Gaussian 09 GINC-KIMIK2123 CBGUSER 000071899 EM64L-G09RevD.01 8-Jun-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 200.1518999999999 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,4,5,6,8,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.2/rA:34ONN2CC3C3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2;s2s3;s3s7;s1s8;s4;s4;s5;s6;s13;s14s15;s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1148.inp" -scrdir="/scratch/" chk=000071899.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071899 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 6 10 7 8 30 8 9 5 11 12 17 6 13 14 9 18 19 10 20 21 22 23 24 25 26 27 28 29 15 31 16 32 16 33 34 1.3723 1.4175 1.4316 1.3619 1.0126 1.3089 1.4957 1.4931 1.5398 1.5398 1.0969 1.3898 1.3949 1.3901 1.5361 1.0939 1.0937 1.4935 1.0953 1.0951 1.0956 1.0975 1.0952 1.0956 1.0957 1.0958 1.0956 1.0952 1.3948 1.0865 1.3948 1.0863 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 8 5 5 5 11 11 12 4 4 6 1 1 5 2 2 2 9 9 18 2 2 3 3 3 3 7 7 20 1 1 1 8 8 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 15 6 6 16 13 13 16 14 14 15 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 8 30 30 9 11 12 17 12 17 17 6 13 13 5 14 14 9 18 19 18 19 19 3 10 10 7 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 31 31 16 32 32 16 33 33 15 34 34 116.9518 110.0731 123.749 126.1306 103.8631 112.4144 112.4255 109.9663 109.8829 105.864 105.8781 121.078 119.2701 119.6519 120.4033 118.896 120.7007 101.2516 111.2924 111.6912 111.417 111.6157 109.4029 116.864 121.1598 121.9656 107.8863 109.2742 109.5362 110.9323 110.9564 108.2373 109.9706 109.1486 111.4628 108.9781 108.3655 108.8719 112.047 110.4959 110.789 107.6416 107.8549 107.8491 110.7445 110.4973 112.064 107.8313 107.8779 107.6635 120.0023 121.3543 118.6434 119.6476 121.1022 119.248 119.9976 120.0203 119.9821 119.9999 120.0082 119.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 8 8 8 30 30 30 7 7 30 30 9 9 8 8 8 11 11 12 12 17 17 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 13 13 4 4 6 6 1 1 5 5 2 2 2 18 18 18 19 19 19 2 2 2 3 3 3 5 5 31 31 6 6 32 32 13 13 33 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 6 6 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 5 14 8 22 23 9 18 19 9 18 19 3 10 3 10 2 10 7 20 21 6 13 6 13 6 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 14 1 14 15 31 15 31 16 32 16 32 3 20 21 3 20 21 3 20 21 1 22 23 1 22 23 16 33 16 33 15 34 15 34 14 34 14 34 -120.0426 60.0069 148.8538 -91.6439 28.6495 1.8778 -116.6196 120.7825 179.5091 61.0117 -61.5862 -0.5974 178.2385 -178.1589 0.6771 -1.0663 -179.8921 2.1988 -118.5019 123.0822 -117.7302 62.3124 117.6443 -62.3131 -0.0552 179.9873 -65.2447 174.7255 55.2582 60.7696 -59.2603 -178.7275 174.6751 54.6452 -64.822 -55.3691 -174.7864 65.1437 178.6229 59.2056 -60.8642 64.7265 -54.6908 -174.7607 0.0906 -179.9599 -179.9522 -0.0026 179.9691 -0.0381 0.0111 -179.9961 179.9438 0.484 -0.0065 -179.4663 -2.4595 117.1976 -122.4513 115.9479 -124.3949 -4.0439 -121.4184 -1.7613 118.5897 -88.4496 151.9441 33.6126 90.3263 -29.2799 -147.6115 -0.0104 179.9643 179.9966 -0.0287 0.0071 -179.8785 179.4771 -0.4086 0.0013 179.887 -179.9734 -0.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8062 LenP2D= 26468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.89D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00072 0.00135 0.00244 0.00274 0.00662 0.00884 0.01622 0.01683 0.01839 0.02144 0.02157 0.02159 0.02162 0.02168 0.02200 0.02283 0.02310 0.02393 0.03714 0.04574 0.04844 0.04895 0.05353 0.05401 0.05478 0.05486 0.05675 0.05749 0.06034 0.06848 0.06986 0.08252 0.08626 0.11109 0.11141 0.11593 0.13329 0.13908 0.15213 0.15481 0.15977 0.15999 0.16001 0.16002 0.16013 0.16030 0.16038 0.16150 0.16275 0.18307 0.21902 0.22017 0.22136 0.22506 0.23017 0.23905 0.24547 0.25238 0.26584 0.28235 0.28389 0.28877 0.31812 0.32038 0.33150 0.33892 0.34038 0.34080 0.34155 0.34163 0.34170 0.34177 0.34200 0.34205 0.34220 0.34324 0.34332 0.34599 0.34946 0.35184 0.35270 0.35395 0.36033 0.37004 0.39666 0.42541 0.43178 0.45494 0.46369 0.46775 0.48687 0.49544 0.50006 0.58589 0.67735 RFO step: Lambda=-1.01154712D-07. 1 2 0.00048537 0.00000017 0.00000107 0.00000106 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 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 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 2.67228 2.78432 2.80299 2.63755 1.92655 2.49048 2.85121 2.89493 2.93349 2.93385 2.08734 2.69408 2.67360 2.67686 2.97994 2.09579 2.08620 2.84443 2.09094 2.08481 2.08775 2.09710 2.09007 2.09029 2.08758 2.08831 2.09058 2.09020 2.67097 2.07219 2.66915 2.06676 2.66619 2.06936 2.07030 2.05425 1.89375 2.16622 2.12140 1.84130 1.94320 1.94324 1.87798 1.93500 1.87697 1.88429 2.12131 2.11321 2.04866 2.02214 2.14335 2.11769 1.75840 1.94230 1.94907 1.95396 1.96325 1.89526 2.03712 2.09590 2.14819 1.86280 1.89775 1.91483 1.94305 1.96372 1.88096 1.87200 1.94651 1.91092 1.90283 1.92537 1.90612 1.94207 1.92754 1.93925 1.88065 1.88216 1.89008 1.94177 1.92831 1.94084 1.89087 1.88006 1.87978 2.13055 2.07194 2.08069 2.08920 2.11255 2.08142 2.08424 2.09812 2.10082 2.09600 2.08514 2.10204 -3.10969 0.03437 3.09422 -1.10670 1.00491 0.21590 -1.85823 2.30378 2.89095 0.81682 -1.30435 -0.14267 3.06441 -2.83203 0.37506 -0.01416 3.05980 0.15453 -1.94330 2.28675 -2.06540 1.07477 2.04876 -1.09425 -0.01277 3.12741 -1.09378 3.10158 1.00376 1.07988 -1.00794 -3.10576 3.13616 1.04833 -1.04948 -0.99515 -3.09615 1.10060 3.11439 1.01339 -1.07304 1.06257 -1.03842 -3.12486 -0.00543 3.13374 3.13753 -0.00649 -3.13763 0.00333 0.00260 -3.13962 -3.13867 0.00879 0.00552 -3.13021 -0.22307 1.84540 -2.32421 1.84259 -2.37213 -0.25855 -2.30071 -0.23225 1.88133 -0.61332 -2.72342 1.46672 2.59810 0.48799 -1.60505 0.00224 3.14097 -3.13872 0.00001 -0.00046 -3.14065 3.13537 -0.00482 -0.00334 3.13683 3.14112 -0.00189 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00001 0.00003 0.00003 0.00000 -0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00010 -0.00017 -0.00014 -0.00007 -0.00006 0.00010 0.00003 0.00002 -0.00005 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00006 0.00001 0.00009 -0.00010 0.00002 0.00002 -0.00007 0.00001 0.00001 0.00004 -0.00001 -0.00006 0.00010 0.00004 0.00002 -0.00011 0.00001 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00013 -0.00038 0.00034 0.00039 0.00048 0.00022 0.00025 0.00028 -0.00068 -0.00066 -0.00063 -0.00011 -0.00026 0.00077 0.00063 -0.00007 0.00007 0.00022 0.00024 0.00029 0.00089 0.00078 0.00083 0.00072 0.00081 0.00070 0.00004 0.00002 0.00001 0.00014 0.00013 0.00011 0.00007 0.00006 0.00004 0.00005 0.00007 0.00009 0.00004 0.00005 0.00007 0.00011 0.00013 0.00015 -0.00025 -0.00001 -0.00015 0.00009 0.00009 0.00005 -0.00001 -0.00005 0.00020 0.00016 -0.00007 -0.00010 -0.00028 -0.00035 -0.00033 -0.00031 -0.00038 -0.00036 -0.00027 -0.00034 -0.00032 0.00026 0.00017 0.00022 0.00011 0.00001 0.00006 -0.00009 0.00002 -0.00006 0.00006 -0.00004 -0.00002 0.00000 0.00001 0.00012 0.00010 0.00000 -0.00002 -0.00001 0.00007 0.00006 0.00004 0.00000 0.00000 0.00007 0.00002 -0.00003 0.00006 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00005 0.00004 0.00004 0.00001 0.00007 0.00014 -0.00021 -0.00005 -0.00005 0.00006 0.00010 0.00008 -0.00004 -0.00004 0.00005 -0.00006 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00010 0.00009 0.00000 -0.00003 0.00005 0.00001 -0.00002 -0.00003 0.00003 0.00005 -0.00009 -0.00008 -0.00003 0.00017 -0.00001 0.00008 -0.00006 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00013 0.00002 0.00000 0.00007 0.00003 -0.00005 0.00002 0.00001 -0.00008 0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00037 -0.00013 0.00016 0.00010 -0.00002 0.00017 0.00017 0.00012 0.00038 0.00038 0.00033 -0.00015 -0.00001 -0.00036 -0.00022 0.00006 -0.00009 0.00006 0.00008 0.00001 -0.00131 -0.00111 -0.00120 -0.00100 -0.00118 -0.00098 0.00002 0.00004 0.00005 -0.00018 -0.00016 -0.00014 -0.00005 -0.00002 -0.00001 -0.00001 -0.00007 -0.00009 -0.00001 -0.00007 -0.00009 -0.00012 -0.00018 -0.00020 0.00041 0.00017 0.00022 -0.00002 -0.00021 -0.00015 -0.00002 0.00004 -0.00026 -0.00026 0.00000 0.00000 -0.00012 -0.00010 -0.00010 -0.00012 -0.00009 -0.00009 -0.00014 -0.00011 -0.00011 -0.00090 -0.00079 -0.00087 -0.00074 -0.00064 -0.00071 0.00007 -0.00002 0.00002 -0.00008 0.00006 0.00003 0.00005 0.00003 -0.00009 -0.00007 0.00001 0.00003 0.00001 0.00001 0.00005 0.00007 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00006 -0.00013 -0.00013 0.00000 0.00009 -0.00011 -0.00002 -0.00003 0.00001 0.00006 0.00006 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00009 0.00001 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00051 -0.00051 0.00051 0.00048 0.00046 0.00039 0.00042 0.00040 -0.00030 -0.00028 -0.00029 -0.00026 -0.00027 0.00041 0.00041 -0.00002 -0.00001 0.00028 0.00031 0.00030 -0.00042 -0.00033 -0.00037 -0.00028 -0.00037 -0.00028 0.00005 0.00006 0.00006 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00004 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00006 0.00016 0.00017 0.00007 0.00007 -0.00012 -0.00010 -0.00003 -0.00001 -0.00006 -0.00010 -0.00007 -0.00010 -0.00041 -0.00044 -0.00042 -0.00043 -0.00047 -0.00045 -0.00041 -0.00045 -0.00043 -0.00063 -0.00062 -0.00065 -0.00064 -0.00063 -0.00065 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00005 0.00004 0.00003 0.00003 0.00001 0.00002 2.67229 2.78434 2.80304 2.63762 1.92657 2.49048 2.85122 2.89494 2.93347 2.93390 2.08734 2.69407 2.67362 2.67688 2.97992 2.09580 2.08619 2.84443 2.09096 2.08480 2.08776 2.09711 2.09007 2.09029 2.08759 2.08831 2.09058 2.09021 2.67096 2.07220 2.66914 2.06677 2.66620 2.06937 2.07030 2.05423 1.89369 2.16610 2.12128 1.84130 1.94329 1.94313 1.87796 1.93498 1.87699 1.88435 2.12138 2.11316 2.04865 2.02216 2.14333 2.11769 1.75838 1.94229 1.94909 1.95395 1.96326 1.89528 2.03710 2.09590 2.14821 1.86278 1.89773 1.91484 1.94303 1.96373 1.88097 1.87199 1.94651 1.91089 1.90281 1.92543 1.90612 1.94211 1.92751 1.93926 1.88064 1.88214 1.89008 1.94179 1.92833 1.94074 1.89088 1.88006 1.87982 2.13057 2.07192 2.08070 2.08921 2.11253 2.08143 2.08423 2.09812 2.10083 2.09600 2.08514 2.10205 -3.11019 0.03386 3.09472 -1.10621 1.00538 0.21629 -1.85782 2.30418 2.89065 0.81654 -1.30465 -0.14293 3.06415 -2.83161 0.37546 -0.01417 3.05979 0.15480 -1.94299 2.28705 -2.06583 1.07444 2.04838 -1.09453 -0.01314 3.12713 -1.09373 3.10164 1.00382 1.07984 -1.00797 -3.10579 3.13619 1.04837 -1.04945 -0.99511 -3.09615 1.10060 3.11441 1.01337 -1.07306 1.06256 -1.03848 -3.12492 -0.00527 3.13390 3.13760 -0.00642 -3.13775 0.00323 0.00257 -3.13963 -3.13873 0.00869 0.00545 -3.13031 -0.22347 1.84496 -2.32463 1.84216 -2.37260 -0.25901 -2.30113 -0.23270 1.88089 -0.61395 -2.72405 1.46607 2.59746 0.48736 -1.60571 0.00223 3.14097 -3.13876 -0.00001 -0.00045 -3.14064 3.13542 -0.00478 -0.00331 3.13687 3.14113 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.002046 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.482082e-09 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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 6 10 7 8 30 8 9 5 11 12 17 6 13 14 9 18 19 10 20 21 22 23 24 25 26 27 28 29 15 31 16 32 16 33 34 1.4141 1.4734 1.4833 1.3957 1.0195 1.3179 1.5088 1.5319 1.5523 1.5525 1.1046 1.4256 1.4148 1.4165 1.5769 1.109 1.104 1.5052 1.1065 1.1032 1.1048 1.1097 1.106 1.1061 1.1047 1.1051 1.1063 1.1061 1.4134 1.0966 1.4125 1.0937 1.4109 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 8 8 5 5 5 11 11 12 4 4 6 1 1 5 2 2 2 9 9 18 2 2 3 3 3 3 7 7 20 1 1 1 8 8 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 15 6 6 16 13 13 16 14 14 15 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 8 30 30 9 11 12 17 12 17 17 6 13 13 5 14 14 9 18 19 18 19 19 3 10 10 7 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 31 31 16 32 32 16 33 33 15 34 34 117.7001 108.5036 124.1155 121.5475 105.4988 111.3371 111.3393 107.6004 110.8675 107.5427 107.9617 121.5423 121.0781 117.3796 115.86 122.8051 121.3348 100.749 111.2855 111.6738 111.9536 112.4861 108.5906 116.7182 120.0863 123.0821 106.7306 108.733 109.7115 111.3284 112.5126 107.771 107.2576 111.5266 109.4877 109.0242 110.3155 109.2127 111.2724 110.4398 111.1106 107.7534 107.84 108.2935 111.2552 110.4842 111.2018 108.339 107.7196 107.7033 122.0717 118.7133 119.215 119.7026 121.0403 119.2563 119.4183 120.2132 120.3683 120.092 119.47 120.438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 6 8 8 8 30 30 30 7 7 30 30 9 9 8 8 8 11 11 12 12 17 17 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 13 13 4 4 6 6 1 1 5 5 2 2 2 18 18 18 19 19 19 2 2 2 3 3 3 5 5 31 31 6 6 32 32 13 13 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 6 6 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 5 14 8 22 23 9 18 19 9 18 19 3 10 3 10 2 10 7 20 21 6 13 6 13 6 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 14 1 14 15 31 15 31 16 32 16 32 3 20 21 3 20 21 3 20 21 1 22 23 1 22 23 16 33 16 33 15 34 15 34 14 34 14 -178.1719 1.9695 177.2855 -63.4091 57.5773 12.3701 -106.469 131.997 165.6392 46.8001 -74.7339 -8.1742 175.578 -162.2631 21.4891 -0.8111 175.3139 8.8539 -111.3431 131.0212 -118.339 61.5799 117.3851 -62.696 -0.7317 179.1871 -62.6691 177.7073 57.5112 61.8727 -57.7509 -177.947 179.6887 60.0651 -60.1309 -57.0181 -177.3963 63.0597 178.4413 58.0632 -61.4809 60.8809 -59.4972 -179.0413 -0.3111 179.5498 179.7672 -0.3719 -179.7729 0.191 0.1492 -179.8868 -179.8327 0.5034 0.3163 -179.3476 -12.7807 105.7338 -133.1674 105.5727 -135.9129 -14.8141 -131.8212 -13.3068 107.792 -35.1405 -156.0407 84.0368 148.8599 27.9597 -91.9628 0.1285 179.9645 -179.8353 0.0008 -0.0265 -179.946 179.6434 -0.2761 -0.1913 179.7274 179.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,4,5,6,8,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.2/rA:34ONN2CC3C3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2;s2s3;s3s7;s1s8;s4;s4;s5;s6;s13;s14s15;s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.200620 0.000000 3.187010 2.275745 0.000000 2.856618 4.282857 5.327457 0.000000 2.396941 4.659563 5.425409 1.493055 0.000000 1.372345 4.202637 4.521475 2.510581 1.389791 0.000000 4.369939 1.431639 2.451150 5.332864 5.915589 5.496263 0.000000 2.384548 1.361882 1.308921 4.351533 4.405227 3.592573 2.289689 0.000000 4.352120 2.295115 1.495684 5.938381 6.342827 5.660298 1.536148 2.210995 0.000000 1.417527 2.488001 2.452284 3.884943 3.455207 2.378261 3.711198 1.493505 3.665433 0.000000 3.940446 5.539584 6.341311 1.539824 2.520621 3.584216 6.400019 5.556697 6.896875 5.162847 0.000000 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0.93115 0.92157 0.77960 0.16767 -0.03217 0.24062 1.17437 0.81411 0.75392 0.52062 0.91226 0.94116 0.77364 0.02414 0.09531 0.23050 0.51826 0.22896 0.52209 0.24954 0.52194 0.25131 0.51903 0.25121 0.51859 0.24918 0.51672 0.24416 0.51749 0.28969 0.51622 0.27591 0.51557 0.27081 0.51409 0.24956 0.51638 0.27722 0.51543 0.26695 0.51598 0.26671 0.49543 0.20141 0.52114 0.23400 0.51810 0.24056 0.52103 0.24941 0.52060 0.24792 -0.1281 2.1184 -3.5043 4.0969 -89.0733 -91.0387 -99.7329 8.5652 -5.6242 2.5124 4.2083 2.2429 -6.4512 8.5652 -5.6242 2.5124 2.7060 -35.1025 0.4546 -16.6252 22.1614 -26.9388 4.8974 0.1866 -1.9111 6.4777 -3849.5438 -1362.5862 -400.6147 129.4841 2.5980 66.5263 2.6748 -17.8428 -2.7103 -931.1594 -798.6343 -320.7002 30.6929 -3.4761 18.6087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,4,5,6,8,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.2/rA:34ONN2CC3C3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2;s2s3;s3s7;s1s8;s4;s4;s5;s6;s13;s14s15;s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763939 0.000000 3.597717 2.310622 0.000000 2.844042 4.663649 6.155322 0.000000 2.406420 4.898718 5.993653 1.531928 0.000000 1.414112 4.136830 4.859502 2.581528 1.425646 0.000000 4.157999 1.483277 2.476484 5.874704 6.277291 5.559977 0.000000 2.398426 1.395729 1.317907 4.937791 4.795415 3.724478 2.337139 0.000000 4.575544 2.357809 1.508795 6.790182 6.917579 5.948498 1.576919 2.253007 0.000000 1.473400 2.513972 2.483571 4.316183 3.754470 2.471371 3.767978 1.505208 3.718186 0.000000 3.941019 5.709524 7.004105 1.552336 2.546977 3.648965 6.747966 5.918599 7.617249 5.362794 0.000000 3.923670 5.308608 7.133526 1.552525 2.547168 3.642055 6.484107 5.851029 7.602654 5.324933 2.556762 0.000000 3.694278 6.270221 7.252262 2.566345 1.414810 2.426796 7.672628 6.086829 8.261646 4.897716 3.143833 3.153571 0.000000 2.485320 5.052858 5.303676 3.887312 2.477790 1.416534 6.464138 4.349534 6.583728 2.869050 4.830195 4.830070 2.813338 0.000000 4.234662 6.921593 7.573564 3.877799 2.474481 2.821764 8.364091 6.503307 8.745549 5.125720 4.459315 4.469078 1.413417 2.446216 0.000000 3.760782 6.398044 6.710272 4.389709 2.857814 2.446296 7.830492 5.757185 7.994979 4.281245 5.155544 5.161955 2.438718 1.412453 1.410885 0.000000 2.292320 3.653676 5.239170 1.104574 2.142478 2.616791 4.798154 4.043058 5.758998 3.686519 2.159512 2.165200 3.445101 4.031281 4.616862 4.843820 0.000000 4.488465 2.150446 3.135089 5.806997 6.419588 5.875727 1.109042 3.003117 2.241494 4.349399 6.461565 6.461012 7.834157 6.912497 8.651113 8.242787 4.702569 0.000000 4.908846 2.151366 3.318992 6.471392 6.928990 6.263262 1.103969 3.173135 2.244335 4.535786 7.442500 6.854254 8.304373 7.160203 9.012341 8.501412 5.419325 1.797047 0.000000 5.302801 3.014970 2.138475 7.614995 7.666717 6.629912 2.231638 2.931146 1.106480 4.301622 8.553575 8.319392 8.978379 7.145234 9.381061 8.550464 6.605949 3.061797 2.413332 0.000000 5.267722 3.220936 2.148589 7.356510 7.558121 6.635474 2.244107 3.067491 1.103233 4.472821 8.000782 8.264667 8.908581 7.290017 9.421896 8.691458 6.309011 2.428363 2.928891 1.785097 0.000000 2.141510 3.381427 2.636948 4.857912 4.142954 2.811375 4.438370 2.137836 4.073782 1.104792 5.685798 6.044328 5.146932 2.872865 5.198095 4.222841 4.318666 4.930262 5.310697 4.687344 4.641183 0.000000 2.119759 2.998245 3.031927 4.802234 4.066202 2.740854 4.274629 2.158021 4.204184 1.109739 6.020717 5.590097 5.053752 2.794566 5.098641 4.131656 4.292684 5.032726 4.840751 4.539720 5.095073 1.805271 0.000000 4.715221 6.700822 7.962046 2.208803 2.837787 4.126652 7.801651 6.854263 8.650561 6.144912 1.106015 2.835521 2.904800 5.118423 4.189737 5.139864 3.093655 7.552955 8.475408 9.566177 9.059321 6.417412 6.708430 0.000000 4.592474 5.889948 7.352118 2.198309 3.506588 4.545793 6.753668 6.302393 7.763589 5.984817 1.106132 2.789701 4.173142 5.814767 5.526559 6.221507 2.500808 6.322034 7.385768 8.720185 8.080841 6.382609 6.689715 1.786862 0.000000 3.807918 5.657991 6.619809 2.205764 2.794021 3.589136 6.638046 5.663242 7.321846 5.099100 1.104700 3.524327 3.443032 4.672771 4.563286 5.077011 2.510575 6.315317 7.457397 8.311210 7.600992 5.226337 5.884588 1.786690 1.791923 0.000000 3.780510 4.951194 6.858283 2.208053 2.792826 3.577134 6.178922 5.547249 7.302846 5.034171 3.525897 1.105088 3.453375 4.670856 4.574142 5.084120 2.524471 6.322805 6.427014 7.900200 8.077600 5.878307 5.107475 3.855540 3.804376 4.382749 0.000000 4.575462 5.496796 7.472659 2.199160 3.507151 4.539324 6.484975 6.235437 7.745423 5.948183 2.792991 1.106287 4.182181 5.813953 5.535739 6.227073 2.504472 6.317734 6.785820 8.485635 8.339620 6.703070 6.300635 3.171906 2.568845 3.803837 1.792877 0.000000 4.702291 6.349409 8.082715 2.208129 2.840112 4.123207 7.565636 6.795467 8.638439 6.113172 2.831356 1.106084 2.918436 5.122071 4.204126 5.150594 3.097238 7.552341 7.942445 9.350182 9.303692 6.752797 6.311667 2.661588 3.161917 3.853022 1.785691 1.786473 0.000000 2.445171 1.019487 3.232291 3.811364 4.225360 3.710238 2.221648 2.115746 3.341370 2.747281 4.921012 4.334830 5.605576 4.814172 6.400555 6.064103 2.804286 2.574157 2.715557 4.009001 4.124095 3.706074 3.217985 5.895312 5.061196 5.018938 3.994200 4.487149 5.395578 0.000000 4.569886 7.003570 8.153717 2.754784 2.166752 3.421727 8.361178 6.961511 9.074017 5.869712 2.994499 3.009796 1.096557 3.909876 2.170980 3.428841 3.807658 8.429729 8.958271 9.823916 9.693457 6.157515 6.063822 2.414147 3.919616 3.505122 3.521704 3.934241 2.435233 6.244693 0.000000 2.758131 4.957756 4.795230 4.770880 3.471529 2.190986 6.291333 4.030284 6.170941 2.538221 5.733949 5.735135 3.906953 1.093684 3.431587 2.168199 4.723479 6.851351 6.989637 6.633023 6.882749 2.339827 2.292001 6.115706 6.673033 5.478960 5.480262 6.672796 6.120757 4.937180 5.003463 0.000000 5.329445 8.008852 8.647100 4.746474 3.460770 3.916796 9.454630 7.591209 9.835665 6.197501 5.163770 5.177023 2.180516 3.440742 1.095060 2.179891 5.583589 9.734138 10.089317 10.460165 10.509080 6.225871 6.122809 4.688486 6.211980 5.305306 5.320841 6.224867 4.707104 7.469373 2.499712 4.337190 0.000000 4.651682 7.189691 7.262963 5.485243 3.953343 3.436702 8.600004 6.425844 8.619845 4.921826 6.214113 6.222846 3.436588 2.172055 2.181045 1.095554 5.917051 9.079297 9.263882 9.100551 9.317179 4.727852 4.642704 6.148838 7.291378 6.081403 6.092295 7.299043 6.162315 6.950267 4.339305 2.485937 2.519514 0.000000 0.8783588 0.2790035 0.2258584 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= 192 192 192 192 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7956 LenP2D= 25910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.45D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.633444783111 -689.694364414662 -0.060919631551 -689.850515823283 -0.156151408621 -689.208153156660 0.642362666624 -689.860998709912 -0.652845553252 -689.938811237319 -0.077812527407 -689.939244190584 -0.000432953266 -689.939462077328 -0.000217886743 -689.939484715984 -0.000022638657 -689.939503659653 -0.000018943669 -689.939503740416 -0.000000080763 -689.939503967289 -0.000000226873 -689.939504054444 -0.000000087155 -689.939504103100 -0.000000048657 -689.939504104874 -0.000000001773 -689.939504104936 -0.000000000063 -689.939504104981 -0.000000000045 -689.939504105 17 6.876399475235e+02 -3.789437423419e+03 1.320264614653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04141984e-02 8.33455256e-01 -1.37870692e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 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 0.006779262 0.028319074 0.025572013 -0.019497324 0.009661119 -0.021979751 0.007193747 -0.003983646 0.002625949 0.010953751 0.019591064 0.003072640 0.001335194 0.020937194 0.001290451 -0.007571581 -0.012675140 -0.002955409 0.014974900 0.015720641 -0.004001575 -0.016629086 -0.021678613 0.015027114 0.013214092 -0.005529149 0.013607703 0.017044567 -0.017342817 -0.013998557 -0.000645749 -0.001454967 0.002858038 0.000585785 -0.000747886 -0.001735134 -0.010312782 -0.003846580 -0.001519029 -0.006655291 -0.016510439 -0.002447216 -0.013237967 0.001364855 -0.003853680 -0.003625242 -0.011042544 -0.001068757 0.004844970 -0.006101531 0.002055757 0.001995776 0.009526805 0.000580433 0.005537190 0.003142190 -0.006665277 0.005732670 -0.004235355 0.001093508 0.002967351 0.000348778 0.006075128 0.004401827 -0.006530551 -0.000491342 -0.006037106 -0.001465162 -0.007385076 -0.006910966 0.001197922 -0.001949435 0.003429106 0.005766850 0.000633376 -0.000396646 -0.002831845 0.005314413 0.002320805 -0.003294926 -0.006343646 0.003113670 0.005959281 0.001341229 -0.006430519 0.001178123 -0.002381752 -0.003682190 0.000379666 -0.001558815 -0.000630801 0.006873365 -0.000166673 0.005036084 -0.004206447 0.001775900 -0.006404932 -0.000454756 -0.001881863 -0.002792567 -0.006034574 -0.000540667 0.028319074 0.008925286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.965084269590 -689.965395391244 -0.000311121654 -689.965394653911 0.000000737333 -689.965404634482 -0.000009980571 -689.965403705221 0.000000929261 -689.965405063991 -0.000001358770 -689.965405086190 -0.000000022199 -689.965405099918 -0.000000013728 -689.965405100258 -0.000000000339 -689.965405100322 -0.000000000065 -689.965405100303 0.000000000020 -689.965405100 11 6.864607916151e+02 -3.731384839691e+03 1.291926265941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.797579 -14.012179 -13.970178 -9.965738 -9.964460 -9.964119 -9.936111 -9.919097 -9.910452 -9.906404 -9.906095 -9.905372 -9.902490 -9.899993 -9.882950 -9.881341 -0.972436 -0.896072 -0.778465 -0.776172 -0.724186 -0.709487 -0.668401 -0.662141 -0.629795 -0.611571 -0.564125 -0.562205 -0.537082 -0.514260 -0.506476 -0.478178 -0.473931 -0.435603 -0.431243 -0.421992 -0.418647 -0.394550 -0.387677 -0.379168 -0.373051 -0.365427 -0.357721 -0.341260 -0.337819 -0.337509 -0.333380 -0.328995 -0.319923 -0.306947 -0.296810 -0.291543 -0.282278 -0.275353 -0.271937 -0.220163 -0.207963 -0.193972 -0.176383 -0.037536 -0.025480 -0.013059 0.041839 0.065493 0.086251 0.091425 0.097147 0.100691 0.107862 0.107977 0.111807 0.120450 0.123490 0.135862 0.142947 0.145447 0.155591 0.161666 0.162041 0.171485 0.178356 0.184291 0.185686 0.190367 0.195395 0.197832 0.206354 0.216466 0.219794 0.229584 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15.957491 15.955904 15.954331 15.959216 15.958013 15.954511 15.954969 15.955120 15.958749 15.954548 15.955681 15.957225 15.957213 2.503582 1.795227 1.535202 2.031202 1.418076 1.571565 1.682489 1.594814 1.674410 1.348200 1.438656 1.494850 1.608611 1.544669 1.419540 1.460339 1.383704 1.103255 1.206264 1.077177 1.353332 1.231015 1.259441 1.073316 1.424302 1.134913 1.550484 1.403853 1.033892 1.160559 1.352050 1.155190 1.350752 1.706179 1.283650 1.304613 1.377694 1.480617 1.618349 1.196828 1.863251 1.654866 1.726002 1.414190 1.582814 1.918762 1.751902 1.644105 1.282992 1.193931 1.586862 1.208642 1.257213 1.246956 1.314493 1.114095 1.156143 1.168282 1.110428 1.176112 1.263696 1.219937 1.657444 1.695877 1.782740 1.257013 1.500216 1.106476 1.084479 1.217471 1.259197 1.547999 1.284350 1.410474 1.167356 1.496674 1.421258 1.191625 1.252835 1.395399 1.189410 1.240625 1.431437 1.923514 1.287862 1.562786 1.463424 2.052548 1.519216 1.236424 1.365496 1.512564 1.382443 2.206244 1.800416 2.100579 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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 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 -18.79758 -14.01218 -13.97018 -9.96574 -9.96446 -9.96412 -9.93611 -9.91910 -9.91045 -9.90640 -9.90610 -9.90537 -9.90249 -9.89999 -9.88295 -9.88134 -0.97244 -0.89607 -0.77846 -0.77617 -0.72419 -0.70949 -0.66840 -0.66214 -0.62980 -0.61157 -0.56412 -0.56220 -0.53708 -0.51426 -0.50648 -0.47818 -0.47393 -0.43560 -0.43124 -0.42199 -0.41865 -0.39455 -0.38768 -0.37917 -0.37305 -0.36543 -0.35772 -0.34126 -0.33782 -0.33751 -0.33338 -0.32899 -0.31992 -0.30695 -0.29681 -0.29154 -0.28228 -0.27535 -0.27194 -0.22016 -0.20796 -0.19397 -0.17638 -0.03754 -0.02548 -0.01306 0.04184 0.06549 0.08625 0.09142 0.09715 0.10069 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6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13231 0.85939 0.93991 0.91099 0.98192 1.13559 1.31625 0.21013 0.34849 0.47222 1.15917 0.83118 0.82451 0.72024 0.95086 0.98213 1.16971 0.14907 0.19123 0.44659 1.15989 0.83024 0.88924 0.77783 0.87384 1.05311 0.95167 -0.03357 0.32530 0.28961 1.17430 0.81410 0.72086 0.60713 0.92748 0.84431 0.85188 0.19755 0.05449 0.02680 1.17438 0.81391 0.75155 0.42809 0.90998 0.89729 0.78083 -0.19233 -0.16292 0.21945 1.17445 0.81384 0.77060 0.36180 0.75197 0.95749 0.82086 -0.02058 -0.02547 0.20676 1.17436 0.81426 0.73427 0.62047 0.76939 0.91516 0.93476 0.06945 0.14349 0.20506 1.17447 0.81396 0.78229 0.29526 0.91712 0.82860 0.79065 -0.06357 0.09877 0.17488 1.17437 0.81419 0.73713 0.64865 0.86857 0.82018 0.93508 0.12874 0.11802 0.23319 1.17436 0.81410 0.74599 0.64663 0.80705 0.81726 0.98581 0.05651 0.10237 0.19728 1.17428 0.81432 0.72670 0.69060 0.91086 0.90573 0.88016 0.21045 0.21449 0.16558 1.17428 0.81432 0.72664 0.69028 0.91520 0.89835 0.88259 0.22417 0.20234 0.16818 1.17438 0.81401 0.75206 0.54317 0.92099 0.93137 0.76263 0.08771 0.14490 0.24929 1.17431 0.81410 0.74668 0.53225 0.92939 0.91004 0.80070 0.03451 0.12257 0.28602 1.17438 0.81415 0.75107 0.53223 0.93464 0.90851 0.77207 0.14979 -0.02100 0.25224 1.17441 0.81411 0.75271 0.54529 0.90957 0.93697 0.75821 0.01192 0.10349 0.24365 0.51639 0.24922 0.51522 0.26438 0.51578 0.25685 0.51402 0.25920 0.51475 0.25407 0.50910 0.24507 0.50912 0.26166 0.51179 0.27975 0.51120 0.27835 0.51066 0.25894 0.51094 0.26372 0.51116 0.27792 0.51166 0.27748 0.48954 0.19721 0.51695 0.25196 0.51716 0.23274 0.51616 0.25858 0.51606 0.25771 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 O N N 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 -0.307213 -0.424689 -0.117164 -0.218899 0.379772 0.188268 -0.380672 0.187567 -0.478109 -0.347359 -0.693165 -0.696357 -0.380507 -0.350559 -0.268085 -0.250329 0.234392 0.220392 0.227366 0.226779 0.231177 0.245827 0.229213 0.208454 0.210447 0.230398 0.225339 0.210923 0.210865 0.313251 0.231085 0.250099 0.225262 0.226231 0.00000 -8.02312266e-02 7.93104680e-01 -4.70941948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2039 2.0159 -1.1970 2.3533 -88.9777 -92.3019 -100.8958 9.7491 -3.4402 2.3904 5.0808 1.7566 -6.8374 9.7491 -3.4402 2.3904 -2.7081 -27.5026 24.2551 -28.0963 29.0261 -8.3528 3.7880 -5.1581 -0.2456 6.6130 -4272.7469 -1548.8948 -343.9403 343.7384 -66.8409 282.1132 15.2443 -48.5285 -4.3783 -1087.1193 -888.4558 -337.1248 36.7356 -30.8357 71.4448 0 -689.9654051 6.259E-9 1.062E-5 3.7774379,1.3059893,-5.0834273,7.2482394,-2.557679,1.7772318 C01 [X(C13H18N2O1)] -0.0802312 0.7931047 -0.4709419 @ -0.000049242 0.000028970 -0.000008301 -0.000001256 0.000002401 0.000001938 -0.000005368 -0.000027744 0.000010541 -0.000002201 -0.000007471 0.000016400 -0.000021940 0.000009737 -0.000008942 0.000043656 0.000002956 0.000013582 0.000006468 -0.000008240 -0.000000832 -0.000006833 0.000017019 -0.000006489 0.000011965 0.000018002 -0.000003037 0.000030559 -0.000029248 0.000004740 0.000000253 0.000004223 0.000001314 0.000003361 0.000008524 -0.000010883 -0.000005309 -0.000011531 -0.000001884 -0.000015939 0.000000267 -0.000001049 -0.000003089 -0.000002291 0.000001985 -0.000000219 -0.000000687 -0.000001407 0.000009863 -0.000001113 -0.000000177 -0.000002544 -0.000000196 0.000001496 -0.000000469 0.000002491 -0.000001492 -0.000004439 -0.000003374 -0.000003005 -0.000001945 -0.000003123 -0.000000656 0.000000960 -0.000000806 -0.000000390 -0.000006597 0.000004734 -0.000001073 -0.000003633 0.000004442 -0.000004827 0.000001994 -0.000001438 0.000002435 0.000000755 0.000000031 0.000002548 0.000000531 -0.000003015 -0.000000671 -0.000000062 -0.000003271 0.000000284 0.000013720 0.000003733 -0.000000379 -0.000001780 0.000000419 -0.000006210 0.000004036 -0.000004969 0.000007208 0.000004010 -0.000000703 -0.000003713 -0.000001130 0.000002367 0.000000974 0.000001864 -0.000001096 -0.000000026 200.1518999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,4,5,6,8,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.2/rA:34ONN2CC3C3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2;s2s3;s3s7;s1s8;s4;s4;s5;s6;s13;s14s15;s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000071899 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,4,5,6,8,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.2/rA:34ONN2CC3C3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2;s2s3;s3s7;s1s8;s4;s4;s5;s6;s13;s14s15;s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5248.inp" -scrdir="/scratch/" chk=000071899-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071899 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000199 0.000047 0.109227 0.029621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.623154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.0323976221 196 456 196 59 59 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 34 34 34 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 0 200.1518999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,4,5,6,8,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.2/rA:34ONN2CC3C3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2;s2s3;s3s7;s1s8;s4;s4;s5;s6;s13;s14s15;s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763940 0.000000 3.597717 2.310622 0.000000 2.844042 4.663650 6.155322 0.000000 2.406419 4.898718 5.993652 1.531928 0.000000 1.414112 4.136830 4.859502 2.581528 1.425646 0.000000 4.157999 1.483276 2.476483 5.874704 6.277291 5.559977 0.000000 2.398426 1.395729 1.317907 4.937791 4.795415 3.724477 2.337139 0.000000 4.575544 2.357809 1.508794 6.790183 6.917578 5.948498 1.576918 2.253007 0.000000 1.473400 2.513972 2.483571 4.316183 3.754469 2.471371 3.767978 1.505208 3.718187 0.000000 3.941019 5.709525 7.004105 1.552336 2.546977 3.648965 6.747966 5.918599 7.617249 5.362793 0.000000 3.923670 5.308608 7.133525 1.552525 2.547168 3.642055 6.484107 5.851029 7.602654 5.324932 2.556762 0.000000 3.694278 6.270221 7.252261 2.566344 1.414810 2.426795 7.672628 6.086829 8.261646 4.897715 3.143833 3.153571 0.000000 2.485320 5.052859 5.303676 3.887312 2.477790 1.416535 6.464138 4.349534 6.583728 2.869050 4.830195 4.830070 2.813337 0.000000 4.234661 6.921593 7.573563 3.877799 2.474481 2.821763 8.364091 6.503306 8.745549 5.125719 4.459314 4.469078 1.413417 2.446215 0.000000 3.760782 6.398045 6.710271 4.389710 2.857814 2.446297 7.830492 5.757185 7.994979 4.281244 5.155544 5.161955 2.438718 1.412453 1.410885 0.000000 2.292319 3.653677 5.239170 1.104574 2.142477 2.616791 4.798155 4.043058 5.758999 3.686519 2.159511 2.165199 3.445101 4.031281 4.616861 4.843820 0.000000 4.488465 2.150446 3.135089 5.806998 6.419588 5.875727 1.109043 3.003118 2.241494 4.349400 6.461565 6.461012 7.834158 6.912498 8.651113 8.242788 4.702570 0.000000 4.908847 2.151367 3.318992 6.471393 6.928990 6.263263 1.103970 3.173135 2.244336 4.535786 7.442501 6.854254 8.304373 7.160204 9.012341 8.501413 5.419326 1.797047 0.000000 5.302802 3.014970 2.138475 7.614996 7.666717 6.629912 2.231638 2.931147 1.106481 4.301622 8.553575 8.319392 8.978379 7.145235 9.381061 8.550464 6.605949 3.061797 2.413332 0.000000 5.267722 3.220936 2.148589 7.356511 7.558121 6.635474 2.244107 3.067492 1.103233 4.472821 8.000782 8.264667 8.908581 7.290017 9.421896 8.691458 6.309011 2.428364 2.928892 1.785098 0.000000 2.141510 3.381428 2.636948 4.857912 4.142954 2.811375 4.438370 2.137836 4.073782 1.104792 5.685798 6.044328 5.146932 2.872865 5.198095 4.222840 4.318666 4.930263 5.310698 4.687345 4.641183 0.000000 2.119759 2.998246 3.031927 4.802234 4.066202 2.740855 4.274629 2.158021 4.204184 1.109740 6.020717 5.590097 5.053752 2.794566 5.098641 4.131656 4.292684 5.032726 4.840751 4.539720 5.095073 1.805271 0.000000 4.715221 6.700822 7.962046 2.208803 2.837788 4.126652 7.801651 6.854263 8.650560 6.144912 1.106014 2.835521 2.904801 5.118424 4.189737 5.139865 3.093654 7.552955 8.475408 9.566177 9.059321 6.417412 6.708431 0.000000 4.592474 5.889948 7.352118 2.198310 3.506588 4.545793 6.753669 6.302393 7.763589 5.984817 1.106132 2.789700 4.173143 5.814768 5.526559 6.221508 2.500809 6.322034 7.385768 8.720185 8.080841 6.382609 6.689716 1.786862 0.000000 3.807918 5.657991 6.619809 2.205764 2.794021 3.589136 6.638046 5.663242 7.321846 5.099100 1.104701 3.524327 3.443033 4.672771 4.563286 5.077011 2.510575 6.315317 7.457398 8.311211 7.600993 5.226337 5.884589 1.786689 1.791924 0.000000 3.780509 4.951195 6.858283 2.208054 2.792826 3.577135 6.178922 5.547249 7.302846 5.034171 3.525897 1.105089 3.453376 4.670856 4.574143 5.084121 2.524471 6.322805 6.427014 7.900200 8.077600 5.878307 5.107476 3.855540 3.804376 4.382750 0.000000 4.575461 5.496797 7.472659 2.199160 3.507151 4.539325 6.484976 6.235438 7.745424 5.948184 2.792991 1.106287 4.182181 5.813953 5.535739 6.227074 2.504473 6.317735 6.785821 8.485635 8.339621 6.703071 6.300635 3.171906 2.568845 3.803838 1.792878 0.000000 4.702290 6.349409 8.082715 2.208128 2.840112 4.123207 7.565636 6.795467 8.638439 6.113171 2.831356 1.106084 2.918436 5.122071 4.204126 5.150594 3.097238 7.552341 7.942445 9.350182 9.303692 6.752797 6.311667 2.661589 3.161918 3.853022 1.785690 1.786472 0.000000 2.445171 1.019488 3.232290 3.811364 4.225359 3.710238 2.221648 2.115746 3.341370 2.747281 4.921012 4.334829 5.605576 4.814171 6.400554 6.064103 2.804286 2.574158 2.715558 4.009002 4.124096 3.706074 3.217985 5.895311 5.061196 5.018938 3.994199 4.487150 5.395577 0.000000 4.569885 7.003570 8.153716 2.754783 2.166752 3.421727 8.361177 6.961510 9.074017 5.869712 2.994498 3.009796 1.096557 3.909876 2.170980 3.428842 3.807657 8.429729 8.958271 9.823916 9.693457 6.157514 6.063822 2.414148 3.919616 3.505122 3.521704 3.934241 2.435232 6.244692 0.000000 2.758131 4.957756 4.795230 4.770880 3.471530 2.190986 6.291332 4.030283 6.170941 2.538221 5.733949 5.735135 3.906952 1.093684 3.431587 2.168200 4.723479 6.851351 6.989638 6.633023 6.882749 2.339827 2.292001 6.115706 6.673033 5.478960 5.480262 6.672797 6.120757 4.937180 5.003464 0.000000 5.329444 8.008852 8.647099 4.746473 3.460770 3.916796 9.454630 7.591209 9.835665 6.197500 5.163770 5.177022 2.180515 3.440742 1.095060 2.179891 5.583588 9.734138 10.089317 10.460165 10.509080 6.225871 6.122809 4.688486 6.211980 5.305306 5.320841 6.224867 4.707103 7.469373 2.499712 4.337190 0.000000 4.651682 7.189691 7.262963 5.485243 3.953343 3.436701 8.600003 6.425844 8.619845 4.921825 6.214113 6.222846 3.436588 2.172054 2.181045 1.095554 5.917050 9.079298 9.263882 9.100551 9.317179 4.727852 4.642704 6.148839 7.291378 6.081404 6.092295 7.299043 6.162315 6.950266 4.339306 2.485936 2.519514 0.000000 C13H18N2O 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 0 200.1518999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,4,5,6,8,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.2/rA:34ONN2CC3C3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2;s2s3;s3s7;s1s8;s4;s4;s5;s6;s13;s14s15;s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8783587 0.2790035 0.2258585 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= 8778 NPrTT= 44346 LenC2= 7956 LenP2D= 25910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.45D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.682425682020 -689.726273014938 -0.043847332918 -689.874031903413 -0.147758888474 -689.320647017596 0.553384885817 -689.905306385320 -0.584659367724 -689.964803549953 -0.059497164634 -689.965189194543 -0.000385644589 -689.965272748926 -0.000083554383 -689.965287165363 -0.000014416437 -689.965469607019 -0.000182441657 -689.965469330515 0.000000276505 -689.965469822334 -0.000000491819 -689.965469901318 -0.000000078985 -689.965469922534 -0.000000021216 -689.965469924068 -0.000000001533 -689.965469924107 -0.000000000039 -689.965469924131 -0.000000000024 -689.965469924 17 6.864605344989e+02 -3.731384444470e+03 1.291926042425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 4160749568 MDV= 3974242160 LenX= 3974242160 LenY= 3974203303 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203053. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 2.97D+02 9.77D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 9.82D+01 2.29D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 3.57D-01 5.49D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.00D-04 8.49D-04. 57 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.12D-08 9.43D-06. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 9.45D-13 6.31D-08. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 4.01D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.101 5.274 168.429 5.929 -2.712 99.044 332.552 -3.542 308.548 20.737 -13.266 162.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1430.500S Thu Jun 8 06:44:12 2017 -18.79759 -14.01218 -13.97017 -9.96574 -9.96448 -9.96411 -9.93611 -9.91909 -9.91046 -9.90642 -9.90611 -9.90537 -9.90250 -9.90000 -9.88295 -9.88134 -0.97244 -0.89607 -0.77848 -0.77617 -0.72419 -0.70949 -0.66841 -0.66214 -0.62980 -0.61157 -0.56413 -0.56220 -0.53709 -0.51426 -0.50648 -0.47819 -0.47393 -0.43561 -0.43125 -0.42199 -0.41865 -0.39455 -0.38768 -0.37917 -0.37305 -0.36543 -0.35772 -0.34126 -0.33782 -0.33751 -0.33338 -0.32900 -0.31993 -0.30695 -0.29681 -0.29154 -0.28228 -0.27536 -0.27194 -0.22017 -0.20796 -0.19398 -0.17638 -0.03754 -0.02549 -0.01305 0.04183 0.06550 0.08626 0.09142 0.09714 0.10069 0.10786 0.10798 0.11180 0.12044 0.12349 0.13586 0.14294 0.14544 0.15559 0.16166 0.16204 0.17148 0.17836 0.18429 0.18569 0.19037 0.19539 0.19783 0.20637 0.21646 0.21979 0.22958 0.23806 0.24373 0.25055 0.25570 0.26154 0.26672 0.26871 0.27656 0.28031 0.29362 0.30143 0.31377 0.32820 0.32947 0.33351 0.33604 0.34872 0.35506 0.36403 0.36619 0.37565 0.37923 0.38186 0.39153 0.39500 0.40615 0.41366 0.41791 0.43016 0.43437 0.43745 0.45588 0.45728 0.46776 0.47680 0.48167 0.50424 0.51607 0.53235 0.56196 0.57584 0.58062 0.58406 0.60572 0.61944 0.63029 0.64851 0.66082 0.68002 0.69190 0.72970 0.75325 0.78117 0.82876 0.86356 0.87491 0.89038 0.89965 0.92566 0.93228 0.93353 0.94173 0.95332 0.95778 0.99669 1.01266 1.03855 1.04444 1.05804 1.06540 1.09185 1.10912 1.12206 1.12964 1.14243 1.14727 1.17555 1.17747 1.21382 1.23829 1.25143 1.25520 1.29100 1.31155 1.32915 1.36986 1.41644 1.50255 1.52089 1.80174 22.31024 22.45311 22.52048 22.53643 22.57874 22.58807 22.61227 22.62667 22.63334 22.67000 22.68723 22.71429 22.78988 31.47887 31.57170 41.56073 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 O N N 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 -0.307143 -0.424780 -0.117213 -0.218910 0.379744 0.188012 -0.380605 0.187691 -0.478061 -0.347398 -0.693116 -0.696367 -0.380469 -0.350511 -0.268029 -0.250268 0.234398 0.220384 0.227362 0.226761 0.231157 0.245827 0.229231 0.208436 0.210433 0.230386 0.225339 0.210935 0.210856 0.313231 0.231082 0.250109 0.225254 0.226242 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 O N N C C C C C C C C C C C C C -0.307143 -0.111549 -0.117213 0.015488 0.379744 0.188012 0.067140 0.187691 -0.020143 0.127659 -0.043860 -0.049237 -0.149387 -0.100402 -0.042775 -0.024026 0.00000 -1.86061314e-01 7.69542499e-01 -4.80020161e-01 2.00101462e+02 5.27402963e+00 1.68428820e+02 5.92940599e+00 -2.71150205e+00 9.90442447e+01 -0.0006 0.0005 0.0005 5.4072 7.7243 10.9227 23.3958 38.9131 40.4406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0942 38.6235 40.4373 59.6199 109.0773 114.9441 138.7716 162.4275 198.8741 203.7034 222.7383 241.0887 268.2057 275.7917 332.1840 342.9646 423.8497 484.7350 493.3029 506.6686 550.3805 562.5173 581.3075 599.0054 695.3300 719.0717 743.8427 748.2574 756.3884 805.6266 832.0015 852.7726 889.8592 898.4095 918.9529 931.7445 935.6140 953.8357 965.3664 974.4359 988.1330 1016.8897 1035.7287 1045.6482 1073.0733 1080.0968 1082.8370 1115.1916 1160.0276 1164.5016 1175.7245 1189.9508 1198.0151 1208.5012 1226.7119 1251.3721 1277.0191 1283.3464 1307.0521 1321.0601 1323.4349 1360.5548 1376.4094 1391.0961 1397.6311 1438.1203 1450.8894 1462.6837 1466.0101 1468.4261 1468.6307 1478.7429 1481.1753 1492.0384 1503.6187 1594.9178 1606.0943 1609.2869 2965.9133 2966.5998 2972.8229 2975.4338 2998.7574 3025.8393 3042.5285 3055.9500 3064.8584 3068.4692 3073.6294 3076.0810 3082.2741 3122.1291 3135.2751 3155.2790 3169.9082 3587.2377 2.6687 3.7772 4.4809 3.9727 3.4963 3.4312 2.2136 3.3987 4.2653 1.4137 2.0005 1.1789 2.7233 2.5491 3.5705 3.4966 3.0807 3.0151 1.2485 4.4653 3.4833 3.5645 4.3587 4.0281 3.9739 3.4947 3.8957 3.1920 1.3430 5.5899 1.5056 1.4556 2.5969 4.3703 1.1878 3.6736 1.4642 1.4351 4.3320 1.3274 3.3275 2.2612 2.1070 2.9122 1.5589 1.6981 2.6734 2.6949 1.7618 1.1367 1.0869 1.8323 1.1265 1.1428 2.5632 1.3557 1.5165 1.6733 1.4127 1.3180 1.6396 1.4311 1.1941 2.2649 1.5744 2.2177 2.3443 1.2035 1.0443 1.0519 1.1150 1.0570 1.3529 1.4640 1.1920 6.8503 6.3819 7.1402 1.0641 1.0628 1.0348 1.0353 1.0665 1.0850 1.0961 1.0998 1.0999 1.1035 1.0988 1.1000 1.0991 1.0863 1.0889 1.0941 1.0984 1.0792 0.0008 0.0033 0.0043 0.0083 0.0245 0.0267 0.0251 0.0528 0.0994 0.0346 0.0585 0.0404 0.1154 0.1142 0.2321 0.2423 0.3261 0.4174 0.1790 0.6754 0.6217 0.6645 0.8678 0.8516 1.1320 1.0647 1.2700 1.0530 0.4527 2.1376 0.6141 0.6237 1.2116 2.0783 0.5910 1.8790 0.7552 0.7693 2.3786 0.7426 1.9143 1.3776 1.3317 1.8760 1.0576 1.1672 1.8469 1.9747 1.3968 0.9082 0.8852 1.5286 0.9526 0.9834 2.2725 1.2508 1.4571 1.6237 1.4219 1.3552 1.6920 1.5609 1.3329 2.5824 1.8120 2.7023 2.9076 1.5171 1.3224 1.3364 1.4170 1.3618 1.7488 1.9202 1.5878 10.2668 9.6993 10.8950 5.5150 5.5111 5.3881 5.4002 5.6504 5.8527 5.9781 6.0513 6.0873 6.1218 6.1163 6.1326 6.1524 6.2387 6.3066 6.4176 6.5031 8.1823 0.0443 3.2435 0.6374 0.9075 1.0880 3.7269 1.3366 8.4346 0.6589 0.2377 0.7454 0.3567 15.7910 0.3121 3.9798 2.8276 3.2738 19.4171 122.0604 9.1467 1.6773 2.1464 4.1498 1.7352 2.1410 2.4973 6.5774 3.4733 94.7890 16.4858 5.0052 0.1631 0.9960 3.2083 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