Gaussian 09 GINC-KIMIK2020 CBGUSER 000134774 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.11499999999984 0 1 AuxInfo=1/0/N:16,14,19,13,15,21,12,17,18,20,11,10,1,2,8,9,3,4,5,6,7/CRV:6.3,9.3,10.3,16.1,19.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s1s12;s10;s2s14;s11s13;s3s15;s4s5s12;s11;s6s7s17;s8s9s19;s12;s13;s14;s14;s10;s15;s16;s16;s17;s11;s1;s19;s19;s2;s3;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1563.inp" -scrdir="/scratch/" chk=000134774.chk nprocshared=4 mem=7GB #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 000134774 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 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 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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 19 13 32 15 35 17 36 18 37 18 20 38 20 21 39 21 12 14 26 16 19 31 13 18 22 16 23 15 24 25 17 27 28 29 20 30 21 33 34 1.4298 0.9725 1.4292 0.9724 1.4214 0.9726 1.3598 0.9809 1.2242 1.3578 0.9809 1.224 1.3573 0.981 1.2246 1.4642 1.4539 1.0201 1.4616 1.4548 1.0201 1.5414 1.5207 1.0986 1.5345 1.0977 1.5339 1.0981 1.0971 1.5354 1.0967 1.0959 1.0956 1.5172 1.0948 1.5036 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 17 18 20 21 12 12 14 16 16 19 10 10 10 13 13 18 1 1 1 12 12 16 10 10 10 15 15 24 2 2 2 14 14 17 11 11 11 13 13 28 3 3 3 15 15 20 4 4 5 11 11 11 21 21 33 6 6 7 8 8 9 1 2 3 4 6 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 32 35 36 37 38 39 14 26 26 19 31 31 13 18 22 18 22 22 12 16 23 16 23 23 15 24 25 24 25 25 14 17 27 17 27 27 13 28 29 28 29 29 15 20 30 20 30 30 5 12 12 21 33 34 33 34 34 7 17 17 9 19 19 107.3314 107.4797 107.8667 111.8366 111.8899 111.9009 110.6716 109.4658 108.8309 110.7666 109.2167 109.7484 112.635 107.5157 110.2756 110.5677 107.6916 108.0765 108.8335 109.5713 106.9935 112.4154 108.9421 109.9296 110.9464 110.5376 111.7049 108.0096 109.6177 105.837 109.1934 108.2788 107.3021 111.4198 110.3465 110.1824 110.8696 109.8967 107.4633 110.3074 109.6991 108.531 109.5853 108.1341 107.4446 111.8688 112.141 107.4845 122.6081 111.8921 125.4983 108.6574 110.6277 111.0123 107.9844 108.29 110.1746 122.9701 112.2801 124.7423 123.2095 112.945 123.8167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 35 35 35 36 36 36 37 37 38 38 39 39 14 14 14 26 26 26 12 12 12 26 26 26 19 19 19 31 31 31 16 16 16 31 31 31 10 10 10 18 18 18 22 22 22 10 10 13 13 22 22 1 1 1 12 12 12 23 23 23 10 10 10 24 24 24 25 25 25 2 2 2 14 14 14 27 27 27 3 3 15 15 30 30 11 11 33 33 34 34 1 1 1 2 2 2 3 3 3 4 4 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 15 15 15 17 17 17 18 18 20 20 21 21 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 12 16 23 14 17 27 15 20 30 5 12 7 17 9 19 13 18 22 13 18 22 15 24 25 15 24 25 13 28 29 13 28 29 21 33 34 21 33 34 1 16 23 1 16 23 1 16 23 4 5 4 5 4 5 11 28 29 11 28 29 11 28 29 2 17 27 2 17 27 2 17 27 3 20 30 3 20 30 3 20 30 6 7 6 7 6 7 8 9 8 9 8 9 -179.3279 -56.0395 63.0996 -59.2872 179.2312 60.3198 -53.7907 68.3869 -175.8719 0.1428 179.7142 0.3252 179.3744 0.7138 178.8252 158.3713 -79.5735 38.0368 38.4203 160.4755 -81.9141 -178.2346 -58.4375 59.1293 -57.9039 61.8931 179.4599 -179.0755 58.7167 -59.1998 59.9361 -62.2717 179.8118 179.8676 61.4882 -61.1511 -59.4591 -177.8386 59.5222 -176.1586 62.2711 -59.829 63.5268 -58.0435 179.8564 -54.3488 -175.9192 61.9808 146.3585 -34.085 -90.3109 89.2456 27.3288 -153.1147 59.0134 -179.0186 -59.5175 -179.8379 -57.87 61.6312 -58.2995 63.6685 -176.8303 -179.9059 -60.3481 62.3864 58.7989 178.3568 -58.9088 -56.0686 63.4893 -173.7763 62.5985 -57.3204 -178.1729 -57.5004 -177.4193 61.7282 179.6711 59.7521 -61.1004 177.4146 -3.5561 -61.8195 117.2097 61.6995 -119.2713 -178.2593 -0.1612 -58.2234 119.8748 61.0638 -120.8381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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= 13203 NPrTT= 67656 LenC2= 10799 LenP2D= 33756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.89D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00287 0.00412 0.00479 0.00514 0.00539 0.00582 0.00785 0.00932 0.00961 0.00988 0.01263 0.01486 0.01615 0.02011 0.02233 0.02257 0.02603 0.02728 0.03655 0.03961 0.04003 0.04347 0.04526 0.04761 0.04902 0.04991 0.05198 0.05370 0.05391 0.05547 0.05640 0.05783 0.05827 0.06485 0.06785 0.06972 0.07334 0.07827 0.08009 0.08797 0.09229 0.09693 0.12175 0.12854 0.13021 0.13291 0.13524 0.15475 0.16004 0.16012 0.16214 0.16347 0.16603 0.17201 0.17691 0.18070 0.18261 0.19257 0.20529 0.21974 0.22107 0.22405 0.23107 0.23777 0.24103 0.24429 0.24873 0.25142 0.25508 0.25833 0.26401 0.28384 0.29011 0.29817 0.30613 0.31264 0.32255 0.33134 0.33642 0.33792 0.33864 0.34020 0.34054 0.34132 0.34205 0.34229 0.34309 0.34888 0.36690 0.37127 0.37326 0.37874 0.40622 0.42374 0.42873 0.44253 0.44453 0.45558 0.48167 0.51034 0.51211 0.51268 0.51910 0.52731 0.52876 0.53338 0.54104 0.91580 0.93173 0.93784 RFO step: Lambda=-1.42432790D-07. 1 2 3 0.00212224 0.00000270 0.00000000 0.00000131 0.00000056 0.00000056 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 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 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 2.75192 1.91086 2.78645 1.86965 2.74780 1.87642 2.62837 1.88279 2.36574 2.64431 1.88098 2.35672 2.63421 1.88156 2.36379 2.79834 2.78309 1.93401 2.80479 2.77998 1.94701 2.91978 2.90947 2.09932 2.94398 2.11379 2.92657 2.10653 2.08664 2.92699 2.09708 2.09893 2.08254 2.89036 2.08355 2.86929 2.08738 2.11049 1.79250 1.91757 1.87594 1.90818 1.90860 1.91588 2.06645 1.97874 2.00411 2.01799 1.99944 1.93939 1.92679 1.87882 1.96698 1.97101 1.86164 1.85919 1.86869 1.89698 1.91452 2.02111 1.86102 1.89976 1.94493 1.95310 1.91415 1.89025 1.88685 1.87193 1.94006 1.82646 1.93567 1.95124 1.91490 1.89375 1.87318 1.97983 1.89563 1.93793 1.89102 1.88422 1.95412 1.92064 1.86255 1.92169 1.88822 1.91526 2.13539 1.92119 2.22311 1.92037 1.93702 1.98084 1.91046 1.85754 1.85438 2.14700 1.93988 2.19626 2.14845 1.94240 2.19188 -2.68156 -0.48650 1.58872 -0.93159 -3.04072 1.20379 -1.29605 0.84716 2.92420 0.17084 -2.88706 -0.01167 3.11995 0.01441 -3.09610 2.90115 -1.22347 0.82151 0.47673 2.63529 -1.60291 2.27350 -1.89027 0.18489 -1.59526 0.52416 2.59931 -2.62846 1.50750 -0.58754 1.36510 -0.78213 -2.87718 -2.87416 1.29183 -0.79504 -0.55642 -2.67362 1.52269 -3.11252 1.05216 -1.06417 1.06641 -1.05210 3.11476 -0.97002 -3.08853 1.07833 1.76041 -1.29219 -2.39136 0.83922 -0.35349 2.87709 0.73123 2.90408 -1.31270 2.83451 -1.27582 0.79058 -1.35325 0.81961 2.88601 3.07193 -1.17724 0.92458 0.91636 2.95037 -1.23100 -1.10654 0.92747 3.02929 1.07260 -1.07001 3.12020 -1.02911 3.11147 1.01849 3.13996 0.99735 -1.09563 2.96911 -0.18280 -1.15191 1.97937 0.92461 -2.22730 -2.86921 0.30441 -0.73620 2.43741 1.26098 -1.84859 0.00003 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00006 0.00003 0.00000 -0.00001 0.00007 0.00000 -0.00006 -0.00002 -0.00006 0.00002 -0.00005 -0.00005 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00006 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00008 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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-0.00027 -0.00046 -0.00045 -0.00029 -0.00001 -0.00014 -0.00008 -0.00005 -0.00018 -0.00011 -0.00013 -0.00026 -0.00020 -0.00004 -0.00022 0.00006 -0.00012 -0.00007 -0.00025 -0.00200 -0.00183 -0.00214 -0.00197 -0.00234 -0.00217 2.75186 1.91081 2.78655 1.86964 2.74772 1.87639 2.62860 1.88276 2.36561 2.64448 1.88098 2.35669 2.63449 1.88154 2.36364 2.79848 2.78306 1.93404 2.80468 2.77976 1.94694 2.91954 2.90935 2.09936 2.94389 2.11385 2.92649 2.10656 2.08659 2.92704 2.09707 2.09898 2.08253 2.89034 2.08355 2.86928 2.08744 2.11048 1.79284 1.91750 1.87593 1.90813 1.90852 1.91576 2.06676 1.97861 2.00405 2.01813 1.99948 1.93973 1.92674 1.87842 1.96704 1.97138 1.86160 1.85927 1.86861 1.89698 1.91465 2.02143 1.86097 1.89944 1.94475 1.95306 1.91426 1.89029 1.88698 1.87187 1.94007 1.82641 1.93555 1.95135 1.91486 1.89385 1.87298 1.97995 1.89563 1.93798 1.89101 1.88426 1.95416 1.92072 1.86254 1.92168 1.88812 1.91526 2.13542 1.92082 2.22343 1.92046 1.93697 1.98106 1.91027 1.85757 1.85427 2.14691 1.93988 2.19635 2.14844 1.94218 2.19210 -2.68262 -0.48722 1.58770 -0.93244 -3.04168 1.20280 -1.29572 0.84756 2.92465 0.17201 -2.88570 -0.01159 3.11986 0.01399 -3.09636 2.90123 -1.22322 0.82163 0.47670 2.63544 -1.60290 2.27389 -1.88998 0.18515 -1.59479 0.52452 2.59966 -2.62913 1.50683 -0.58834 1.36372 -0.78350 -2.87867 -2.87453 1.29168 -0.79517 -0.55625 -2.67323 1.52311 -3.11240 1.05212 -1.06397 1.06682 -1.05184 3.11525 -0.96988 -3.08854 1.07855 1.75780 -1.29459 -2.39407 0.83673 -0.35599 2.87481 0.73294 2.90584 -1.31088 2.83635 -1.27394 0.79253 -1.35150 0.82139 2.88786 3.07136 -1.17781 0.92417 0.91591 2.94994 -1.23127 -1.10701 0.92702 3.02900 1.07259 -1.07015 3.12013 -1.02915 3.11129 1.01838 3.13983 0.99709 -1.09582 2.96907 -0.18302 -1.15185 1.97925 0.92454 -2.22755 -2.87121 0.30257 -0.73834 2.43544 1.25864 -1.85076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.009902 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.273796e-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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 19 13 32 15 35 17 36 18 37 18 20 38 20 21 39 21 12 14 26 16 19 31 13 18 22 16 23 15 24 25 17 27 28 29 20 30 21 33 34 1.4563 1.0112 1.4745 0.9894 1.4541 0.993 1.3909 0.9963 1.2519 1.3993 0.9954 1.2471 1.394 0.9957 1.2509 1.4808 1.4727 1.0234 1.4842 1.4711 1.0303 1.5451 1.5396 1.1109 1.5579 1.1186 1.5487 1.1147 1.1042 1.5489 1.1097 1.1107 1.102 1.5295 1.1026 1.5184 1.1046 1.1168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 13 15 17 18 20 21 12 12 14 16 16 19 10 10 10 13 13 18 1 1 1 12 12 16 10 10 10 15 15 24 2 2 2 14 14 17 11 11 11 13 13 28 3 3 3 15 15 20 4 4 5 11 11 11 21 21 33 6 6 7 8 8 9 1 2 3 4 6 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 32 35 36 37 38 39 14 26 26 19 31 31 13 18 22 18 22 22 12 16 23 16 23 23 15 24 25 24 25 25 14 17 27 17 27 27 13 28 29 28 29 29 15 20 30 20 30 30 5 12 12 21 33 34 33 34 34 7 17 17 9 19 19 102.7027 109.8689 107.4836 109.3307 109.3547 109.7717 118.3991 113.3733 114.8272 115.6225 114.5593 111.1186 110.397 107.6486 112.6997 112.9304 106.664 106.524 107.0679 108.6889 109.6941 115.8009 106.6287 108.848 111.4361 111.9046 109.6727 108.3035 108.1086 107.2534 111.1574 104.6485 110.9057 111.7977 109.7156 108.5041 107.3255 113.4358 108.6116 111.0354 108.3475 107.9578 111.9628 110.0444 106.7164 110.1045 108.187 109.7363 122.3488 110.0759 127.3748 110.0291 110.9831 113.4938 109.4616 106.429 106.2481 123.0141 111.147 125.8362 123.0971 111.2911 125.5853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 32 32 32 35 35 35 36 36 36 37 37 38 38 39 39 14 14 14 26 26 26 12 12 12 26 26 26 19 19 19 31 31 31 16 16 16 31 31 31 10 10 10 18 18 18 22 22 22 10 10 13 13 22 22 1 1 1 12 12 12 23 23 23 10 10 10 24 24 24 25 25 25 2 2 2 14 14 14 27 27 27 3 3 15 15 30 30 11 11 33 33 34 1 1 1 2 2 2 3 3 3 4 4 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 13 13 13 15 15 15 17 17 17 18 18 20 20 21 21 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 12 16 23 14 17 27 15 20 30 5 12 7 17 9 19 13 18 22 13 18 22 15 24 25 15 24 25 13 28 29 13 28 29 21 33 34 21 33 34 1 16 23 1 16 23 1 16 23 4 5 4 5 4 5 11 28 29 11 28 29 11 28 29 2 17 27 2 17 27 2 17 27 3 20 30 3 20 30 3 20 30 6 7 6 7 6 7 8 9 8 9 8 -153.6419 -27.8745 91.0272 -53.376 -174.2205 68.972 -74.2584 48.5384 167.5444 9.7882 -165.4164 -0.6688 178.7598 0.8254 -177.3934 166.2237 -70.0996 47.069 27.3145 150.9912 -91.8402 130.262 -108.3044 10.5933 -91.4017 30.0319 148.9296 -150.5994 86.3734 -33.6637 78.2143 -44.8129 -164.85 -164.677 74.0162 -45.5526 -31.8804 -153.1873 87.2439 -178.3344 60.2841 -60.9727 61.1007 -60.2808 178.4624 -55.578 -176.9596 61.7837 100.8641 -74.0372 -137.0149 48.0837 -20.2532 164.8454 41.8964 166.3917 -75.2124 162.4057 -73.0989 45.297 -77.5353 46.9601 165.356 176.0089 -67.4507 52.9745 52.5033 169.0437 -70.531 -63.4002 53.1402 173.5655 61.4556 -61.3071 178.7744 -58.9634 178.2739 58.3553 179.9065 57.1438 -62.7747 170.1173 -10.4738 -65.9996 113.4094 52.976 -127.615 -164.3936 17.4413 -42.1813 139.6535 72.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.11499999999984 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9.904855 8.317013 6.832271 9.811425 11.333288 2.326388 0.000000 3.731004 3.793567 3.686859 3.236354 3.124607 4.657704 5.537355 7.960710 7.168933 0.000000 2.661664 8.116045 7.146494 5.596785 4.160554 7.455454 8.768256 3.667121 2.797407 4.488528 0.000000 2.414280 4.912811 4.073211 2.403148 2.505537 5.731717 6.349817 7.331269 6.591427 1.480820 3.852502 0.000000 1.456254 6.238901 5.447360 3.648372 3.089033 6.557977 7.513073 6.048433 5.098205 2.484942 2.450946 1.545083 0.000000 4.935713 2.494201 3.000639 3.338837 3.865567 4.380221 4.836562 9.383332 8.641653 1.472749 5.950628 2.536988 3.849312 0.000000 6.077258 1.474526 2.489596 4.149464 4.216095 2.977045 3.478795 9.832621 9.326868 2.496895 6.671781 3.704888 4.918579 1.548675 0.000000 2.449813 6.637244 5.748361 4.494055 3.056236 6.105824 7.371530 4.897868 4.221866 3.076874 1.484232 2.628613 1.557885 4.526397 5.190499 0.000000 6.077998 2.393418 1.454072 3.739071 3.419579 2.416968 2.475539 9.415635 9.276121 3.085788 6.592407 3.897052 5.092893 2.564943 1.548898 5.138641 0.000000 2.942396 4.980817 3.256212 1.390874 1.251896 5.432117 5.664572 7.364151 7.100894 2.438383 4.336958 1.539625 2.571260 3.090169 3.842602 3.158367 3.426622 0.000000 3.825017 8.942279 7.732659 6.402292 4.593034 7.738206 9.088822 2.405332 2.465866 5.555710 1.471102 4.981032 3.753294 6.979476 7.476367 2.501102 7.155294 5.117000 0.000000 7.464618 2.849746 2.445056 5.161031 4.586271 1.399309 1.247124 10.163695 10.206091 4.450446 7.655001 5.362178 6.438727 3.909027 2.523321 6.243232 1.529515 4.839561 8.028713 0.000000 4.771403 10.357188 9.236379 7.764210 6.069169 9.145999 10.582066 1.393965 1.250864 6.869317 2.449410 6.264337 4.884280 8.325108 8.888272 3.800130 8.645847 6.522909 1.518361 9.507658 0.000000 2.577711 5.170183 4.471149 2.381866 3.318194 6.559219 6.954307 8.077297 7.192969 2.167168 4.573712 1.110912 2.146118 2.780649 4.186859 3.541381 4.539765 2.139509 5.798428 6.057327 6.975587 0.000000 2.114182 6.444265 6.115345 4.443999 4.135189 7.013386 8.108778 6.482789 5.149793 2.702229 2.838351 2.151196 1.118571 4.006323 5.185440 2.191834 5.657223 3.503455 4.277431 6.989816 5.195844 2.443669 0.000000 5.479754 2.673729 3.941123 4.200463 4.914892 5.059549 5.571678 10.072203 9.111933 2.153260 6.532057 3.214943 4.376611 1.114728 2.173783 5.178800 3.506731 4.049473 7.672643 4.689640 8.930783 3.205850 4.256210 0.000000 4.892540 2.752495 2.581505 2.572794 3.707967 4.924221 4.895755 9.714559 9.072323 2.117351 6.317163 2.571281 4.078436 1.104203 2.163490 4.938673 2.728593 2.776792 7.334654 4.162337 8.704017 2.537646 4.381670 1.786628 0.000000 3.933948 4.282852 4.612814 4.197108 3.902949 4.988798 6.187905 7.818614 6.800346 1.023434 4.304132 2.107776 2.538594 2.117110 3.016552 2.997357 3.824500 3.314432 5.447193 5.032904 6.642003 2.712281 2.377996 2.375652 2.961460 0.000000 6.349732 2.138574 3.426656 4.989619 4.657903 2.613250 3.822616 9.599004 9.035997 2.702549 6.529088 4.098207 5.045724 2.188478 1.109726 5.083045 2.172926 4.428173 7.285339 2.723951 8.641420 4.717327 5.198106 2.577112 3.083453 2.874123 0.000000 3.410188 6.268119 5.790104 5.051304 3.611135 5.554453 7.096067 5.348399 4.555279 2.911009 2.178974 3.013835 2.214242 4.323693 4.810746 1.110705 4.929639 3.712876 3.031755 5.898554 4.233339 3.975723 2.463763 4.882895 4.962845 2.564419 4.483098 0.000000 2.807859 6.467372 5.177925 4.084059 2.222032 5.636306 6.741391 4.918017 4.758766 3.252080 2.112219 2.761237 2.173092 4.566422 5.028157 1.102031 4.653457 2.712211 2.579824 5.686356 4.065393 3.767085 3.081043 5.402755 4.856205 3.462082 5.018876 1.789670 0.000000 5.318619 3.354816 2.062099 3.482973 2.549999 2.634607 3.210520 8.323625 8.261657 2.720084 5.607203 3.357554 4.343808 2.770551 2.163513 4.188096 1.102565 2.808415 6.086925 2.166570 7.585275 4.196945 5.015835 3.817486 3.019612 3.439152 2.497421 4.032886 3.615069 0.000000 3.150753 8.540248 7.859434 6.325714 5.056999 7.993262 9.443408 3.865011 2.361491 4.859771 1.030315 4.351446 2.857957 6.327909 7.112751 2.129717 7.222524 5.096166 2.077957 8.283547 2.492187 4.971973 2.840397 6.759429 6.788010 4.471583 6.875750 2.470642 2.997473 6.288635 0.000000 1.011184 8.056240 6.840480 4.571718 3.839676 8.091318 8.967387 4.874199 4.053706 4.387257 1.956859 3.211161 1.946991 5.704060 6.734060 2.306520 6.660110 3.634471 3.015161 7.957700 3.820336 3.540152 2.518877 6.269843 5.757770 4.468751 6.892622 3.332948 2.711103 5.794877 2.469660 0.000000 3.806891 9.044129 7.503066 6.063687 4.207174 7.820890 8.937480 2.547768 3.250986 5.784750 2.132617 5.044829 3.991814 7.136561 7.609034 2.896040 7.094260 4.867839 1.104596 7.969305 2.154794 5.838017 4.730521 7.933568 7.345877 5.866699 7.549481 3.633577 2.597245 6.012614 2.960546 3.034364 0.000000 4.592932 8.710720 7.612222 6.723912 4.708918 7.124572 8.640492 2.731936 3.056880 5.587059 2.172870 5.282422 4.217404 6.962794 7.241992 2.732133 6.877282 5.373601 1.116822 7.571895 2.124127 6.223683 4.723339 7.678250 7.425535 5.437634 6.928259 2.901770 2.674801 5.800477 2.666647 3.913483 1.777009 0.000000 7.573524 0.989374 3.718880 5.438661 6.080140 4.280198 4.294684 11.739302 11.036942 3.996338 8.422681 5.173284 6.455343 2.638949 2.035861 6.970596 3.276728 5.491613 9.358114 3.777703 10.717402 5.301410 6.496153 2.387069 2.994288 4.323441 2.473472 6.549419 6.946402 4.138250 8.744979 8.335061 9.543144 9.161135 0.000000 7.061168 2.582240 0.992961 3.796945 4.387776 3.867856 2.487293 10.943275 10.866839 4.414981 8.105951 4.913586 6.339760 3.465916 2.767497 6.689030 1.991946 4.190286 8.709378 2.518438 10.212883 5.201144 6.936914 4.227834 3.018883 5.292708 3.727613 6.670727 6.151867 2.871952 8.790340 7.784330 8.491880 8.561366 3.463623 0.000000 4.502730 5.104029 2.730250 0.996328 2.399457 5.945532 5.369463 8.884796 8.867173 3.946603 6.173488 3.265778 4.451967 3.920628 4.419645 5.083040 3.688378 1.960774 6.800512 4.946789 8.200704 3.369675 5.327361 4.856144 3.126376 4.944212 5.305506 5.635479 4.486678 3.487962 6.985468 5.237920 6.341420 7.055627 5.727566 3.455272 0.000000 8.689516 4.163459 4.401192 6.934489 5.943218 0.995372 2.411066 10.461949 10.585559 5.648295 8.321189 6.723572 7.532309 5.316566 3.855049 7.012990 3.286102 6.372863 8.508363 1.967750 9.889789 7.547107 7.986870 5.941187 5.834460 5.950916 3.472814 6.435109 6.513184 3.565259 8.856479 9.028700 8.579054 7.822574 4.890593 4.450067 6.768362 0.000000 6.547523 12.195334 10.927195 9.473259 7.694616 10.704783 12.133681 0.995678 2.416411 8.794404 4.400269 8.161393 6.810474 10.236807 10.724536 5.719641 10.362780 8.274286 3.276552 11.114636 1.968126 8.861862 7.144810 10.877340 10.588183 8.590119 10.459400 6.130234 5.837506 9.275561 4.417564 5.558532 3.503290 3.601656 12.601418 11.907854 9.814997 11.366842 0.000000 0.5035309 0.1185853 0.1093705 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= 232 233 233 233 233 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 10893 LenP2D= 34195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.04D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 232 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1176.39832691210 -1176.56059288586 -0.162265973760 -1176.70594636560 -0.145353479737 -1175.58091959483 1.125026770770 -1176.83399016326 -1.253070568428 -1176.93132290945 -0.097332746188 -1176.94184712476 -0.010524215314 -1176.94238677683 -0.000539652063 -1176.94242214757 -0.000035370741 -1176.94244322750 -0.000021079934 -1176.94239139685 0.000051830655 -1176.94239159289 -0.000000196042 -1176.94239161005 -0.000000017164 -1176.94239177979 -0.000000169734 -1176.94239180000 -0.000000020209 -1176.94239180022 -0.000000000225 -1176.94239180026 -0.000000000040 -1176.94239180030 -0.000000000035 -1176.94239180 18 1.173316210004e+03 -6.325103611556e+03 2.194256575068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65906103e-01 -5.63126525e-01 -1.93626308e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 8 8 8 8 7 7 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 0.008391340 0.025794980 0.002721554 0.024694026 0.000580387 0.013501653 -0.017017553 0.004518959 0.019166154 -0.001583673 0.025684784 -0.015055315 0.005182789 -0.021225307 0.031582290 -0.017899497 -0.010761374 -0.026133297 0.028650972 -0.005558971 0.021848744 0.002477191 -0.019373020 0.023929658 -0.021305108 0.010821514 -0.033705434 -0.007974618 -0.005056591 -0.003358114 0.000039940 0.012287793 -0.003697039 -0.002822796 0.001827377 0.002228740 -0.001663037 -0.009983262 0.009642857 0.007888765 -0.006231810 0.001504189 -0.021672556 -0.006688882 -0.003232905 0.005557982 -0.001042742 0.000409824 0.005722471 -0.000125556 -0.002029621 -0.004443091 0.001837448 -0.015545382 -0.007353911 0.001921572 -0.005170315 -0.006388930 0.012218793 -0.002551587 0.012881950 0.007326675 0.008487788 -0.003172092 0.010539961 -0.005039052 0.006899914 -0.009872855 -0.010996650 0.003755576 0.009983789 -0.012962089 -0.000517532 -0.002286355 0.007404014 -0.003813913 -0.008797994 -0.006703702 -0.008940306 -0.008794853 -0.005444417 0.013783241 -0.006036883 0.003543603 0.003362681 0.002521263 0.004715182 -0.007486596 0.003993768 -0.002041926 -0.006108853 -0.001986758 -0.010710715 -0.018515724 -0.005931318 0.000980699 0.003200340 -0.000117847 0.006252352 0.006155479 -0.012664525 0.008621052 0.005667186 0.010761440 -0.010345413 0.017007746 0.007411790 0.000449875 -0.000815100 0.001585593 0.011844115 0.008555626 -0.007416228 0.000310785 -0.010380327 -0.001664755 -0.004422156 0.033705434 0.011318755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1176.98197422532 -1176.98202826406 -0.000054038732 -1176.98202745270 0.000000811354 -1176.98202881514 -0.000001362435 -1176.98202885121 -0.000000036074 -1176.98202890736 -0.000000056150 -1176.98202890817 -0.000000000805 -1176.98202890818 -0.000000000008 -1176.98202890820 -0.000000000020 -1176.98202891 9 1.171883447354e+03 -6.364850234743e+03 2.215218320899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830453 -18.817793 -18.805507 -18.788165 -18.777195 -18.773794 -18.767054 -18.763619 -18.742487 -14.012405 -14.006143 -10.058290 -10.041332 -10.033456 -9.969610 -9.965921 -9.960495 -9.959688 -9.953132 -9.937177 -9.930288 -1.037777 -1.024075 -1.013675 -0.958586 -0.954889 -0.944232 -0.933134 -0.928829 -0.923037 -0.845466 -0.845179 -0.724947 -0.705005 -0.688814 -0.641316 -0.633723 -0.584661 -0.571395 -0.562159 -0.548902 -0.527136 -0.487661 -0.486980 -0.475165 -0.462844 -0.456814 -0.452174 -0.445533 -0.434979 -0.427963 -0.420768 -0.416654 -0.412360 -0.407027 -0.404221 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2.066296 2.068225 1.967618 2.012640 2.299733 2.318376 1.819873 1.957317 2.256994 3.212297 2.649178 2.668643 2.132078 2.091425 2.354414 2.242125 2.487325 2.009950 2.502413 2.615245 2.351857 2.505858 2.387488 2.563357 2.573543 2.476572 2.301419 2.390557 2.572683 2.494007 2.500776 2.419726 2.497097 2.499442 2.707634 2.711412 2.806517 2.757038 2.645650 2.677713 2.813115 2.767565 2.665786 2.768050 2.927448 2.764536 2.877091 2.892803 2.850803 2.881868 3.106542 2.883582 2.819045 2.996341 2.815120 2.773725 2.882716 2.820030 2.801797 2.936916 2.807336 2.846975 3.014862 2.788385 2.798297 2.777642 2.719104 2.765679 2.804116 2.825297 2.790045 2.693818 3.024656 2.941194 2.934009 3.010456 3.095457 3.060464 3.012163 3.706838 3.844194 4.645143 4.805361 5.135895 4.989388 4.928948 4.967373 5.010490 4.890475 5.176950 57.405886 57.408295 57.408301 57.407175 57.402201 57.394419 57.393568 57.396795 57.376530 57.379392 80.071923 80.072034 105.854821 105.854326 105.851325 105.850265 105.843574 105.847175 105.843199 105.846827 105.841212 1.171883447354D+03 PT9431S 2017-07-11T15:03:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O O O O N N 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 -0.421167 -0.439446 -0.402666 -0.375475 -0.193963 -0.412960 -0.198613 -0.394562 -0.218859 -0.317322 -0.277372 -0.128587 -0.165725 -0.404920 -0.180769 -0.425582 -0.124203 0.132697 -0.444435 0.134496 0.162568 0.256217 0.196665 0.186759 0.260987 0.240343 0.216137 0.209717 0.261995 0.283348 0.259204 0.365079 0.267113 0.232364 0.354015 0.357595 0.377703 0.385189 0.386438 0.00000 -18.77379 -18.76705 -18.76362 -18.74249 -14.01240 -14.00614 -10.05829 -10.04133 -10.03346 -9.96961 -9.96592 -9.96049 -9.95969 -9.95313 -9.93718 -9.93029 -1.03778 -1.02407 -1.01367 -0.95859 -0.95489 -0.94423 -0.93313 -0.92883 -0.92304 -0.84547 -0.84518 -0.72495 -0.70501 -0.68881 -0.64132 -0.63372 -0.58466 -0.57140 -0.56216 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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 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0.96031 0.78210 0.83514 0.19658 0.02302 0.03598 1.17471 0.81384 0.81459 0.24120 0.73149 0.77859 0.89897 0.13671 0.06497 0.10755 1.17427 0.81426 0.73554 0.63453 0.85670 0.88524 0.91902 0.09122 0.13429 0.16206 1.17469 0.81384 0.81150 0.23857 0.83376 0.83303 0.75174 0.12441 0.11669 0.14274 1.17469 0.81398 0.81265 0.22750 0.89635 0.72886 0.79538 0.12300 0.15312 0.09017 0.51160 0.22126 0.51705 0.29094 0.51388 0.27938 0.50741 0.21497 0.50406 0.22916 0.51358 0.26500 0.51413 0.27623 0.50734 0.19674 0.50521 0.19337 0.49400 0.20347 0.46120 0.17074 0.50716 0.21892 0.50479 0.25465 0.48718 0.16702 0.47510 0.15541 0.46759 0.14384 0.47198 0.14297 0.47119 0.14202 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 O O O O O O O N N 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 -0.454977 -0.463813 -0.458379 -0.408376 -0.254927 -0.422520 -0.219238 -0.403862 -0.241018 -0.391928 -0.398336 -0.130188 -0.124759 -0.451087 -0.055835 -0.444760 -0.149015 0.237376 -0.407135 0.159023 0.184289 0.267134 0.192014 0.206736 0.277624 0.266779 0.221424 0.209640 0.295915 0.301418 0.302536 0.368063 0.273923 0.240568 0.345797 0.369487 0.388571 0.385050 0.386787 0.00000 -2.75132138e-01 -1.12955556e+00 -1.70941507e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6993 -2.8710 -4.3449 5.2545 -123.1666 -119.3709 -118.5731 14.3574 -18.5925 -1.0236 -2.7964 0.9993 1.7971 14.3574 -18.5925 -1.0236 -148.0259 -77.0894 -32.9402 35.5482 -72.4476 -1.4485 31.5549 28.7175 2.7940 11.4912 -8605.0304 -1666.0206 -843.4986 247.4977 -880.5504 -392.7741 73.8802 -173.6992 107.2634 -1433.0986 -1739.6613 -420.1463 -21.4316 -28.9125 -80.0415 0 -1176.9820289 7.369E-9 3.23E-5 -2.0790501,0.7429477,1.3361024,10.6743561,-13.8230678,-0.7610123 C01 [X(C10H18N2O9)] -0.2751321 -1.1295556 -1.7094151 @ -0.000031799 -0.000020573 0.000004864 -0.000006541 -0.000023792 -0.000003040 -0.000016269 -0.000022393 -0.000002808 0.000024661 0.000047069 -0.000007530 0.000020645 0.000056450 -0.000021941 -0.000005394 -0.000027949 -0.000017265 -0.000003651 -0.000009624 -0.000016592 -0.000018202 -0.000053990 0.000049378 0.000020659 -0.000020094 0.000053760 0.000079725 0.000074634 0.000035761 0.000033219 -0.000058790 -0.000001621 -0.000036643 0.000010257 -0.000014876 0.000066048 -0.000008003 -0.000004872 -0.000058613 -0.000062923 0.000036236 -0.000016505 0.000011505 0.000014293 -0.000069939 0.000000737 -0.000004813 0.000024357 0.000043268 0.000022546 -0.000053386 -0.000130985 0.000029616 0.000033466 0.000035334 -0.000043286 0.000010710 0.000001771 0.000052945 -0.000025772 0.000094331 -0.000116522 -0.000008762 0.000022458 0.000001735 0.000000935 -0.000011685 -0.000005838 0.000013906 0.000022095 -0.000033292 0.000006660 -0.000007623 -0.000001030 -0.000007234 -0.000029859 -0.000006463 0.000004317 -0.000002941 -0.000014563 0.000012805 -0.000008688 -0.000016113 -0.000009630 0.000011175 0.000004781 -0.000003019 0.000004734 -0.000002336 0.000002784 0.000019217 0.000009046 0.000026981 0.000033910 0.000021699 -0.000014906 0.000009292 0.000007913 0.000000301 -0.000001502 0.000021506 0.000000125 0.000003743 -0.000001659 -0.000004386 -0.000001475 -0.000007971 0.000008270 -0.000006665 -0.000019174 -0.000001663 -0.000004886 0.000001394 0.000001740 0.000012462 -0.000003868 292.11499999999984 AuxInfo=1/0/N:16,14,19,13,15,21,12,17,18,20,11,10,1,2,8,9,3,4,5,6,7/CRV:6.3,9.3,10.3,16.1,19.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s1s12;s10;s2s14;s11s13;s3s15;s4s5s12;s11;s6s7s17;s8s9s19;s12;s13;s14;s14;s10;s15;s16;s16;s17;s11;s1;s19;s19;s2;s3;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000134774 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H18N2O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.11499999999984 0 1 AuxInfo=1/0/N:16,14,19,13,15,21,12,17,18,20,11,10,1,2,8,9,3,4,5,6,7/CRV:6.3,9.3,10.3,16.1,19.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s1s12;s10;s2s14;s11s13;s3s15;s4s5s12;s11;s6s7s17;s8s9s19;s12;s13;s14;s14;s10;s15;s16;s16;s17;s11;s1;s19;s19;s2;s3;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2928.inp" -scrdir="/scratch/" chk=000134774-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134774 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 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 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| 0.000293 0.000061 0.124181 0.027696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.278214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1800.7664209080 246 576 246 82 82 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 0 292.11499999999984 AuxInfo=1/0/N:16,14,19,13,15,21,12,17,18,20,11,10,1,2,8,9,3,4,5,6,7/CRV:6.3,9.3,10.3,16.1,19.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s1s12;s10;s2s14;s11s13;s3s15;s4s5s12;s11;s6s7s17;s8s9s19;s12;s13;s14;s14;s10;s15;s16;s16;s17;s11;s1;s19;s19;s2;s3;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.324061 0.000000 6.153347 2.845079 0.000000 3.742537 4.945471 3.032187 0.000000 3.439863 5.430670 3.399122 2.316278 0.000000 7.723740 3.529731 3.673738 6.036796 5.067824 0.000000 8.442047 3.354416 2.789059 5.755708 5.396178 2.327018 0.000000 5.831884 11.299096 9.963070 8.574357 6.735491 9.791833 11.167093 0.000000 4.993811 10.781442 9.904855 8.317013 6.832271 9.811425 11.333288 2.326387 0.000000 3.731004 3.793567 3.686858 3.236354 3.124607 4.657704 5.537355 7.960710 7.168932 0.000000 2.661664 8.116045 7.146494 5.596786 4.160554 7.455454 8.768257 3.667121 2.797406 4.488528 0.000000 2.414280 4.912811 4.073210 2.403148 2.505537 5.731716 6.349817 7.331269 6.591427 1.480819 3.852502 0.000000 1.456254 6.238902 5.447360 3.648372 3.089034 6.557978 7.513073 6.048432 5.098204 2.484942 2.450945 1.545083 0.000000 4.935713 2.494202 3.000639 3.338837 3.865567 4.380222 4.836562 9.383333 8.641653 1.472749 5.950628 2.536988 3.849312 0.000000 6.077258 1.474526 2.489596 4.149464 4.216094 2.977046 3.478795 9.832621 9.326868 2.496895 6.671781 3.704887 4.918579 1.548675 0.000000 2.449813 6.637245 5.748361 4.494055 3.056237 6.105824 7.371531 4.897868 4.221866 3.076874 1.484232 2.628613 1.557885 4.526397 5.190499 0.000000 6.077998 2.393419 1.454072 3.739071 3.419579 2.416968 2.475539 9.415635 9.276120 3.085788 6.592407 3.897052 5.092893 2.564943 1.548898 5.138642 0.000000 2.942396 4.980818 3.256211 1.390874 1.251897 5.432117 5.664573 7.364151 7.100894 2.438382 4.336959 1.539625 2.571261 3.090170 3.842602 3.158367 3.426622 0.000000 3.825017 8.942280 7.732659 6.402293 4.593034 7.738206 9.088823 2.405332 2.465866 5.555710 1.471102 4.981032 3.753294 6.979477 7.476367 2.501102 7.155294 5.117001 0.000000 7.464617 2.849746 2.445057 5.161031 4.586271 1.399309 1.247124 10.163694 10.206091 4.450445 7.655001 5.362177 6.438727 3.909027 2.523321 6.243232 1.529514 4.839561 8.028713 0.000000 4.771403 10.357188 9.236379 7.764210 6.069169 9.145999 10.582066 1.393964 1.250864 6.869317 2.449410 6.264337 4.884280 8.325108 8.888272 3.800130 8.645847 6.522909 1.518361 9.507658 0.000000 2.577712 5.170183 4.471148 2.381866 3.318194 6.559218 6.954307 8.077298 7.192969 2.167167 4.573713 1.110912 2.146118 2.780648 4.186858 3.541380 4.539765 2.139509 5.798428 6.057326 6.975588 0.000000 2.114182 6.444265 6.115344 4.444000 4.135190 7.013387 8.108779 6.482789 5.149793 2.702229 2.838351 2.151196 1.118571 4.006323 5.185440 2.191834 5.657224 3.503455 4.277431 6.989816 5.195844 2.443669 0.000000 5.479753 2.673730 3.941123 4.200463 4.914892 5.059549 5.571678 10.072203 9.111932 2.153260 6.532057 3.214943 4.376611 1.114727 2.173783 5.178800 3.506731 4.049473 7.672643 4.689641 8.930783 3.205849 4.256210 0.000000 4.892541 2.752495 2.581505 2.572795 3.707968 4.924221 4.895756 9.714559 9.072323 2.117351 6.317164 2.571281 4.078437 1.104203 2.163490 4.938673 2.728593 2.776793 7.334655 4.162337 8.704018 2.537646 4.381670 1.786628 0.000000 3.933948 4.282852 4.612814 4.197108 3.902950 4.988798 6.187906 7.818614 6.800346 1.023435 4.304133 2.107776 2.538595 2.117110 3.016552 2.997357 3.824500 3.314433 5.447193 5.032904 6.642003 2.712281 2.377997 2.375652 2.961461 0.000000 6.349732 2.138575 3.426657 4.989620 4.657903 2.613250 3.822617 9.599004 9.035996 2.702549 6.529088 4.098207 5.045725 2.188479 1.109727 5.083045 2.172927 4.428174 7.285339 2.723952 8.641420 4.717326 5.198106 2.577112 3.083453 2.874122 0.000000 3.410188 6.268119 5.790104 5.051304 3.611135 5.554454 7.096067 5.348399 4.555279 2.911009 2.178975 3.013834 2.214242 4.323693 4.810745 1.110705 4.929639 3.712876 3.031755 5.898553 4.233340 3.975723 2.463763 4.882894 4.962845 2.564418 4.483097 0.000000 2.807859 6.467372 5.177926 4.084060 2.222032 5.636306 6.741391 4.918016 4.758765 3.252080 2.112219 2.761237 2.173092 4.566422 5.028157 1.102031 4.653458 2.712211 2.579823 5.686355 4.065393 3.767085 3.081043 5.402755 4.856206 3.462082 5.018876 1.789670 0.000000 5.318619 3.354816 2.062099 3.482973 2.549999 2.634607 3.210521 8.323625 8.261656 2.720084 5.607203 3.357554 4.343808 2.770551 2.163512 4.188096 1.102565 2.808415 6.086925 2.166570 7.585275 4.196945 5.015835 3.817486 3.019613 3.439152 2.497421 4.032886 3.615069 0.000000 3.150753 8.540249 7.859434 6.325715 5.057000 7.993262 9.443409 3.865011 2.361491 4.859771 1.030315 4.351446 2.857957 6.327909 7.112751 2.129717 7.222525 5.096166 2.077957 8.283547 2.492187 4.971973 2.840397 6.759429 6.788011 4.471583 6.875750 2.470642 2.997473 6.288635 0.000000 1.011183 8.056241 6.840480 4.571718 3.839676 8.091318 8.967387 4.874199 4.053706 4.387257 1.956860 3.211161 1.946990 5.704060 6.734060 2.306520 6.660110 3.634471 3.015162 7.957700 3.820336 3.540153 2.518877 6.269843 5.757771 4.468751 6.892622 3.332948 2.711104 5.794878 2.469660 0.000000 3.806890 9.044130 7.503066 6.063687 4.207174 7.820890 8.937480 2.547768 3.250986 5.784749 2.132617 5.044829 3.991814 7.136560 7.609034 2.896039 7.094260 4.867838 1.104597 7.969304 2.154794 5.838017 4.730520 7.933567 7.345877 5.866699 7.549481 3.633577 2.597245 6.012614 2.960546 3.034364 0.000000 4.592932 8.710721 7.612222 6.723913 4.708918 7.124572 8.640492 2.731936 3.056879 5.587059 2.172870 5.282422 4.217405 6.962794 7.241992 2.732134 6.877282 5.373602 1.116822 7.571894 2.124127 6.223683 4.723339 7.678250 7.425536 5.437634 6.928259 2.901770 2.674800 5.800477 2.666648 3.913483 1.777010 0.000000 7.573524 0.989373 3.718880 5.438660 6.080140 4.280198 4.294683 11.739301 11.036942 3.996338 8.422681 5.173283 6.455343 2.638948 2.035861 6.970596 3.276727 5.491613 9.358114 3.777703 10.717402 5.301409 6.496153 2.387070 2.994288 4.323441 2.473472 6.549418 6.946402 4.138250 8.744979 8.335061 9.543144 9.161135 0.000000 7.061168 2.582240 0.992961 3.796944 4.387775 3.867856 2.487293 10.943275 10.866838 4.414981 8.105951 4.913585 6.339760 3.465916 2.767497 6.689030 1.991945 4.190286 8.709378 2.518438 10.212883 5.201143 6.936914 4.227834 3.018883 5.292708 3.727613 6.670727 6.151867 2.871952 8.790340 7.784330 8.491879 8.561366 3.463623 0.000000 4.502730 5.104029 2.730250 0.996328 2.399457 5.945532 5.369463 8.884796 8.867173 3.946603 6.173489 3.265778 4.451967 3.920628 4.419645 5.083040 3.688378 1.960774 6.800512 4.946789 8.200704 3.369675 5.327361 4.856144 3.126376 4.944212 5.305507 5.635478 4.486679 3.487962 6.985469 5.237920 6.341419 7.055627 5.727566 3.455273 0.000000 8.689516 4.163459 4.401192 6.934489 5.943218 0.995372 2.411066 10.461949 10.585559 5.648295 8.321190 6.723571 7.532309 5.316566 3.855049 7.012991 3.286101 6.372863 8.508363 1.967750 9.889789 7.547106 7.986870 5.941187 5.834460 5.950916 3.472814 6.435109 6.513184 3.565259 8.856480 9.028701 8.579055 7.822574 4.890592 4.450066 6.768362 0.000000 6.547522 12.195334 10.927194 9.473259 7.694616 10.704783 12.133681 0.995677 2.416411 8.794404 4.400269 8.161393 6.810473 10.236807 10.724536 5.719641 10.362779 8.274286 3.276552 11.114635 1.968125 8.861862 7.144809 10.877340 10.588183 8.590119 10.459400 6.130234 5.837505 9.275561 4.417564 5.558532 3.503290 3.601656 12.601418 11.907853 9.814996 11.366841 0.000000 C10H18N2O9 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 0 292.11499999999984 AuxInfo=1/0/N:16,14,19,13,15,21,12,17,18,20,11,10,1,2,8,9,3,4,5,6,7/CRV:6.3,9.3,10.3,16.1,19.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s1s12;s10;s2s14;s11s13;s3s15;s4s5s12;s11;s6s7s17;s8s9s19;s12;s13;s14;s14;s10;s15;s16;s16;s17;s11;s1;s19;s19;s2;s3;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5035309 0.1185853 0.1093705 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= 13203 NPrTT= 67656 LenC2= 10893 LenP2D= 34195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.04D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 231 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1176.47068629827 -1176.62040472795 -0.149718429684 -1176.74903499039 -0.128630262440 -1175.58961094241 1.159424047979 -1176.87237896436 -1.282768021942 -1176.97165966650 -0.099280702144 -1176.98107679447 -0.009417127971 -1176.98185699796 -0.000780203494 -1176.98194062984 -0.000083631878 -1176.98196108748 -0.000020457642 -1176.98193757388 0.000023513599 -1176.98193747688 0.000000097009 -1176.98193770903 -0.000000232150 -1176.98193786382 -0.000000154791 -1176.98193788704 -0.000000023225 -1176.98193788724 -0.000000000201 -1176.98193788731 -0.000000000063 -1176.98193788733 -0.000000000023 -1176.98193789 18 1.171883971251e+03 -6.364851174320e+03 2.215218844274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063864. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.66D+02 4.70D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D+02 3.34D+00. 117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.25D-01 4.06D-02. 117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.31D-04 7.71D-04. 89 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.57D-08 8.91D-06. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.26D-12 8.83D-08. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.15D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.84D-15 Solved reduced A of dimension 566 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.017 5.339 142.060 -4.757 5.926 133.598 260.549 14.149 247.165 -25.647 15.981 247.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3214.400S 2017-07-11T15:16:53.000+02:00 -18.83045 -18.81779 -18.80551 -18.78816 -18.77719 -18.77379 -18.76706 -18.76362 -18.74248 -14.01239 -14.00611 -10.05828 -10.04132 -10.03346 -9.96960 -9.96591 -9.96049 -9.95969 -9.95313 -9.93716 -9.93028 -1.03778 -1.02407 -1.01368 -0.95858 -0.95489 -0.94423 -0.93314 -0.92883 -0.92303 -0.84546 -0.84517 -0.72494 -0.70500 -0.68881 -0.64131 -0.63372 -0.58466 -0.57139 -0.56216 -0.54890 -0.52713 -0.48765 -0.48698 -0.47516 -0.46284 -0.45681 -0.45217 -0.44554 -0.43498 -0.42796 -0.42076 -0.41665 -0.41236 -0.40702 -0.40422 -0.39571 -0.39032 -0.38738 -0.36886 -0.36335 -0.35575 -0.35155 -0.35086 -0.33881 -0.33513 -0.33332 -0.32396 -0.30320 -0.29578 -0.29378 -0.28222 -0.27459 -0.26977 -0.25618 -0.24340 -0.23975 -0.23370 -0.23048 -0.21258 -0.20303 -0.18852 -0.06871 -0.05615 -0.05473 0.01501 0.02092 0.02996 0.03865 0.05008 0.05350 0.07718 0.08788 0.09064 0.09962 0.10797 0.10980 0.11766 0.12471 0.12821 0.13077 0.13435 0.13832 0.14281 0.14909 0.15335 0.15481 0.16135 0.16724 0.17305 0.18643 0.19164 0.19450 0.20189 0.20739 0.21823 0.22248 0.22945 0.23822 0.24277 0.26737 0.26849 0.27485 0.28007 0.29757 0.30317 0.30772 0.31285 0.32554 0.33865 0.35033 0.36314 0.36610 0.37258 0.37680 0.38590 0.39430 0.39982 0.40890 0.41316 0.42528 0.43400 0.43841 0.45569 0.47169 0.47400 0.47855 0.48284 0.49347 0.50370 0.52653 0.53318 0.55334 0.56188 0.57414 0.58435 0.59140 0.60341 0.61179 0.62619 0.63802 0.64418 0.65359 0.67162 0.69614 0.70839 0.71720 0.73182 0.73746 0.74618 0.75333 0.75831 0.77654 0.78140 0.79143 0.80689 0.80988 0.81486 0.82629 0.84200 0.84654 0.85737 0.87351 0.87572 0.88266 0.89698 0.90621 0.90989 0.92479 0.92999 0.94227 0.95800 0.97506 0.99240 0.99419 1.01008 1.01714 1.04511 1.05754 1.08255 1.08693 1.10730 1.12604 1.14705 1.15593 1.16732 1.17710 1.20496 1.22649 1.24617 1.30025 1.33588 1.33937 1.37782 1.48786 1.49419 1.56372 1.60538 1.65591 1.65936 1.68706 1.71235 1.72776 1.75567 1.79195 22.35325 22.37007 22.41276 22.50984 22.54782 22.56485 22.60290 22.61715 22.62943 22.64672 31.47765 31.49891 41.43172 41.44381 41.48272 41.49360 41.49886 41.50886 41.52874 41.54198 41.57578 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 O O O O O O O N N 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 -0.455016 -0.463808 -0.458383 -0.408355 -0.254885 -0.422573 -0.219289 -0.403870 -0.241045 -0.391981 -0.398354 -0.130169 -0.124661 -0.450853 -0.056001 -0.444654 -0.148657 0.237192 -0.407082 0.159118 0.184338 0.267187 0.191967 0.206702 0.277550 0.266733 0.221373 0.209577 0.295921 0.301249 0.302514 0.368052 0.273916 0.240561 0.345805 0.369485 0.388575 0.385047 0.386777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O O O N N C C C C C C C C C C -0.086964 -0.118003 -0.088898 -0.019781 -0.254885 -0.037526 -0.219289 -0.017093 -0.241045 -0.125248 -0.095840 0.137018 0.067306 0.033399 0.165372 0.060843 0.152592 0.237192 0.107395 0.159118 0.184338 0.00000 4.22444638e-01 7.66604571e-01 -1.87293739e+00 1.83016971e+02 5.33939583e+00 1.42060228e+02 -4.75684395e+00 5.92635700e+00 1.33598282e+02 -16.8408 -4.4867 -3.4181 -0.0004 0.0004 0.0006 11.7313 20.3456 29.5874 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 9.7327 20.2680 29.5821 39.4254 46.9534 52.0334 54.9929 66.7539 82.1580 93.6888 108.6590 115.9497 137.3251 147.9276 159.2966 191.7028 205.3669 235.2070 251.1914 253.8341 255.2976 277.7124 299.0706 321.9462 363.8974 378.4551 406.1280 421.7632 431.9380 460.8531 484.4754 502.0104 527.3316 545.4459 569.8702 590.8923 594.3935 599.1987 638.2745 639.6074 651.6003 697.6664 705.1738 742.7772 796.5735 803.1137 810.9005 867.4290 875.3417 903.3290 941.4025 979.1660 986.8434 989.3154 1025.5175 1039.0786 1044.1649 1051.2077 1061.3778 1067.0908 1085.0135 1095.1647 1132.7782 1158.8264 1164.1039 1167.9727 1184.2653 1227.6780 1241.1256 1248.0840 1264.1984 1266.5417 1276.3418 1282.7021 1291.1086 1300.8384 1302.8437 1319.4775 1330.3666 1363.9110 1373.5112 1377.3651 1379.1666 1397.7203 1416.1264 1456.6905 1457.0128 1468.3305 1472.1639 1478.4995 1658.4432 1664.5467 1670.2149 2872.1291 2897.2969 2912.4153 2953.4563 2959.4660 2989.4151 3041.9150 3063.0600 3070.9970 3079.2639 3222.4559 3437.1932 3508.1635 3511.4443 3518.2547 3518.5346 3543.2369 3577.5033 5.7227 8.1325 6.4325 5.7887 5.9140 7.1430 7.6034 4.9134 7.5354 4.6331 5.6171 4.5263 3.8899 4.0906 5.3353 3.2965 2.7403 1.3063 3.1737 2.6622 2.8747 4.5633 5.8163 2.4098 4.5298 2.5039 3.6021 4.5189 4.4688 2.4083 3.8329 1.9327 2.3271 1.9198 3.1249 2.4602 2.0283 3.5095 2.1824 1.4370 1.2854 3.8550 3.6208 5.4286 1.4792 2.4517 3.9266 2.5746 3.6829 3.7694 2.3521 2.4619 4.5775 2.3751 3.7963 2.9897 2.5813 2.9592 2.6895 2.2583 2.4680 2.8092 2.4491 2.5789 2.7394 1.3054 1.1480 1.2249 1.4131 1.2788 1.4421 1.4196 1.2626 1.3489 1.2316 1.5791 1.4204 1.3121 1.4465 1.4719 1.5204 1.5033 1.3965 1.2774 1.5451 1.2105 1.2257 1.1489 1.1739 1.0892 7.8231 8.2130 9.2345 1.0825 1.0711 1.0702 1.0683 1.0838 1.0846 1.0873 1.0918 1.0851 1.0948 1.0632 1.0745 1.0758 1.0637 1.0641 1.0641 1.0649 1.0664 0.0003 0.0020 0.0033 0.0053 0.0077 0.0114 0.0135 0.0129 0.0300 0.0240 0.0391 0.0359 0.0432 0.0527 0.0798 0.0714 0.0681 0.0426 0.1180 0.1011 0.1104 0.2074 0.3065 0.1472 0.3534 0.2113 0.3500 0.4736 0.4912 0.3014 0.5301 0.2870 0.3813 0.3365 0.5979 0.5061 0.4222 0.7424 0.5238 0.3464 0.3216 1.1055 1.0608 1.7646 0.5530 0.9317 1.5212 1.1414 1.6626 1.8123 1.2282 1.3907 2.6265 1.3696 2.3523 1.9018 1.6582 1.9266 1.7851 1.5151 1.7118 1.9851 1.8516 2.0405 2.1872 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