.15898 0.15995 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16071 0.16325 0.17721 0.19084 0.20641 0.21480 0.22013 0.22032 0.22453 0.22765 0.23383 0.23610 0.23728 0.24559 0.24791 0.24911 0.25075 0.25179 0.27622 0.30754 0.31298 0.31558 0.31743 0.31904 0.32177 0.32289 0.32657 0.32729 0.33050 0.34537 0.34640 0.34723 0.34901 0.34948 0.35000 0.35079 0.35119 0.35161 0.35319 0.35644 0.36741 0.38698 0.39516 0.39822 0.40755 0.41332 0.41670 0.41708 0.42050 0.44848 0.45525 0.45683 0.45901 0.46016 0.47308 0.47887 0.49721 0.50035 0.50056 0.52038 RFO step: Lambda=-1.03758845D-07. 1 2 3 0.00166775 0.00000115 0.00000000 0.00000063 0.00000033 0.00000033 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 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 2.80430 2.66159 2.66071 1.86893 2.78744 2.73618 2.77942 2.87852 2.09084 2.11996 2.72372 2.65599 2.07981 2.11375 2.74345 2.70631 2.70435 2.89162 2.09585 2.11338 2.71153 2.70234 2.62622 2.06697 2.67784 2.67583 2.07139 2.64087 2.06651 2.63773 2.07169 2.70403 2.07444 2.66877 2.07130 2.67234 2.07452 2.67425 2.07124 2.67171 2.07114 2.07092 1.95842 1.93374 1.96225 2.02822 2.05779 1.92325 1.88531 1.95202 1.91229 1.92957 1.85955 2.10748 2.10394 2.07117 1.92507 1.84635 1.84544 1.93355 1.98247 1.92415 2.08506 2.12731 2.07079 2.14169 2.01043 2.13103 1.97256 1.87175 1.95936 1.90076 1.89686 1.85821 2.08325 2.07951 2.12040 2.08710 2.06282 2.13319 2.10484 2.09920 2.07845 2.10774 2.07803 2.09737 2.10249 2.11873 2.06196 2.11866 2.07280 2.09173 2.04568 2.12189 2.11561 2.07930 2.10578 2.09811 2.10183 2.06825 2.11304 2.10481 2.08807 2.09030 2.09879 2.09076 2.09363 2.09525 2.09292 2.09499 2.08720 2.09833 2.09764 -0.87292 -2.96473 1.27721 0.26308 -2.86967 3.13481 -0.00802 -0.76548 -2.85399 1.38827 3.07205 0.98354 -1.05739 1.16574 -3.07913 -0.90232 -2.68458 -0.64626 1.53055 -1.20488 2.98335 0.94826 2.67168 0.57673 -1.45836 -2.95486 0.14931 -0.88279 2.22139 1.16156 -2.01746 3.07214 -0.06273 -0.03272 3.11560 0.09653 -3.05452 -3.08172 0.05042 -0.00226 -3.13724 3.13283 -0.00215 3.13844 -0.00683 0.00352 3.14143 3.10098 -0.02785 -0.03183 3.12253 -0.62718 2.55509 1.45107 -1.64984 -2.81448 0.36779 0.02148 -3.12998 -3.12688 0.00484 -0.00062 3.14091 -3.13545 0.00607 -0.00522 -3.13683 3.12308 -0.00854 -3.09589 0.05842 0.00550 -3.12338 3.09175 -0.05235 -0.00977 3.12931 3.13820 -0.00216 0.00017 -3.14019 0.00204 -3.14119 -3.13948 0.00047 -3.14097 0.00225 -0.00066 -3.14062 0.00198 -3.13842 3.13053 -0.00987 0.00655 3.14087 -3.13253 0.00179 -0.00527 -3.14056 3.13514 -0.00015 0.00103 3.13632 -3.13328 0.00201 0.00010 -0.00001 0.00005 0.00002 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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-0.00106 -0.00133 -0.00088 -0.00116 -0.00010 0.00004 -0.00003 0.00011 0.00006 0.00002 -0.00001 -0.00004 0.00001 -0.00013 0.00003 -0.00011 -0.00031 0.00013 -0.00004 0.00039 0.00006 0.00006 -0.00020 -0.00020 -0.00012 0.00003 -0.00007 0.00009 0.00001 -0.00001 0.00004 0.00003 0.00011 0.00012 -0.00005 -0.00004 0.00021 0.00013 -0.00024 -0.00032 0.00028 0.00001 0.00027 0.00000 -0.00013 -0.00011 -0.00005 -0.00003 -0.00011 -0.00013 0.00016 0.00014 0.00066 -0.00025 0.00008 0.00004 -0.00001 -0.00043 0.00010 0.00008 -0.00007 0.00008 -0.00011 0.00016 -0.00001 0.00006 0.00008 -0.00004 -0.00001 -0.00012 -0.00004 0.00004 -0.00005 -0.00004 -0.00005 0.00004 0.00003 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00006 0.00004 -0.00004 0.00000 -0.00005 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00021 -0.00015 -0.00014 0.00025 0.00007 -0.00022 0.00013 -0.00001 0.00003 0.00006 0.00003 0.00004 -0.00012 0.00007 -0.00011 -0.00010 -0.00035 0.00043 0.00021 -0.00013 0.00007 -0.00005 -0.00002 0.00021 0.00002 -0.00023 -0.00029 -0.00019 0.00008 0.00013 0.00015 0.00014 -0.00009 -0.00002 0.00011 0.00018 -0.00009 -0.00009 -0.00018 0.00022 -0.00004 -0.00001 0.00008 -0.00008 0.00003 0.00002 -0.00005 -0.00001 0.00009 -0.00008 0.00004 0.00000 -0.00004 0.00005 -0.00007 0.00002 0.00004 0.00014 -0.00018 0.00002 -0.00011 0.00009 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00020 -0.00019 0.00016 -0.00067 -0.00063 -0.00028 -0.00042 -0.00095 -0.00094 -0.00105 -0.00119 -0.00118 -0.00129 0.00070 0.00077 0.00110 0.00102 0.00109 0.00142 0.00065 0.00079 0.00069 0.00047 0.00061 0.00051 0.00052 0.00043 0.00056 0.00047 0.00065 0.00056 -0.00024 -0.00018 -0.00015 -0.00009 0.00029 0.00024 0.00019 0.00015 0.00006 0.00002 0.00001 -0.00004 -0.00004 -0.00014 0.00001 -0.00008 -0.00012 -0.00015 -0.00008 -0.00011 -0.00216 -0.00228 -0.00249 -0.00261 -0.00217 -0.00229 0.00001 0.00007 0.00006 0.00012 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00006 0.00003 -0.00003 -0.00008 0.00033 0.00005 0.00045 -0.00004 0.00003 -0.00016 -0.00009 -0.00011 0.00003 -0.00002 0.00012 0.00002 0.00007 0.00001 0.00006 0.00010 0.00005 -0.00004 -0.00009 0.00008 -0.00001 -0.00033 -0.00042 0.00013 -0.00004 0.00006 -0.00011 -0.00011 -0.00002 -0.00002 0.00007 0.00000 -0.00009 0.00017 0.00009 2.80496 2.66134 2.66078 1.86897 2.78743 2.73576 2.77952 2.87860 2.09078 2.12004 2.72361 2.65615 2.07980 2.11381 2.74353 2.70627 2.70434 2.89150 2.09581 2.11343 2.71148 2.70230 2.62617 2.06701 2.67787 2.67579 2.07138 2.64085 2.06653 2.63772 2.07168 2.70397 2.07447 2.66873 2.07129 2.67228 2.07453 2.67423 2.07123 2.67171 2.07112 2.07092 1.95820 1.93359 1.96211 2.02846 2.05786 1.92303 1.88544 1.95201 1.91233 1.92962 1.85958 2.10752 2.10383 2.07124 1.92495 1.84625 1.84508 1.93398 1.98268 1.92402 2.08513 2.12726 2.07077 2.14190 2.01045 2.13080 1.97227 1.87156 1.95944 1.90089 1.89701 1.85836 2.08316 2.07949 2.12051 2.08728 2.06272 2.13311 2.10466 2.09941 2.07841 2.10774 2.07811 2.09730 2.10252 2.11875 2.06191 2.11865 2.07289 2.09165 2.04571 2.12190 2.11557 2.07935 2.10571 2.09813 2.10186 2.06839 2.11286 2.10483 2.08796 2.09039 2.09876 2.09074 2.09368 2.09525 2.09292 2.09499 2.08721 2.09835 2.09761 -0.87273 -2.96493 1.27737 0.26241 -2.87030 3.13452 -0.00844 -0.76643 -2.85493 1.38722 3.07086 0.98236 -1.05868 1.16644 -3.07836 -0.90122 -2.68355 -0.64517 1.53197 -1.20424 2.98414 0.94895 2.67215 0.57734 -1.45784 -2.95434 0.14974 -0.88222 2.22186 1.16221 -2.01690 3.07190 -0.06291 -0.03287 3.11551 0.09681 -3.05427 -3.08152 0.05058 -0.00220 -3.13722 3.13283 -0.00219 3.13840 -0.00696 0.00354 3.14136 3.10086 -0.02800 -0.03191 3.12242 -0.62934 2.55282 1.44858 -1.65245 -2.81666 0.36550 0.02149 -3.12991 -3.12682 0.00496 -0.00059 3.14094 -3.13547 0.00606 -0.00522 -3.13689 3.12310 -0.00857 -3.09597 0.05874 0.00555 -3.12293 3.09171 -0.05232 -0.00992 3.12923 3.13810 -0.00213 0.00016 -3.14007 0.00205 -3.14112 -3.13948 0.00053 -3.14087 0.00230 -0.00070 -3.14072 0.00207 -3.13843 3.13020 -0.01029 0.00669 3.14083 -3.13246 0.00168 -0.00537 -3.14058 3.13512 -0.00008 0.00103 3.13623 -3.13311 0.00210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000014 0.007812 0.001668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.309736e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 6 8 16 39 4 6 9 5 23 24 7 8 25 26 10 14 11 12 27 28 13 15 13 29 18 19 30 16 31 17 32 17 33 20 34 21 35 22 36 22 37 38 1.484 1.4085 1.408 0.989 1.4751 1.4479 1.4708 1.5232 1.1064 1.1218 1.4413 1.4055 1.1006 1.1185 1.4518 1.4321 1.4311 1.5302 1.1091 1.1184 1.4349 1.43 1.3897 1.0938 1.4171 1.416 1.0961 1.3975 1.0935 1.3958 1.0963 1.4309 1.0977 1.4123 1.0961 1.4141 1.0978 1.4152 1.0961 1.4138 1.096 1.0959 -DE/DX = 0.0001|-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 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 6 16 4 4 6 3 3 3 5 5 23 4 4 7 1 1 1 3 3 25 5 5 10 1 1 5 3 3 3 12 12 27 7 7 13 8 8 13 9 9 18 10 10 11 7 7 16 10 10 17 2 2 14 15 15 16 12 12 20 12 12 21 18 18 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 39 6 9 9 5 23 24 23 24 24 7 8 8 3 25 26 25 26 26 10 14 14 5 11 11 12 27 28 27 28 28 13 15 15 13 29 29 18 19 19 11 30 30 16 31 31 17 32 32 14 17 17 16 33 33 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 112.209 110.7952 112.4285 116.2083 117.9029 110.1941 108.0203 111.8427 109.5664 110.5561 106.5444 120.7498 120.547 118.6694 110.2983 105.788 105.7358 110.7843 113.5872 110.2458 119.4654 121.886 118.6475 122.7099 115.1893 122.0988 113.0192 107.2435 112.2628 108.9056 108.6818 106.4678 119.3616 119.1473 121.49 119.5819 118.1908 122.2231 120.5982 120.2751 119.0864 120.7648 119.0621 120.1707 120.4638 121.3943 118.1416 121.3904 118.7625 119.8472 117.2087 121.5756 121.2157 119.1351 120.6521 120.2127 120.4258 118.5019 121.0682 120.5968 119.6376 119.7655 120.2519 119.7918 119.9562 120.0491 119.9152 120.0343 119.5877 120.2253 120.1861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 39 39 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 23 23 24 24 4 4 8 8 4 4 7 7 5 5 14 14 5 5 10 10 1 1 5 5 3 3 27 27 28 28 7 7 15 15 7 7 13 13 8 8 29 29 9 9 19 19 9 9 18 18 7 7 31 31 10 10 32 32 2 2 14 14 12 12 34 34 12 12 35 35 18 18 36 36 19 19 37 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 8 8 16 16 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 25 26 5 11 14 17 5 23 24 5 23 24 1 25 26 1 25 26 12 27 28 12 27 28 7 8 7 8 7 8 10 14 10 14 1 11 1 11 13 15 13 15 16 31 16 31 13 29 13 29 18 19 18 19 18 19 11 30 11 30 17 32 17 32 10 30 10 30 20 34 20 34 21 35 21 35 2 17 2 17 16 33 16 33 15 33 15 33 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 -50.0148 -169.8667 73.1787 15.0731 -164.42 179.6111 -0.4596 -43.8586 -163.5214 79.5421 176.0155 56.3527 -60.5838 66.7917 -176.4214 -51.699 -153.8149 -37.028 87.6943 -69.0347 170.9333 54.3314 153.0761 33.0441 -83.5578 -169.3009 8.555 -50.5799 127.2761 66.5522 -115.5918 176.0208 -3.594 -1.8747 178.5105 5.5306 -175.0108 -176.5695 2.8891 -0.1295 -179.7506 179.4978 -0.1233 179.8196 -0.3912 0.2018 179.9909 177.6729 -1.5957 -1.8236 178.9078 -35.9349 146.3961 83.1404 -94.5287 -161.2581 21.0729 1.2309 -179.3347 -179.1572 0.2773 -0.0353 179.9606 -179.6481 0.3479 -0.2989 -179.7271 178.9391 -0.4891 -177.3814 3.347 0.3151 -178.9566 177.1445 -2.9994 -0.5596 179.2965 179.8059 -0.1236 0.01 -179.9195 0.1167 -179.977 -179.8792 0.0271 -179.9642 0.1292 -0.0378 -179.9444 0.1136 -179.8184 179.3663 -0.5657 0.3754 179.9584 -179.4805 0.1024 -0.3019 -179.9407 179.63 -0.0088 0.0589 179.6979 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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 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 0 274.2087999999998 AuxInfo=1/0/N:22,20,21,18,19,15,13,17,11,14,9,4,6,12,10,16,7,5,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OONCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s1s5;s3;s7;s8;s9;s10s11;s7;s10;s2s14;s15s16;s12;s12;s18;s19;s20s21;s4;s4;s6;s6;s9;s9;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.262229 0.000000 2.399953 6.600527 0.000000 2.900972 5.129947 1.500429 0.000000 2.430017 4.837927 2.468687 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5.017047 6.458752 6.327140 2.555619 7.812814 7.685998 1.415988 8.323203 6.309675 8.805650 7.504348 8.688764 2.442113 0.000000 6.054441 7.782178 4.323863 4.673603 5.594034 5.585794 6.313004 6.136228 3.859659 7.381639 7.209524 2.455490 7.754489 6.359134 8.307746 7.409546 8.334762 1.412252 2.820675 0.000000 7.166288 8.111985 4.912312 5.196270 6.527528 6.240640 7.252286 7.313191 3.859159 8.563862 8.595418 2.458298 9.137950 6.982030 9.447888 8.046737 9.237130 2.824747 1.414139 2.444846 0.000000 7.156186 8.153359 5.148377 5.417377 6.535814 6.481862 7.191071 7.234878 4.372209 8.373316 8.389553 2.842837 8.887146 7.007561 9.222241 8.005382 9.075038 2.451706 2.449682 1.415151 1.413810 0.000000 3.794450 4.786918 2.099931 1.106425 2.161782 3.348850 2.811030 3.298917 2.719435 4.177944 4.510962 2.761345 4.847246 2.844033 5.171678 4.164065 5.183443 2.929988 3.652206 3.906148 4.479103 4.588833 0.000000 3.636661 4.987942 2.160008 1.121836 2.186051 2.889127 2.940480 3.254474 2.817383 4.308441 4.525956 3.596839 4.932439 3.025372 5.339163 4.363148 5.377753 4.266815 4.339809 5.412559 5.475187 5.938078 1.785943 0.000000 2.074176 8.477380 2.106831 3.388844 3.810933 1.100585 5.246681 3.302076 2.645250 6.053196 4.464315 3.938937 5.702619 6.160270 7.461787 7.519272 8.105261 4.335610 5.135342 5.724598 6.354138 6.605143 4.186296 3.837482 0.000000 2.086544 7.324430 2.154942 2.687097 2.952396 1.118550 4.238337 2.725422 3.051097 5.089745 3.920258 4.471070 4.939424 5.076304 6.420572 6.383183 6.980048 5.064698 5.536490 6.464663 6.843937 7.243806 3.748645 2.724388 1.820565 0.000000 3.831013 8.424977 2.088166 3.413119 4.545816 2.573594 5.883832 4.655756 1.109078 7.024023 6.016711 2.161310 7.050270 6.370820 8.323180 7.761054 8.654736 3.016525 3.094621 4.282364 4.339191 4.821933 3.744102 3.755570 2.235896 3.199980 0.000000 4.371318 7.282394 2.158782 2.776160 4.202915 3.004504 5.324648 4.778763 1.118354 6.649698 6.208878 2.165286 6.997511 5.473146 7.804274 6.820310 7.892523 3.445015 2.640425 4.609753 4.046599 4.853937 3.053433 2.628079 3.227417 3.166496 1.784372 0.000000 2.566288 7.567240 4.742270 4.715572 3.450128 4.011281 3.951364 2.173318 6.167999 3.461969 1.093793 6.974322 2.179178 5.383182 4.674252 6.191489 5.908732 6.652829 8.330935 7.777406 9.258119 9.017136 5.400003 5.386355 4.566443 4.276921 6.364154 6.795569 0.000000 4.555798 6.300070 6.120767 5.481213 3.960405 5.795874 3.481560 3.436978 7.579362 2.188240 2.159644 8.160069 1.096132 4.665365 2.726853 4.905956 4.118254 7.763388 9.389486 8.684931 10.169932 9.854575 5.917421 6.013693 6.616801 5.898194 8.072902 8.080801 2.523968 0.000000 5.171358 2.573196 4.095793 2.639764 2.778355 4.976424 2.208717 4.171507 4.805584 3.485843 4.968505 4.920236 4.693631 1.093548 3.927606 2.142521 3.440296 5.127021 5.464510 5.833361 6.138153 6.308957 2.320201 2.488895 5.999363 4.955923 5.859995 4.762700 6.039888 5.641497 0.000000 6.259525 4.633710 7.117504 6.031557 4.675753 7.182305 3.473974 4.892284 8.455093 2.180712 4.103890 8.813652 2.719746 3.931148 1.096292 3.435528 2.161794 8.465376 9.818700 9.183670 10.450248 10.159877 6.184765 6.347069 8.172772 7.174628 9.199581 8.783790 4.833293 2.486409 5.023865 0.000000 7.587688 2.732109 7.697231 6.333789 5.404004 8.129616 3.962836 6.188530 8.789396 3.461123 5.896914 8.922271 4.668863 3.453519 2.171578 2.198502 1.097745 8.706190 9.625858 9.223849 10.102696 9.915638 6.199000 6.401569 9.201960 8.053190 9.728068 8.919534 6.838205 4.823644 4.334097 2.501105 0.000000 3.916842 7.327549 2.608944 3.241969 3.906287 3.645939 4.902782 4.133729 2.742696 5.860455 5.214044 2.166052 5.964607 5.387347 7.009473 6.601859 7.341485 1.096084 3.428000 2.189410 3.920653 3.451335 2.882184 4.211935 3.822227 4.640896 3.089173 3.778690 5.686433 6.902566 5.095720 7.821412 8.345999 0.000000 6.444132 7.936610 4.065571 4.441742 5.949951 5.210541 6.833153 6.727333 2.755528 8.236377 8.132114 2.178889 8.780896 6.618026 9.223785 7.814791 9.057672 3.437641 1.097789 3.918433 2.178608 3.442598 4.106582 4.363148 5.312955 5.535124 3.241207 2.392764 8.785560 9.868398 5.698346 10.262696 9.989405 4.332770 0.000000 6.382495 8.077308 4.975941 5.279080 5.963240 6.147307 6.582923 6.399035 4.734800 7.492085 7.309106 3.446020 7.795376 6.699688 8.359474 7.651174 8.443905 2.175764 3.916712 1.096055 3.439005 2.180142 4.499634 6.131358 6.286061 7.096186 5.101275 5.573705 7.824794 8.640412 6.313685 9.154899 9.289562 2.522518 5.014459 0.000000 8.176257 8.633035 5.865812 6.084434 7.460191 7.179149 8.121626 8.310727 4.732912 9.466596 9.609407 3.448768 10.113766 7.722168 10.287773 8.718823 9.972719 3.920730 2.178746 3.439691 1.096001 2.179729 5.363910 6.227519 7.281429 7.701081 5.185139 4.731264 10.298054 11.153728 6.806128 11.313194 10.791449 5.016587 2.505735 4.347037 0.000000 8.159509 8.703152 6.214548 6.417870 7.472786 7.548567 8.024343 8.187311 5.468025 9.158549 9.279693 3.938718 9.707978 7.763666 9.917368 8.651623 9.705156 3.445074 3.443747 2.182888 2.181260 1.095883 5.526407 6.940643 7.666970 8.325047 5.893543 5.928948 9.909778 10.638228 7.078962 10.832990 10.479231 4.359836 4.348488 2.514123 2.513400 0.000000 8.170072 0.988995 7.567917 6.106995 5.723981 8.308741 4.439542 6.888119 8.335998 4.706161 7.071845 8.275796 6.124519 3.232408 3.910010 1.987281 2.525608 8.257485 8.653385 8.623395 9.009402 8.997239 5.734738 5.943226 9.377741 8.201471 9.393348 8.269013 8.133140 6.604552 3.544276 4.636477 2.355879 8.196996 8.902308 8.850949 9.508114 9.488801 0.000000 0.4072133 0.1715106 0.1353222 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= 250 250 250 250 250 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 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= 13861 NPrTT= 71389 LenC2= 12022 LenP2D= 38336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.869143846338 -937.976365354069 -0.107221507731 -938.146553439410 -0.170188085341 -938.152932532672 -0.006379093262 -938.163980861201 -0.011048328528 -938.165043691720 -0.001062830519 -938.165079838620 -0.000036146899 -938.165092135491 -0.000012296871 -938.165132151371 -0.000040015881 -938.165143348959 -0.000011197587 -938.165141413620 0.000001935338 -938.165143704648 -0.000002291028 -938.165143764531 -0.000000059883 -938.165143765018 -0.000000000487 -938.165143765074 -0.000000000056 -938.165143765075 -0.000000000001 -938.165143765 16 9.342410915347e+02 -5.517696854255e+03 1.978990770344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. -1.24129747e-01 -4.71385425e-01 -4.26232107e-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 8 8 7 6 6 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 0.005195815 0.017157558 0.001900958 0.004362109 -0.025849406 -0.005954892 0.001657179 0.006071562 -0.017556227 0.011050645 -0.002568976 0.009614468 0.000308235 -0.006182741 0.000041775 0.004164097 -0.001138378 0.017659197 0.007257715 -0.000009440 -0.003762494 -0.012617336 0.006382744 0.004639921 -0.002436478 0.009392908 0.009174574 -0.013070184 0.003796098 0.005013155 0.009745853 0.003624195 -0.001799570 -0.002801767 0.006511289 -0.009239745 -0.012911889 -0.010043477 0.003089370 0.003999438 0.012373718 0.001394374 -0.004449930 0.014894517 0.004161730 -0.006232709 -0.000595705 0.002028498 0.007699031 -0.006620266 -0.003728849 -0.003411253 0.006011511 0.005872257 0.000176780 0.000041627 -0.003044425 0.000017052 -0.000428438 0.010002973 0.005316560 -0.007766853 -0.006011927 0.005152655 -0.008285577 0.003717564 -0.002772244 0.005248744 -0.006156852 0.003031035 -0.000175056 -0.004240284 0.003660071 -0.006707426 -0.007923649 0.002920511 -0.002644044 -0.006708809 -0.005417565 -0.001541138 -0.000888624 -0.001248146 -0.002039820 -0.001796308 -0.000153575 0.003813704 0.000314817 -0.003496008 0.000788809 0.001175060 0.002460131 -0.003236953 -0.001608140 -0.002799202 0.001274197 0.001173051 -0.006192010 -0.006193238 0.001029551 -0.001737308 0.002050051 0.000306248 -0.001019787 0.001561847 -0.005971949 0.000295888 -0.000543400 0.004748736 0.002203735 -0.003737079 -0.002785816 0.002524750 -0.004361576 0.002061406 -0.000431896 -0.000326092 0.000058877 0.025849406 0.006397442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.175313298757 -938.175323536661 -0.000010237904 -938.175323376045 0.000000160616 -938.175323602402 -0.000000226357 -938.175323614710 -0.000000012307 -938.175323617020 -0.000000002310 -938.175323617171 -0.000000000151 -938.175323617149 0.000000000021 -938.175323617 8 9.334776044225e+02 -5.486578361421e+03 1.963847284157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792339 -18.784762 -14.004181 -9.978685 -9.967765 -9.959045 -9.938584 -9.932092 -9.918671 -9.913597 -9.910927 -9.910490 -9.910386 -9.910251 -9.905767 -9.905041 -9.904633 -9.904201 -9.903758 -9.900822 -9.898563 -9.897482 -0.969576 -0.968979 -0.854222 -0.793619 -0.774226 -0.745575 -0.714894 -0.697372 -0.675219 -0.671392 -0.665150 -0.633751 -0.623104 -0.582583 -0.565694 -0.552631 -0.543518 -0.526145 -0.512649 -0.495928 -0.475230 -0.463216 -0.457902 -0.451987 -0.434168 -0.420029 -0.411835 -0.402529 -0.400371 -0.388835 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85927 0.95004 0.90693 1.09254 1.15564 1.16824 0.26889 0.36007 0.34878 1.13231 0.85944 0.94858 0.89917 1.16891 1.01339 1.27110 0.38296 0.26023 0.49953 1.15923 0.83106 0.81801 0.71630 0.91124 0.91031 1.24089 0.09199 0.02414 0.42874 1.17427 0.81411 0.72567 0.68858 0.84528 0.87497 0.93409 0.05996 0.12918 0.19473 1.17426 0.81389 0.74232 0.39864 0.88304 0.89505 0.84318 -0.05949 -0.01522 0.18032 1.17443 0.81415 0.75042 0.63548 0.86682 0.86363 0.83434 0.13365 0.10018 0.13127 1.17435 0.81373 0.74892 0.50637 0.88987 0.90356 0.81093 -0.12600 -0.05593 0.10239 1.17443 0.81383 0.76754 0.36941 0.83261 0.85257 0.85240 0.00931 0.06791 0.12579 1.17430 0.81415 0.72886 0.68511 0.80260 0.93278 0.90951 0.07286 0.18501 0.19506 1.17431 0.81385 0.75123 0.43969 0.88766 0.90849 0.82536 -0.24048 -0.06706 0.05071 1.17433 0.81406 0.74779 0.55338 0.87724 0.93529 0.81838 0.09225 0.16254 0.21297 1.17442 0.81399 0.75734 0.38980 0.82974 0.83709 0.91089 0.05405 0.00547 -0.23012 1.17437 0.81401 0.75176 0.55777 0.90772 0.90078 0.80639 0.22008 0.09780 0.22538 1.17426 0.81401 0.74110 0.57949 0.90796 0.89892 0.84453 0.18792 0.13105 0.25222 1.17439 0.81399 0.75303 0.55020 0.90176 0.90556 0.80284 0.15032 0.13609 0.23450 1.17447 0.81393 0.77348 0.33307 0.93447 0.77479 0.81504 -0.04700 0.01123 0.12841 1.17432 0.81412 0.74219 0.55291 0.88374 0.92000 0.83253 0.12769 0.15592 0.21562 1.17439 0.81403 0.75172 0.55997 0.84517 0.85617 0.91195 0.20024 0.18175 0.07362 1.17439 0.81406 0.75056 0.55798 0.83410 0.84737 0.93168 0.17381 0.14018 0.22097 1.17442 0.81414 0.75541 0.52616 0.82459 0.84108 0.93679 0.11183 0.08713 0.15716 1.17442 0.81415 0.75580 0.51931 0.83552 0.85118 0.91558 0.19689 0.16779 -0.01187 1.17442 0.81417 0.75543 0.53340 0.83315 0.85445 0.91399 0.17058 0.16997 0.02392 0.51086 0.23175 0.50902 0.28181 0.51713 0.25686 0.51232 0.28765 0.51163 0.26836 0.51253 0.28485 0.51183 0.23683 0.51606 0.24237 0.51365 0.22316 0.51604 0.24456 0.51343 0.26694 0.51122 0.21729 0.51625 0.25350 0.51604 0.25697 0.51623 0.25880 0.51593 0.25613 0.48542 0.15994 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 C C 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 -0.242790 -0.435617 -0.131901 -0.440847 0.144014 -0.304379 0.231817 0.134199 -0.500240 0.456226 -0.388242 0.457327 -0.456066 -0.531469 -0.422668 0.288113 -0.419033 -0.369002 -0.445104 -0.228711 -0.218798 -0.243467 0.257382 0.209172 0.226006 0.200028 0.220003 0.202628 0.251341 0.241568 0.263186 0.239401 0.219626 0.271492 0.230248 0.226992 0.224975 0.227945 0.354643 0.00000 -2.22729280e-01 -4.18437105e-01 -3.92474632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5661 -1.0636 -0.9976 1.5642 -109.4480 -121.8774 -123.9066 7.5448 -8.7281 -4.8632 8.9627 -3.4667 -5.4960 7.5448 -8.7281 -4.8632 -99.6690 -38.6506 3.8334 -36.6010 -77.8622 19.4179 20.4099 8.3081 0.2111 -16.2451 -7012.6967 -2489.7314 -765.1238 35.3223 -31.6594 223.0245 -41.0411 168.2643 -31.4047 -1278.0737 -1293.8990 -575.7368 5.1817 29.0586 -63.8565 0 -938.1753236 9.84E-9 3.078E-5 6.6635531,-2.5774223,-4.0861308,5.6093938,-6.4891192,-3.6156482 C01 [X(C19H17N1O2)] -0.2227293 -0.4184371 -0.3924746 @ -0.000073045 0.000050748 0.000097572 0.000035582 -0.000037896 -0.000052354 -0.000047896 0.000033654 0.000012686 0.000023300 -0.000007675 0.000016190 -0.000045972 -0.000067147 0.000008340 0.000122108 -0.000120989 -0.000039891 0.000058240 0.000013539 -0.000026433 -0.000003305 0.000046906 0.000018143 0.000060120 0.000005466 0.000011905 -0.000058950 0.000009534 0.000043826 0.000035439 -0.000041288 -0.000013141 0.000005481 -0.000000124 -0.000066089 -0.000000384 -0.000027894 -0.000003383 -0.000011678 0.000013858 0.000011790 0.000023466 0.000008404 -0.000006871 -0.000029354 0.000066896 0.000040663 0.000029070 -0.000020666 -0.000026611 0.000027520 0.000006950 0.000017221 -0.000012715 -0.000016677 0.000027397 -0.000019621 0.000004553 -0.000013677 -0.000001901 0.000018615 -0.000004002 -0.000002064 0.000001593 -0.000023172 -0.000011155 0.000005724 -0.000013088 -0.000011063 0.000010877 -0.000016895 -0.000020430 0.000028207 -0.000001844 -0.000015900 0.000017050 0.000009915 -0.000020384 0.000007765 0.000021261 -0.000002518 0.000013134 -0.000008491 -0.000008420 -0.000003543 0.000022026 0.000011557 0.000002592 0.000013875 -0.000000491 -0.000001397 -0.000011824 0.000000655 -0.000019792 0.000000854 -0.000005915 0.000005604 0.000000546 -0.000004173 -0.000019476 0.000007250 -0.000008800 0.000014862 -0.000007919 0.000005337 -0.000006260 -0.000011423 -0.000007136 0.000007474 -0.000014745 0.000002128 -0.000003255 -0.000019641 -0.000016733 0.000000071 0.000000034 274.2087999999998 AuxInfo=1/0/N:22,20,21,18,19,15,13,17,11,14,9,4,6,12,10,16,7,5,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OONCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s1s5;s3;s7;s8;s9;s10s11;s7;s10;s2s14;s15s16;s12;s12;s18;s19;s20s21;s4;s4;s6;s6;s9;s9;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000259166 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,15,13,17,11,14,9,4,6,12,10,16,7,5,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OONCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s1s5;s3;s7;s8;s9;s10s11;s7;s10;s2s14;s15s16;s12;s12;s18;s19;s20s21;s4;s4;s6;s6;s9;s9;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-662.inp" -scrdir="/scratch/" chk=000259166-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259166 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 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000050 0.085623 0.027715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.465890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1651.0781740181 254 596 254 77 77 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 0 274.2087999999998 AuxInfo=1/0/N:22,20,21,18,19,15,13,17,11,14,9,4,6,12,10,16,7,5,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OONCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s1s5;s3;s7;s8;s9;s10s11;s7;s10;s2s14;s15s16;s12;s12;s18;s19;s20s21;s4;s4;s6;s6;s9;s9;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.371838 0.000000 2.406128 6.631870 0.000000 2.945965 5.169746 1.475051 0.000000 2.469532 4.906275 2.459125 1.523246 0.000000 1.483974 7.418664 1.447926 2.429400 2.755932 0.000000 3.763563 3.720392 3.806614 2.577361 1.441332 4.181377 0.000000 1.408450 6.145261 2.759037 2.543990 1.405490 2.401243 2.448795 0.000000 3.728473 7.361620 1.470808 2.501065 3.817574 2.500596 5.050146 4.229158 0.000000 4.234901 4.244987 4.941282 3.901629 2.498729 5.040596 1.451769 2.830208 6.295261 0.000000 2.397386 6.483292 4.176233 3.873451 2.482137 3.693316 2.858587 1.431083 5.643032 2.455660 0.000000 4.746379 7.318323 2.502974 3.130936 4.452919 3.791966 5.474293 5.040337 1.530181 6.748065 6.382772 0.000000 3.680105 5.679570 5.062200 4.385488 2.864311 4.820416 2.491845 2.437828 6.514604 1.434878 1.389736 7.108262 0.000000 4.977596 2.394731 4.421615 2.979146 2.511791 5.092343 1.432115 3.774459 5.386186 2.480345 4.290033 5.592323 3.789874 0.000000 5.664573 3.736315 6.237082 5.061403 3.799086 6.430627 2.484931 4.260040 7.520766 1.430015 3.767344 7.852239 2.499487 2.834862 0.000000 6.204746 1.407987 5.813730 4.376182 3.783999 6.443082 2.456273 4.904576 6.763913 2.837493 5.116339 6.876638 4.272283 1.397486 2.437353 0.000000 6.509503 2.477865 6.612567 5.265689 4.306279 7.034155 2.865166 5.116432 7.734379 2.464272 4.919874 7.923036 3.778988 2.464383 1.395827 1.430909 0.000000 4.733265 7.359044 2.938747 3.483119 4.463646 4.179389 5.390468 4.926542 2.560652 6.502815 6.103459 1.417053 6.782481 5.620197 7.576827 6.823957 7.729961 0.000000 6.086854 7.700471 3.746099 4.151910 5.583149 5.017047 6.458752 6.327140 2.555619 7.812814 7.685998 1.415988 8.323203 6.309676 8.805650 7.504348 8.688764 2.442114 0.000000 6.054441 7.782179 4.323863 4.673603 5.594035 5.585794 6.313004 6.136228 3.859659 7.381639 7.209523 2.455491 7.754489 6.359135 8.307746 7.409546 8.334762 1.412253 2.820675 0.000000 7.166288 8.111985 4.912311 5.196269 6.527528 6.240639 7.252286 7.313191 3.859159 8.563861 8.595418 2.458298 9.137949 6.982030 9.447888 8.046737 9.237130 2.824747 1.414139 2.444846 0.000000 7.156186 8.153359 5.148377 5.417377 6.535815 6.481861 7.191070 7.234878 4.372209 8.373316 8.389553 2.842837 8.887146 7.007561 9.222240 8.005381 9.075038 2.451706 2.449681 1.415152 1.413809 0.000000 3.794450 4.786919 2.099930 1.106425 2.161782 3.348850 2.811030 3.298917 2.719435 4.177944 4.510962 2.761344 4.847247 2.844034 5.171678 4.164065 5.183443 2.929987 3.652205 3.906148 4.479102 4.588833 0.000000 3.636661 4.987943 2.160008 1.121836 2.186051 2.889127 2.940480 3.254474 2.817383 4.308441 4.525956 3.596839 4.932439 3.025372 5.339163 4.363148 5.377753 4.266814 4.339809 5.412559 5.475187 5.938077 1.785943 0.000000 2.074176 8.477380 2.106831 3.388844 3.810933 1.100585 5.246681 3.302076 2.645251 6.053196 4.464315 3.938937 5.702619 6.160270 7.461787 7.519272 8.105260 4.335610 5.135342 5.724598 6.354138 6.605144 4.186295 3.837481 0.000000 2.086544 7.324431 2.154941 2.687097 2.952396 1.118550 4.238337 2.725422 3.051097 5.089745 3.920258 4.471070 4.939425 5.076304 6.420572 6.383182 6.980048 5.064697 5.536489 6.464663 6.843936 7.243806 3.748645 2.724387 1.820564 0.000000 3.831013 8.424977 2.088166 3.413119 4.545816 2.573593 5.883831 4.655756 1.109077 7.024022 6.016711 2.161310 7.050270 6.370820 8.323180 7.761054 8.654736 3.016526 3.094621 4.282365 4.339192 4.821933 3.744101 3.755570 2.235896 3.199979 0.000000 4.371318 7.282395 2.158782 2.776159 4.202915 3.004503 5.324647 4.778763 1.118353 6.649698 6.208878 2.165285 6.997511 5.473147 7.804274 6.820310 7.892523 3.445015 2.640425 4.609753 4.046599 4.853936 3.053432 2.628079 3.227417 3.166496 1.784372 0.000000 2.566288 7.567240 4.742270 4.715572 3.450128 4.011281 3.951364 2.173318 6.167999 3.461969 1.093793 6.974322 2.179178 5.383182 4.674252 6.191488 5.908731 6.652829 8.330935 7.777406 9.258119 9.017137 5.400003 5.386355 4.566443 4.276921 6.364154 6.795569 0.000000 4.555797 6.300070 6.120767 5.481213 3.960404 5.795873 3.481560 3.436978 7.579362 2.188239 2.159643 8.160069 1.096132 4.665364 2.726854 4.905955 4.118253 7.763387 9.389485 8.684931 10.169931 9.854574 5.917421 6.013693 6.616801 5.898194 8.072901 8.080800 2.523967 0.000000 5.171358 2.573197 4.095793 2.639764 2.778355 4.976424 2.208717 4.171508 4.805585 3.485843 4.968505 4.920236 4.693631 1.093549 3.927606 2.142520 3.440296 5.127021 5.464511 5.833362 6.138153 6.308957 2.320201 2.488895 5.999363 4.955923 5.859995 4.762700 6.039888 5.641496 0.000000 6.259525 4.633710 7.117504 6.031557 4.675753 7.182305 3.473974 4.892284 8.455093 2.180712 4.103889 8.813652 2.719745 3.931147 1.096292 3.435528 2.161793 8.465376 9.818700 9.183670 10.450248 10.159877 6.184765 6.347069 8.172771 7.174629 9.199580 8.783790 4.833293 2.486409 5.023865 0.000000 7.587688 2.732109 7.697231 6.333789 5.404004 8.129616 3.962836 6.188530 8.789396 3.461123 5.896913 8.922271 4.668863 3.453519 2.171578 2.198503 1.097746 8.706190 9.625858 9.223849 10.102696 9.915638 6.199001 6.401570 9.201959 8.053191 9.728068 8.919535 6.838205 4.823643 4.334098 2.501105 0.000000 3.916842 7.327549 2.608945 3.241969 3.906287 3.645939 4.902782 4.133729 2.742697 5.860455 5.214044 2.166052 5.964607 5.387348 7.009473 6.601859 7.341484 1.096083 3.428000 2.189410 3.920652 3.451335 2.882184 4.211935 3.822227 4.640896 3.089174 3.778690 5.686433 6.902566 5.095720 7.821412 8.346000 0.000000 6.444132 7.936610 4.065571 4.441742 5.949952 5.210541 6.833153 6.727333 2.755528 8.236377 8.132115 2.178889 8.780896 6.618027 9.223785 7.814791 9.057672 3.437642 1.097789 3.918434 2.178608 3.442597 4.106582 4.363148 5.312955 5.535124 3.241208 2.392764 8.785560 9.868398 5.698346 10.262697 9.989406 4.332771 0.000000 6.382495 8.077309 4.975941 5.279080 5.963240 6.147307 6.582924 6.399035 4.734801 7.492085 7.309106 3.446021 7.795376 6.699688 8.359474 7.651174 8.443905 2.175764 3.916712 1.096054 3.439004 2.180142 4.499634 6.131358 6.286061 7.096186 5.101275 5.573705 7.824795 8.640412 6.313685 9.154900 9.289562 2.522518 5.014459 0.000000 8.176257 8.633036 5.865812 6.084434 7.460191 7.179148 8.121626 8.310727 4.732912 9.466596 9.609407 3.448768 10.113766 7.722168 10.287773 8.718822 9.972719 3.920731 2.178746 3.439692 1.096002 2.179729 5.363910 6.227519 7.281429 7.701081 5.185139 4.731264 10.298054 11.153728 6.806128 11.313194 10.791450 5.016587 2.505735 4.347037 0.000000 8.159509 8.703153 6.214548 6.417870 7.472786 7.548567 8.024343 8.187311 5.468025 9.158549 9.279692 3.938719 9.707978 7.763666 9.917368 8.651623 9.705156 3.445074 3.443747 2.182889 2.181259 1.095883 5.526407 6.940643 7.666971 8.325047 5.893544 5.928948 9.909779 10.638228 7.078963 10.832991 10.479231 4.359835 4.348487 2.514123 2.513400 0.000000 8.170072 0.988995 7.567917 6.106995 5.723981 8.308740 4.439541 6.888119 8.335998 4.706161 7.071844 8.275796 6.124518 3.232407 3.910009 1.987281 2.525608 8.257485 8.653386 8.623396 9.009403 8.997239 5.734738 5.943226 9.377740 8.201471 9.393348 8.269013 8.133140 6.604551 3.544276 4.636476 2.355879 8.196996 8.902308 8.850949 9.508115 9.488802 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:22,20,21,18,19,15,13,17,11,14,9,4,6,12,10,16,7,5,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OONCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s1s5;s3;s7;s8;s9;s10s11;s7;s10;s2s14;s15s16;s12;s12;s18;s19;s20s21;s4;s4;s6;s6;s9;s9;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4072133 0.1715106 0.1353222 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= 13861 NPrTT= 71389 LenC2= 12022 LenP2D= 38336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.897196461760 -937.994802312911 -0.097605851151 -938.156754544721 -0.161952231810 -938.165007373468 -0.008252828748 -938.173946014969 -0.008938641500 -938.174964102386 -0.001018087417 -938.175001593235 -0.000037490849 -938.175014644102 -0.000013050867 -938.175260094457 -0.000245450355 -938.175268376064 -0.000008281607 -938.175266176627 0.000002199437 -938.175268791472 -0.000002614845 -938.175268859870 -0.000000068398 -938.175268860676 -0.000000000806 -938.175268860808 -0.000000000132 -938.175268860822 -0.000000000013 -938.175268861 16 9.334778676668e+02 -5.486578934544e+03 1.963847623998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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. 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 6.95D+02 1.48D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.59D+02 1.63D+00. 117 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.07D+00 7.47D-02. 117 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.44D-04 1.34D-03. 89 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.10D-07 2.52D-05. 9 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 9.56D-12 6.38D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 4.41D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 569 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.998 7.102 252.156 26.865 -10.963 158.507 417.062 22.874 555.882 72.406 -52.952 313.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5183.400S 2018-02-21T09:35:53.000+01:00 -18.79234 -18.78475 -14.00417 -9.97868 -9.96776 -9.95904 -9.93859 -9.93209 -9.91867 -9.91360 -9.91092 -9.91049 -9.91038 -9.91025 -9.90577 -9.90504 -9.90463 -9.90420 -9.90376 -9.90082 -9.89856 -9.89748 -0.96957 -0.96897 -0.85422 -0.79361 -0.77422 -0.74557 -0.71489 -0.69737 -0.67522 -0.67139 -0.66515 -0.63375 -0.62310 -0.58258 -0.56569 -0.55263 -0.54352 -0.52615 -0.51265 -0.49592 -0.47522 -0.46321 -0.45790 -0.45198 -0.43417 -0.42003 -0.41184 -0.40253 -0.40037 -0.38883 -0.38473 -0.38120 -0.37215 -0.36769 -0.36568 -0.36299 -0.35970 -0.35570 -0.34859 -0.33023 -0.32237 -0.31572 -0.31030 -0.30295 -0.29712 -0.29446 -0.29074 -0.27937 -0.24596 -0.24361 -0.22417 -0.21917 -0.19066 -0.18085 -0.17787 -0.06407 -0.03746 -0.03659 -0.03131 -0.00277 0.03217 0.04849 0.06130 0.07493 0.08794 0.09105 0.09412 0.10387 0.11328 0.11656 0.11904 0.13186 0.13570 0.13709 0.13769 0.14408 0.14428 0.15442 0.15614 0.16279 0.16539 0.16872 0.17354 0.18208 0.19237 0.19954 0.20366 0.21480 0.22100 0.22472 0.22961 0.23921 0.24440 0.25461 0.26281 0.26410 0.26966 0.27076 0.28221 0.28628 0.29394 0.29832 0.30069 0.31130 0.31514 0.31701 0.33329 0.33848 0.34342 0.34850 0.35092 0.35520 0.35755 0.36512 0.36581 0.37084 0.37300 0.37571 0.38051 0.38489 0.38673 0.39377 0.39883 0.40374 0.40779 0.41106 0.41425 0.41753 0.42025 0.42247 0.43087 0.43478 0.43785 0.44522 0.45370 0.46388 0.48296 0.49217 0.49942 0.50412 0.51087 0.52121 0.53092 0.54346 0.55725 0.57176 0.58526 0.59618 0.60513 0.61575 0.63014 0.63636 0.65067 0.65766 0.66868 0.68286 0.68669 0.70122 0.70563 0.71726 0.72495 0.73550 0.74642 0.76499 0.79867 0.82126 0.82291 0.84733 0.85932 0.88560 0.90202 0.90942 0.91295 0.92875 0.93211 0.94383 0.96604 0.97089 0.98812 0.99369 0.99609 1.00400 1.01242 1.03871 1.05452 1.06727 1.07338 1.07759 1.09569 1.11108 1.13605 1.14670 1.15636 1.16046 1.18217 1.20112 1.21387 1.25792 1.26239 1.27038 1.32162 1.33854 1.35931 1.41272 1.43017 1.47972 1.49420 1.54192 1.71701 1.81170 22.28483 22.32613 22.46942 22.50879 22.53704 22.55919 22.56353 22.58541 22.61104 22.62209 22.63916 22.66310 22.68453 22.69946 22.71126 22.75349 22.77049 22.77925 22.81346 31.53516 41.51826 41.57384 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 C C 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 -0.242804 -0.435631 -0.131863 -0.440953 0.144048 -0.304183 0.231777 0.134220 -0.500284 0.456333 -0.388232 0.457296 -0.456127 -0.531545 -0.422699 0.288138 -0.419060 -0.368835 -0.445212 -0.228725 -0.218818 -0.243458 0.257390 0.209166 0.225950 0.200005 0.220004 0.202642 0.251330 0.241582 0.263209 0.239416 0.219641 0.271462 0.230264 0.227000 0.224981 0.227937 0.354639 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 22 O O N C C C C C C C C C C C C C C C C C C C -0.242804 -0.080991 -0.131863 0.025602 0.144048 0.121771 0.231777 0.134220 -0.077639 0.456333 -0.136902 0.457296 -0.214545 -0.268336 -0.183283 0.288138 -0.199419 -0.097373 -0.214948 -0.001725 0.006163 -0.015521 0.00000 2.17888422e-01 4.21577224e-01 -3.91755471e-01 2.48998160e+02 7.10198802e+00 2.52156409e+02 2.68652810e+01 -1.09633008e+01 1.58507175e+02 -13.8831 -4.0461 -0.0004 0.0001 0.0004 3.1751 15.9938 26.3623 31.6191 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 15.7560 26.3587 31.5974 82.0067 97.8542 127.9287 144.2268 174.7677 192.0299 214.1470 281.7704 289.8531 295.1400 315.8330 330.8661 337.2118 374.6718 400.0347 406.6685 434.5262 443.6409 456.4285 476.7230 496.8741 521.8038 562.0821 593.5045 597.4567 615.6955 657.7504 665.3954 671.7228 705.9347 731.0990 746.9274 765.5924 780.8625 787.4197 799.8442 831.5046 844.9352 860.5881 866.6825 888.2861 913.8083 926.6886 934.4885 964.7684 973.2007 984.3608 989.4614 991.6243 994.8675 1003.6470 1024.1205 1052.5824 1063.4350 1079.6391 1142.1851 1152.5303 1154.8198 1162.8352 1170.2632 1179.2342 1196.9337 1199.3134 1208.5066 1211.5837 1222.1675 1244.6805 1257.4010 1272.7545 1295.4138 1307.0009 1338.2505 1349.9022 1369.9288 1380.4257 1395.0173 1410.9400 1428.2781 1441.8474 1449.6499 1458.0387 1463.2441 1473.6382 1480.7407 1482.6569 1522.5063 1592.3997 1595.8615 1609.7468 1613.9377 1644.6228 2827.1334 2862.2143 2874.3090 2990.6082 3009.8976 3094.4255 3110.8164 3112.5759 3123.9527 3130.2627 3135.8912 3140.0027 3147.0026 3162.0816 3165.1603 3170.0831 3586.0283 5.2616 5.4913 3.7782 5.6131 3.9623 4.4453 5.0087 3.0845 4.1048 4.1678 4.2257 3.1351 4.1647 2.9288 1.1154 3.9142 3.1637 6.7771 2.8548 3.4243 3.6228 5.0252 3.8834 4.5198 3.0657 6.5257 5.2867 4.6784 6.3575 2.9569 6.0090 5.7235 2.1638 4.2622 1.6087 2.2880 6.1453 1.7512 4.1281 1.6255 4.2511 1.2552 1.6056 4.4635 1.3725 6.5213 1.3290 1.3865 1.9122 1.3895 4.2384 2.3043 2.4340 1.3798 2.1793 2.0667 2.6165 1.5847 1.9708 1.3958 1.2334 1.6308 1.0634 1.1294 1.1322 1.9228 2.2302 1.9354 1.6583 3.3567 1.6199 1.7590 1.5584 1.5290 1.5201 1.9462 1.8937 2.5908 2.0893 3.9591 4.5315 2.0628 2.2523 1.1828 2.3350 1.3265 1.6112 1.6171 4.2197 8.2733 6.1557 6.4573 6.0882 6.5174 1.0713 1.0695 1.0710 1.0873 1.0854 1.0926 1.0875 1.0871 1.0860 1.0893 1.0911 1.0968 1.0957 1.1014 1.0913 1.0959 1.0661 0.0008 0.0022 0.0022 0.0222 0.0224 0.0429 0.0614 0.0555 0.0892 0.1126 0.1977 0.1552 0.2137 0.1721 0.0719 0.2622 0.2617 0.6390 0.2782 0.3809 0.4201 0.6168 0.5200 0.6574 0.4918 1.2147 1.0972 0.9839 1.4199 0.7537 1.5675 1.5216 0.6353 1.3423 0.5288 0.7901 2.2077 0.6397 1.5560 0.6622 1.7881 0.5477 0.7106 2.0751 0.6753 3.2995 0.6838 0.7603 1.0671 0.7933 2.4448 1.3350 1.4194 0.8189 1.3467 1.3491 1.7434 1.0883 1.5148 1.0924 0.9691 1.2992 0.8580 0.9253 0.9557 1.6295 1.9191 1.6739 1.4594 3.0640 1.5090 1.6789 1.5408 1.5389 1.6040 2.0894 2.0939 2.9088 2.3956 4.6437 5.4465 2.5267 2.7887 1.4815 2.9456 1.6973 2.0815 2.0944 5.7630 12.3604 9.2367 9.8585 9.3436 10.3862 5.0450 5.1622 5.2133 5.7298 5.7933 6.1640 6.2006 6.2052 6.2444 6.2887 6.3215 6.3715 6.3935 6.4886 6.4414 6.4889 8.0772 0.0777 0.5783 0.0183 1.9483 0.8521 1.5754 1.1821 5.8179 0.6948 3.5594 2.4724 0.7753 0.0305 20.0526 116.8494 11.4974 17.4005 1.1641 0.3917 5.7321 1.4773 3.7568 18.7236 6.3462 5.6173 7.6298 1.6723 10.3223 0.1640 0.3069 2.3595 1.4863 36.6664 26.2184 37.0757 11.4376 44.3435 1.0747 22.2449 85.2036 9.3179 0.5303 23.9346 39.4158 10.5874 111.0475 2.2822 1.3082 6.1108 0.8030 3.1635 13.1659 20.5360 0.7840 14.6523 12.5041 18.5260 11.6250 147.1265 242.9201 3.3896 9.6956 0.8553 2.3726 0.3538 79.1263 49.9561 17.3180 19.7351 57.4039 24.4852 56.0741 14.9019 28.1736 4.6535 23.0110 15.8461 17.5492 1.8548 4.4339 19.9284 13.1846 26.4895 9.2837 1.0716 22.9979 6.9945 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