Gaussian 09 GINC-KIMIK2062 CBGUSER 000051067 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:15,13,14,8,6,5,11,12,4,10,9,3,7,2,1/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5s6;s7;s3s9;s7;s2s11;s9;s2;s14;s4;s4;s5;s5;s6;s6;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21538.inp" -scrdir="/scratch/" chk=000051067.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051067 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 3 4 7 12 14 32 5 10 6 16 17 8 18 19 8 20 21 9 11 22 23 10 13 24 12 25 26 27 28 29 30 31 15 33 34 35 36 37 1.3742 1.4516 1.3679 1.4589 1.4559 1.0194 1.492 1.381 1.528 1.0962 1.0939 1.5302 1.0958 1.097 1.5289 1.0954 1.0974 1.3779 1.4789 1.0976 1.0958 1.4176 1.4765 1.0815 1.5411 1.0981 1.0969 1.0976 1.0973 1.0948 1.0949 1.0948 1.5192 1.0966 1.0963 1.0952 1.0952 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 4 12 12 14 1 1 5 1 1 1 6 6 16 3 3 3 8 8 18 4 4 4 8 8 20 1 1 9 5 5 5 6 6 22 7 7 10 3 3 9 7 7 7 12 12 25 2 2 2 11 11 27 9 9 9 29 29 30 2 2 2 15 15 33 14 14 14 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 4 7 7 14 32 32 5 10 10 6 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 11 11 6 22 23 22 23 23 10 13 13 9 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 15 33 34 33 34 34 35 36 37 36 37 37 124.3678 110.2081 125.3596 110.8603 109.7254 109.8951 121.8048 107.1605 131.0155 112.6061 106.508 108.8771 110.2711 109.4713 109.0122 112.0124 110.1844 108.4914 109.4899 109.3621 107.172 110.6627 109.7354 109.6948 110.2996 109.2576 107.1199 107.5534 122.6997 129.7448 110.7891 109.7634 109.6719 109.3097 110.1607 107.0704 107.4908 126.5577 125.9515 107.587 125.3614 127.0508 112.4104 109.3139 110.868 108.8494 109.8734 105.2565 112.0815 109.6751 109.8283 108.7213 109.3723 107.025 110.7825 111.3874 110.6142 107.7259 108.395 107.8087 111.1855 110.446 110.1569 108.7288 108.4571 107.7735 111.1455 111.202 110.2263 108.2403 107.9629 107.941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 7 7 3 3 3 7 7 7 3 3 4 4 14 14 14 32 32 32 12 12 12 32 32 32 1 1 1 10 10 10 1 1 5 5 1 1 1 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 11 11 1 1 1 9 9 9 7 7 13 13 7 7 7 10 10 10 7 7 7 25 25 25 26 26 26 2 2 2 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 4 4 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 5 10 5 10 6 16 17 6 16 17 9 11 9 11 11 27 28 11 27 28 15 33 34 15 33 34 8 18 19 8 18 19 9 24 9 24 8 20 21 8 20 21 8 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 10 13 10 13 12 25 26 12 25 26 3 24 3 24 29 30 31 29 30 31 2 27 28 2 27 28 2 27 28 35 36 37 35 36 37 35 36 37 -4.0551 177.375 178.7353 0.1653 17.3926 -103.5937 138.9918 -165.8187 73.195 -44.2195 -0.163 179.3528 -177.3388 2.1771 -179.5658 -58.7083 58.6446 58.8666 179.7241 -62.9231 179.712 -59.4901 59.4492 -58.8201 61.9778 -179.0829 18.5517 140.6952 -102.2639 -163.2593 -41.1158 75.9251 -0.1017 179.589 -178.491 1.1998 -44.8631 -166.8153 75.7597 73.9469 -48.0053 -165.4304 -166.1243 71.9236 -45.5015 -46.1562 74.6575 -167.9746 -168.6954 -47.8818 69.4862 74.1538 -165.0326 -47.6646 60.4656 -60.6165 -178.003 -177.9139 61.004 -56.3825 -60.417 178.5009 61.1144 0.0953 -179.9716 -179.3749 0.5582 90.596 -148.4171 -32.8216 -90.0043 30.9826 146.578 0.0045 -179.6796 -179.9292 0.3868 56.7206 176.6129 -63.5029 -123.3583 -3.4659 116.4182 -178.7248 59.8679 -56.6745 60.0221 -61.3852 -177.9276 -54.7533 -176.1606 67.2971 -59.8651 60.7989 -179.5285 178.332 -61.004 58.6685 61.3982 -177.9378 -58.2653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8232 LenP2D= 26854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.04D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00223 0.00282 0.00419 0.00522 0.00606 0.00672 0.00830 0.01189 0.01401 0.01566 0.01704 0.02033 0.02092 0.02310 0.03135 0.03140 0.04046 0.04309 0.04370 0.04416 0.04456 0.04601 0.04952 0.05323 0.05445 0.05518 0.05602 0.05636 0.05710 0.05922 0.06149 0.07173 0.07344 0.07367 0.07865 0.08033 0.08871 0.09094 0.09286 0.09328 0.09380 0.09748 0.11299 0.11885 0.12111 0.12724 0.12929 0.13308 0.15539 0.15708 0.16002 0.16027 0.16063 0.16285 0.16467 0.18320 0.19054 0.20556 0.21850 0.22280 0.23340 0.23962 0.24435 0.24894 0.25655 0.25855 0.28291 0.28461 0.28799 0.28972 0.30372 0.32667 0.33773 0.33889 0.33958 0.33971 0.33983 0.34026 0.34050 0.34086 0.34096 0.34138 0.34155 0.34171 0.34210 0.34225 0.34251 0.34322 0.34338 0.34445 0.34521 0.34827 0.34877 0.34981 0.35813 0.36774 0.37192 0.38599 0.39444 0.43628 0.44627 0.45661 0.50053 0.51566 RFO step: Lambda=-4.31487328D-09. 1 2 0.00031343 0.00000006 0.00000005 0.00000003 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.65302 2.78731 2.66770 2.79153 2.79502 1.94839 2.85440 2.64473 2.91531 2.09890 2.08920 2.92848 2.08961 2.09974 2.92100 2.09011 2.09360 2.65913 2.84617 2.09472 2.08958 2.72718 2.85324 2.06029 2.93245 2.08720 2.10000 2.09198 2.11899 2.09350 2.09093 2.08808 2.90740 2.11774 2.09395 2.08627 2.09266 2.08813 2.16947 1.91262 2.19086 2.00812 1.94469 1.94124 2.11645 1.87275 2.29314 1.93551 1.91167 1.90523 1.90849 1.92629 1.87564 1.94903 1.91349 1.92138 1.93095 1.89165 1.85493 1.93373 1.89525 1.91489 1.93638 1.90722 1.87539 1.87671 2.13587 2.27040 1.91635 1.92047 1.91960 1.90808 1.92681 1.87208 1.86997 2.21101 2.20214 1.89257 2.18780 2.20281 1.98916 1.91016 1.93419 1.87739 1.89757 1.84935 1.93096 1.89199 1.97401 1.89882 1.91043 1.85475 1.95205 1.94276 1.95138 1.86650 1.87023 1.87639 1.93712 1.96594 1.88102 1.90977 1.91151 1.85603 1.92464 1.94021 1.93511 1.88557 1.89763 1.87907 -0.16936 3.01175 3.11840 0.01632 0.39659 -1.71139 2.52254 -2.91443 1.26078 -0.78847 -0.01816 -3.13973 -3.01136 0.15024 -3.11081 -1.03008 1.02201 0.94206 3.02279 -1.20831 -3.13526 -0.98701 1.05488 -0.90322 1.24504 -2.99626 0.38536 2.53183 -1.71674 -2.80653 -0.66006 1.37456 -0.00819 3.12740 -3.10476 0.03083 -0.85151 -2.98231 1.25586 1.25835 -0.87245 -2.91747 -2.96510 1.18729 -0.85773 -0.83611 1.26482 -2.95974 -2.97261 -0.87168 1.18695 1.28329 -2.89896 -0.84033 1.10293 -1.00549 -3.06094 -3.07368 1.10108 -0.95437 -1.00898 -3.11740 1.11033 0.01266 -3.11655 3.13216 0.00295 1.43263 -2.74779 -0.71446 -1.68402 0.41874 2.45208 -0.00282 -3.13834 3.12646 -0.00906 1.89921 -2.29719 -0.19827 -1.22772 0.85907 2.95799 3.11921 1.04261 -0.97723 0.99819 -1.07841 -3.09824 -0.99707 -3.07367 1.18968 -1.00641 1.08447 -3.10908 3.09650 -1.09580 0.99383 1.06837 -3.12394 -1.03430 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00010 0.00011 0.00001 0.00000 -0.00001 0.00008 0.00000 -0.00001 -0.00002 -0.00007 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00016 -0.00013 -0.00003 0.00008 0.00012 0.00012 0.00031 0.00035 0.00035 0.00005 -0.00019 -0.00015 -0.00039 -0.00026 -0.00028 -0.00026 -0.00026 -0.00028 -0.00026 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00016 -0.00019 -0.00019 -0.00028 -0.00031 -0.00031 0.00001 -0.00007 0.00012 0.00004 -0.00011 -0.00008 -0.00011 -0.00012 -0.00010 -0.00012 -0.00011 -0.00008 -0.00011 0.00010 0.00009 0.00007 0.00010 0.00009 0.00007 0.00011 0.00010 0.00008 0.00002 0.00002 0.00004 0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 -0.00004 -0.00013 0.00022 0.00013 0.00010 0.00013 0.00014 -0.00020 -0.00017 -0.00015 0.00002 0.00009 0.00011 0.00018 -0.00055 -0.00054 -0.00053 -0.00066 -0.00064 -0.00063 -0.00015 -0.00014 -0.00014 -0.00018 -0.00018 -0.00018 -0.00016 -0.00015 -0.00015 0.00011 0.00010 0.00012 0.00013 0.00012 0.00013 0.00012 0.00011 0.00013 2.65301 2.78730 2.66765 2.79154 2.79503 1.94840 2.85441 2.64473 2.91530 2.09891 2.08919 2.92847 2.08961 2.09973 2.92100 2.09010 2.09359 2.65918 2.84616 2.09472 2.08958 2.72715 2.85326 2.06029 2.93246 2.08720 2.10001 2.09198 2.11900 2.09349 2.09092 2.08808 2.90740 2.11773 2.09395 2.08627 2.09265 2.08813 2.16946 1.91265 2.19087 2.00812 1.94469 1.94124 2.11645 1.87273 2.29315 1.93550 1.91167 1.90522 1.90846 1.92633 1.87564 1.94904 1.91350 1.92138 1.93092 1.89167 1.85492 1.93368 1.89527 1.91490 1.93638 1.90725 1.87540 1.87669 2.13592 2.27037 1.91638 1.92047 1.91959 1.90805 1.92683 1.87207 1.86996 2.21091 2.20224 1.89258 2.18779 2.20280 1.98924 1.91015 1.93418 1.87737 1.89750 1.84937 1.93093 1.89201 1.97403 1.89882 1.91043 1.85474 1.95205 1.94276 1.95134 1.86651 1.87023 1.87641 1.93712 1.96592 1.88102 1.90978 1.91151 1.85603 1.92462 1.94021 1.93513 1.88558 1.89763 1.87907 -0.16929 3.01191 3.11827 0.01629 0.39667 -1.71127 2.52267 -2.91411 1.26113 -0.78812 -0.01811 -3.13992 -3.01152 0.14986 -3.11108 -1.03037 1.02175 0.94180 3.02251 -1.20856 -3.13533 -0.98707 1.05481 -0.90329 1.24497 -2.99633 0.38520 2.53164 -1.71693 -2.80681 -0.66036 1.37425 -0.00818 3.12733 -3.10464 0.03087 -0.85162 -2.98239 1.25575 1.25822 -0.87255 -2.91759 -2.96521 1.18720 -0.85784 -0.83601 1.26490 -2.95967 -2.97251 -0.87159 1.18702 1.28341 -2.89886 -0.84025 1.10296 -1.00547 -3.06091 -3.07368 1.10108 -0.95436 -1.00895 -3.11738 1.11037 0.01262 -3.11668 3.13238 0.00308 1.43272 -2.74767 -0.71432 -1.68422 0.41858 2.45193 -0.00280 -3.13825 3.12657 -0.00887 1.89866 -2.29773 -0.19880 -1.22837 0.85843 2.95735 3.11906 1.04247 -0.97737 0.99801 -1.07859 -3.09842 -0.99723 -3.07382 1.18953 -1.00630 1.08458 -3.10897 3.09663 -1.09569 0.99396 1.06849 -3.12382 -1.03418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001271 0.000313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.322250e-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 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 3 4 7 12 14 32 5 10 6 16 17 8 18 19 8 20 21 9 11 22 23 10 13 24 12 25 26 27 28 29 30 31 15 33 34 35 36 37 1.4039 1.475 1.4117 1.4772 1.4791 1.031 1.5105 1.3995 1.5427 1.1107 1.1056 1.5497 1.1058 1.1111 1.5457 1.106 1.1079 1.4072 1.5061 1.1085 1.1058 1.4432 1.5099 1.0903 1.5518 1.1045 1.1113 1.107 1.1213 1.1078 1.1065 1.105 1.5385 1.1207 1.1081 1.104 1.1074 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 4 12 12 14 1 1 5 1 1 1 6 6 16 3 3 3 8 8 18 4 4 4 8 8 20 1 1 9 5 5 5 6 6 22 7 7 10 3 3 9 7 7 7 12 12 25 2 2 2 11 11 27 9 9 9 29 29 30 2 2 2 15 15 33 14 14 14 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 4 7 7 14 32 32 5 10 10 6 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 11 11 6 22 23 22 23 23 10 13 13 9 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 15 33 34 33 34 34 35 36 37 36 37 37 124.3013 109.5849 125.5273 115.0565 111.4228 111.2251 121.2635 107.3006 131.3873 110.8966 109.5305 109.1619 109.3483 110.3683 107.4662 111.671 109.6348 110.0869 110.6353 108.3835 106.2794 110.7945 108.5901 109.7153 110.9465 109.2759 107.4519 107.5273 122.3764 130.0842 109.7988 110.0349 109.9849 109.3247 110.3983 107.2621 107.1411 126.6817 126.1731 108.436 125.3514 126.2116 113.9705 109.4439 110.8211 107.5665 108.723 105.9602 110.636 108.4033 113.1025 108.7945 109.4594 106.2692 111.8445 111.3121 111.8057 106.9427 107.1562 107.509 110.9886 112.6403 107.7743 109.4219 109.5213 106.3426 110.2739 111.1658 110.8739 108.0354 108.726 107.6628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 7 7 3 3 3 7 7 7 3 3 4 4 14 14 14 32 32 32 12 12 12 32 32 32 1 1 1 10 10 10 1 1 5 5 1 1 1 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 11 11 1 1 1 9 9 9 7 7 13 13 7 7 7 10 10 10 7 7 7 25 25 25 26 26 26 2 2 2 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 4 4 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 5 10 5 10 6 16 17 6 16 17 9 11 9 11 11 27 28 11 27 28 15 33 34 15 33 34 8 18 19 8 18 19 9 24 9 24 8 20 21 8 20 21 8 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 10 13 10 13 12 25 26 12 25 26 3 24 3 24 29 30 31 29 30 31 2 27 28 2 27 28 2 27 28 35 36 37 35 36 37 35 36 -9.7037 172.5604 178.6713 0.9353 22.7228 -98.0554 144.5312 -166.9844 72.2375 -45.176 -1.0402 -179.8935 -172.5384 8.6083 -178.2365 -59.0195 58.5566 53.9761 173.1931 -69.2308 -179.6374 -56.5515 60.4402 -51.7506 71.3353 -171.673 22.0794 145.0631 -98.3618 -160.8022 -37.8185 78.7566 -0.4691 179.1866 -177.8895 1.7663 -48.788 -170.8737 71.9553 72.0979 -49.9878 -167.1588 -169.8877 68.0266 -49.1443 -47.9055 72.4687 -169.5805 -170.3178 -49.9436 68.0072 73.5274 -166.0985 -48.1476 63.1934 -57.6104 -175.3792 -176.1089 63.0872 -54.6816 -57.8102 -178.614 63.6172 0.7252 -178.5651 179.4594 0.1691 82.0834 -157.437 -40.9354 -96.4873 23.9923 140.4938 -0.1618 -179.8138 179.1332 -0.5189 108.8169 -131.6191 -11.36 -70.343 49.221 169.4801 178.7175 59.7371 -55.991 57.1921 -61.7883 -177.5163 -57.1278 -176.1082 68.1637 -57.663 62.1356 -178.1373 177.4164 -62.785 56.9421 61.213 -178.9884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.198194 4.205920 2.888017 5.825316 6.655032 5.496441 9.052967 10.428131 4.324836 4.954768 0.000000 3.124323 7.421614 2.160792 3.584308 1.111133 2.869055 4.261798 2.173069 4.267775 3.114790 5.576986 6.003517 5.621721 8.212067 9.661876 4.345593 4.317195 1.773749 0.000000 3.422506 6.487342 3.933301 2.165918 3.504222 1.106036 4.695256 2.198852 5.688743 5.302245 5.192718 5.556736 7.165571 7.285068 8.405025 2.430436 2.561046 4.360809 3.836079 0.000000 2.839409 6.102248 3.127720 2.181862 2.744243 1.107885 4.105406 2.178832 4.904451 4.418626 4.831089 4.934836 6.357494 6.752109 8.074531 3.088017 2.458342 3.797330 2.638161 1.784855 0.000000 3.129911 7.432091 2.891462 2.758747 2.192542 2.179904 4.399451 1.108476 4.897225 4.122335 5.392706 6.298683 6.345270 8.523382 9.715579 2.655586 3.809936 2.479256 3.086411 2.551398 3.092817 0.000000 3.921203 8.166141 3.478042 3.504066 2.189868 2.191671 5.317591 1.105757 5.753659 4.781179 6.372384 6.949148 7.237725 9.038910 10.328105 3.843106 4.350272 2.591366 2.432883 2.513179 2.545607 1.782935 0.000000 3.311042 7.009225 2.216538 4.683667 3.038965 5.066069 3.347754 4.455868 2.265048 1.090260 4.798740 5.623427 2.997682 8.030241 9.410915 5.145368 5.391000 2.928161 3.366815 6.129492 5.182795 4.693565 5.213254 0.000000 3.422719 2.688882 4.421477 4.092100 5.852790 5.582365 2.143796 6.204001 2.814736 4.155045 1.104499 2.159288 2.941332 4.077091 5.014839 4.151174 3.907391 6.478352 6.399689 6.222818 5.892768 6.185828 7.287721 5.065694 0.000000 2.772951 2.709238 4.084808 2.800097 5.260725 4.336152 2.166383 5.183775 3.441524 4.392313 1.111274 2.179459 4.208136 4.116691 5.044550 2.687608 2.502966 6.016403 5.870981 4.764865 4.788327 5.115646 6.230231 5.450070 1.769136 0.000000 3.754699 2.107184 4.682216 4.379981 5.966074 5.556701 2.809030 6.445945 3.416200 4.521170 2.177258 1.107028 3.638260 2.732659 4.147970 4.983932 3.832759 6.806710 6.084794 6.270507 5.384212 6.840216 7.382581 5.382609 2.487845 3.088332 0.000000 3.119402 2.177019 4.303285 3.160034 5.315300 4.236781 2.796728 5.410362 3.915467 4.687598 2.196531 1.121321 4.706478 2.808400 4.227306 3.839189 2.331192 6.306086 5.436224 4.774130 4.054259 5.850268 6.274085 5.691765 3.090760 2.570112 1.782806 0.000000 4.318961 5.419383 4.233078 5.712575 5.599534 6.686109 3.272884 6.749525 2.179855 3.050078 3.919599 4.345375 1.107830 6.268904 7.504896 6.196286 5.885073 5.904101 5.803217 7.695446 6.664169 7.007399 7.682777 3.221649 3.653726 4.954584 3.653384 4.923160 0.000000 4.377633 6.101968 4.174707 5.762784 5.523385 6.791459 3.384979 6.603845 2.172180 2.913707 4.140006 5.101903 1.106473 7.224021 8.340867 5.960129 6.166929 5.590754 6.019256 7.751251 7.040649 6.589197 7.582595 2.977278 3.709246 4.940446 4.729620 5.738364 1.779324 0.000000 4.114980 4.467432 4.466236 5.321684 5.966129 6.589913 2.771012 6.810059 2.177180 3.527660 2.898518 3.671973 1.104965 5.571014 6.606928 5.541516 5.419363 6.336097 6.422305 7.462147 6.788102 6.854556 7.859420 4.039589 2.239864 3.809924 3.292645 4.516976 1.780564 1.783505 0.000000 4.781716 1.031044 6.127469 4.595915 7.259964 5.945406 4.104111 7.129818 5.269299 6.377030 2.674695 2.087537 5.676310 2.086829 2.655954 4.691489 3.762052 8.151585 7.634316 6.194858 6.095678 7.241068 8.072030 7.412500 2.942670 2.450210 2.980147 2.558196 6.121051 6.582165 5.011287 0.000000 5.741776 2.172465 6.932968 5.565596 7.895762 6.525548 5.272675 7.869464 6.290285 7.224893 4.232324 2.786826 6.704398 1.120659 2.183940 6.088535 4.542647 8.914930 7.911582 6.804160 6.231494 8.312905 8.640210 8.182067 4.707672 4.419020 3.106571 2.634441 6.752677 7.772782 6.231122 2.563714 0.000000 6.023713 2.101438 7.082766 6.262148 8.259329 7.379518 5.189733 8.530076 5.898198 7.022618 4.143188 2.734758 5.912484 1.108068 2.175828 6.786181 5.406166 9.180627 8.291315 7.861272 7.108627 8.945543 9.395444 7.873707 4.254626 4.663312 2.504695 3.147220 5.812178 6.964770 5.323526 2.973666 1.783959 0.000000 7.400256 2.730606 8.626141 7.435988 9.866779 8.737457 6.467410 9.926639 7.301236 8.583754 5.061873 4.129047 7.188258 2.182437 1.104008 7.618619 6.567870 10.745988 10.112837 9.029911 8.714784 10.111713 10.859635 9.499883 4.861534 5.189426 4.336543 4.757430 7.346988 8.091933 6.316053 2.949807 3.104430 2.524245 0.000000 7.173987 2.780667 8.507384 6.858418 9.569406 8.031341 6.534343 9.366923 7.624060 8.754471 5.130679 4.166599 7.855069 2.196295 1.107386 6.997522 5.877018 10.523931 9.812644 8.126049 8.022171 9.554487 10.216494 9.762736 5.255272 4.960360 4.718576 4.441677 8.118401 8.797718 7.097429 2.518678 2.554591 3.105421 1.789457 0.000000 7.935287 3.447395 9.157599 7.812208 10.247047 8.905156 7.217771 10.233085 8.129387 9.269995 5.933240 4.672091 8.194079 2.190795 1.104991 8.152321 6.811655 11.221018 10.331754 9.121588 8.701163 10.567280 11.054216 10.197901 6.013552 6.061410 4.844072 4.933430 8.220536 9.196839 7.469857 3.692071 2.510989 2.521118 1.795308 1.786017 0.000000 0.9185844 0.2898751 0.2311705 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8194 LenP2D= 26642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.22D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -616.844034631406 -616.953839854128 -0.109805222721 -617.184353052370 -0.230513198242 -617.192048026037 -0.007694973667 -617.211739889329 -0.019691863292 -617.212168297171 -0.000428407842 -617.212187181063 -0.000018883892 -617.212189052372 -0.000001871309 -617.212258434022 -0.000069381651 -617.212258501622 -0.000000067600 -617.212258744373 -0.000000242751 -617.212258822158 -0.000000077785 -617.212258832944 -0.000000010786 -617.212258833040 -0.000000000096 -617.212258833041 -0.000000000001 -617.212258833053 -0.000000000012 -617.212258833 16 6.150592308888e+02 -3.464503403919e+03 1.216887416523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50657117e-01 1.24677488e+00 -8.72108867e-02 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 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 1 1 1 1 0.009025197 0.022517062 -0.007080521 -0.001163242 -0.013461623 0.003606025 0.017551027 0.002783331 -0.002158864 -0.001911978 0.005112857 0.004398584 0.000911303 -0.000425319 -0.000775559 0.001633347 -0.001725040 -0.001555684 -0.016225646 -0.002085303 0.009005434 0.003306508 0.003119717 0.000211158 0.004908022 -0.015114991 -0.005220062 0.009545118 -0.009906914 -0.005120513 -0.008905968 -0.002502618 0.001162923 0.005673258 -0.003873854 0.008869912 -0.005299661 -0.008050057 0.000362311 -0.011992676 0.001392876 0.002662999 -0.005681698 0.000047596 -0.000677601 -0.001194659 0.007309557 0.008780447 -0.007339925 0.003458868 0.000560489 0.005022423 -0.004366730 -0.000085120 0.003596172 0.002501643 -0.008446377 -0.001998409 0.005615342 0.003381129 -0.001292733 0.000548596 -0.006824674 0.001289471 -0.000566039 0.007034220 0.005027312 0.004026498 -0.001857784 0.003017774 -0.004666800 -0.001617652 -0.003839519 -0.003704464 0.001016024 -0.001060928 0.007181269 0.004465363 -0.001458818 -0.004140371 -0.002897721 0.009913280 0.008094698 -0.010475274 -0.007893004 -0.003453912 -0.002573807 0.002758886 -0.004311164 -0.001745723 -0.004623075 -0.005305085 0.006491746 -0.001076162 0.006240121 0.009378014 0.003496334 0.009435808 -0.012902805 0.002913780 -0.006021825 -0.003190539 -0.001002044 -0.004333122 0.003661385 -0.000384833 0.006021836 0.004809506 -0.005244233 0.002607559 -0.004651391 0.022517062 0.006247441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.225591193305 -617.225599141725 -0.000007948420 -617.225599096533 0.000000045192 -617.225599165653 -0.000000069120 -617.225599166245 -0.000000000592 -617.225599166832 -0.000000000587 -617.225599166846 -0.000000000014 -617.225599166843 0.000000000004 -617.225599167 8 6.139484542356e+02 -3.430205085952e+03 1.200466014073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.34241 0.56534 -0.08866 0.14084 0.36945 -0.35830 -0.13222 -0.57785 0.23380 1.80048 -0.95777 0.42426 -0.18285 -0.38833 0.32901 -0.13914 -0.27394 0.55521 0.37278 -0.20525 0.45546 0.39228 0.26215 -0.01837 0.05132 -0.01747 0.02388 0.06144 -0.05453 0.02798 0.08246 -0.02083 0.03593 -0.05782 -0.03511 0.01342 0.03357 -0.10110 -0.04819 0.01183 0.00892 0.00325 0.00791 -0.00050 -0.00119 0.00445 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 37 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15920 0.83100 0.82472 0.72951 0.99716 0.97075 1.11268 0.15161 0.10846 0.37211 1.15937 0.83100 0.83489 0.76020 0.93198 1.15198 0.95703 0.12312 0.35040 0.17189 1.17432 0.81417 0.75405 0.30311 0.82431 0.90709 0.84996 -0.10948 -0.12963 0.17358 1.17430 0.81425 0.73261 0.63341 0.93607 0.77420 0.92915 0.14644 0.06343 0.18316 1.17424 0.81424 0.72053 0.65181 0.89675 0.87506 0.91094 0.18285 0.12160 0.18568 1.17428 0.81424 0.72240 0.63434 0.85420 0.89603 0.91199 0.05429 0.16336 0.18613 1.17430 0.81407 0.74641 0.34297 0.85521 0.84991 0.87949 -0.03728 -0.04215 0.18768 1.17430 0.81428 0.72227 0.62992 0.87666 0.86875 0.90953 0.13183 0.10581 0.19022 1.17432 0.81407 0.74340 0.41502 0.88450 0.88892 0.82860 -0.07953 -0.06578 0.20713 1.17427 0.81415 0.73555 0.56586 0.90017 0.90603 0.84584 0.19064 0.16398 0.28402 1.17423 0.81415 0.71907 0.67349 0.87424 0.92931 0.88194 0.12076 0.21140 0.14975 1.17438 0.81421 0.73438 0.61406 0.80263 0.92436 0.88747 0.03966 0.25084 0.12080 1.17419 0.81433 0.72179 0.72408 0.91721 0.89039 0.92102 0.22914 0.19944 0.23257 1.17435 0.81434 0.73295 0.60082 0.83728 0.92662 0.85760 0.04254 0.21273 0.12121 1.17425 0.81435 0.72545 0.68312 0.87684 0.92232 0.90646 0.15489 0.22126 0.20947 0.51372 0.26892 0.51645 0.26201 0.51271 0.26124 0.51101 0.28045 0.51348 0.27865 0.51231 0.27790 0.51291 0.28093 0.51502 0.26720 0.51609 0.23064 0.51095 0.24732 0.51399 0.28692 0.51508 0.25741 0.51402 0.30633 0.50954 0.26431 0.50978 0.26677 0.51175 0.27102 0.50712 0.25604 0.51331 0.31085 0.51608 0.27229 0.50883 0.25845 0.51067 0.28874 0.50997 0.27887 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 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 H H H H -0.257202 -0.271856 0.438524 -0.387020 -0.533689 -0.411270 0.229378 -0.423553 0.189356 -0.580501 -0.548342 -0.362793 -0.824144 -0.320424 -0.688427 0.217363 0.221547 0.226049 0.208540 0.207877 0.209794 0.206158 0.217787 0.253275 0.241735 0.199085 0.227511 0.179645 0.226148 0.223449 0.217231 0.236842 0.175832 0.211627 0.232719 0.200590 0.211157 0.00000 9.44575956e-02 1.18251552e+00 -1.01083514e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2401 3.0057 -0.0257 3.0153 -89.7744 -88.6505 -93.6272 0.2202 0.5177 2.3147 0.9096 2.0335 -2.9431 0.2202 0.5177 2.3147 44.0251 -8.8771 6.4416 12.8580 17.1233 -13.0636 4.8790 2.5139 2.5859 -2.3664 -4727.0654 -1503.1995 -275.7630 -14.1076 41.3942 27.1160 13.5712 4.5628 9.5873 -1035.2157 -840.4571 -299.0056 16.1183 -8.4795 15.4292 0 -617.2255992 3.098E-9 7.76E-6 0.6762823,1.5118567,-2.188139,0.1637291,0.3849094,1.7208882 C01 [X(C13H22N2)] 0.0944576 1.1825155 -0.0101084 @ -0.000007142 -0.000019631 0.000009280 0.000001182 -0.000002264 -0.000006833 0.000008777 0.000003693 0.000009688 -0.000003450 0.000002041 -0.000002650 -0.000003016 0.000008054 -0.000000273 -0.000003812 0.000006044 0.000003437 -0.000012363 0.000038015 -0.000009295 -0.000003158 0.000000685 0.000005054 0.000036535 -0.000021897 -0.000015965 -0.000010816 0.000010181 0.000007448 0.000010139 -0.000016287 0.000001491 -0.000010029 0.000004299 0.000000137 -0.000010973 -0.000001503 0.000002712 0.000000802 -0.000004064 0.000000469 -0.000003603 -0.000004274 -0.000003694 -0.000000627 0.000000121 0.000004866 -0.000002722 -0.000003005 0.000005177 0.000002262 0.000005345 0.000005874 0.000002246 0.000004984 0.000005228 -0.000003251 0.000002038 0.000006612 -0.000001228 0.000003590 0.000006250 -0.000003033 0.000003169 0.000006993 -0.000001359 0.000004687 0.000007628 0.000003045 0.000004241 -0.000003283 -0.000000416 -0.000001735 -0.000003460 -0.000003417 0.000000393 -0.000003045 0.000004151 -0.000001507 -0.000002623 0.000002616 -0.000000217 -0.000002844 0.000006348 0.000004459 -0.000004374 0.000003136 -0.000000449 -0.000004506 0.000005270 0.000000012 -0.000004925 -0.000001984 -0.000006210 0.000000752 0.000000374 -0.000002465 -0.000001223 0.000001804 -0.000001978 -0.000005525 0.000000996 -0.000006921 -0.000005846 -0.000002322 -0.000006358 -0.000003836 -0.000000961 -0.000005287 -0.000004896 184.15249999999997 AuxInfo=1/0/N:15,13,14,8,6,5,11,12,4,10,9,3,7,2,1/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5s6;s7;s3s9;s7;s2s11;s9;s2;s14;s4;s4;s5;s5;s6;s6;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000051067 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:15,13,14,8,6,5,11,12,4,10,9,3,7,2,1/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5s6;s7;s3s9;s7;s2s11;s9;s2;s14;s4;s4;s5;s5;s6;s6;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17665.inp" -scrdir="/scratch/" chk=000051067-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051067 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000075 0.000014 0.009106 0.003187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.683404e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.5650129917 194 448 194 57 57 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 37 37 37 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 0 184.15249999999997 AuxInfo=1/0/N:15,13,14,8,6,5,11,12,4,10,9,3,7,2,1/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5s6;s7;s3s9;s7;s2s11;s9;s2;s14;s4;s4;s5;s5;s6;s6;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680000 0.000000 1.403917 5.931097 0.000000 1.474979 4.757470 2.545676 0.000000 2.540397 7.141981 1.510485 3.027356 0.000000 2.485712 6.084768 2.875910 1.542713 2.532489 0.000000 1.411687 3.848986 2.300547 2.566773 3.735051 3.836778 0.000000 2.866146 7.216128 2.532168 2.542122 1.549684 1.545724 4.253151 0.000000 2.273635 4.857605 2.306269 3.699389 3.795819 4.710744 1.407151 4.742632 0.000000 2.257938 6.025312 1.399530 3.678111 2.652458 4.247978 2.293430 3.883429 1.443163 0.000000 2.557018 2.491175 3.736577 3.081705 5.077749 4.559713 1.506131 5.314360 2.641564 3.776341 0.000000 3.366434 1.477214 4.538422 3.685101 5.764840 4.972391 2.564275 5.992578 3.573843 4.638317 1.551784 0.000000 3.743446 5.124520 3.767723 5.114957 5.215127 6.204592 2.607325 6.237525 1.509871 2.633367 3.279442 4.071150 0.000000 5.776617 1.479061 6.974673 5.782129 8.097995 6.930729 5.054064 8.174833 5.985049 7.088407 3.849558 2.494081 6.188259 0.000000 7.090744 2.486935 8.348900 6.981714 9.484465 8.172855 6.327152 9.456915 7.278919 8.456683 4.971200 3.840782 7.367317 1.538530 0.000000 2.122395 5.039399 3.120457 1.110691 3.580572 2.179216 2.965254 2.881715 4.099140 4.158781 3.283724 4.171331 5.437756 6.202368 7.242574 0.000000 2.113838 3.950247 3.364550 1.105555 3.952212 2.188484 2.790145 3.499003 4.090876 4.342493 2.822470 3.018302 5.373304 4.846154 6.023789 1.786895 0.000000 3.374827 8.032678 2.150996 3.961185 1.105772 3.495602 4.411659 2.198194 4.205920 2.888017 5.825316 6.655032 5.496441 9.052968 10.428131 4.324836 4.954769 0.000000 3.124323 7.421615 2.160793 3.584308 1.111134 2.869056 4.261798 2.173070 4.267775 3.114790 5.576987 6.003518 5.621721 8.212068 9.661877 4.345594 4.317196 1.773750 0.000000 3.422506 6.487341 3.933302 2.165918 3.504222 1.106037 4.695257 2.198852 5.688743 5.302245 5.192718 5.556736 7.165572 7.285068 8.405025 2.430436 2.561046 4.360810 3.836080 0.000000 2.839409 6.102248 3.127720 2.181862 2.744243 1.107884 4.105406 2.178832 4.904451 4.418626 4.831089 4.934835 6.357494 6.752109 8.074531 3.088018 2.458342 3.797330 2.638161 1.784855 0.000000 3.129912 7.432091 2.891462 2.758747 2.192542 2.179904 4.399451 1.108476 4.897226 4.122334 5.392706 6.298683 6.345271 8.523382 9.715580 2.655586 3.809936 2.479256 3.086411 2.551398 3.092816 0.000000 3.921203 8.166141 3.478043 3.504066 2.189868 2.191671 5.317591 1.105757 5.753659 4.781178 6.372384 6.949149 7.237726 9.038911 10.328105 3.843106 4.350272 2.591366 2.432884 2.513179 2.545607 1.782935 0.000000 3.311042 7.009225 2.216538 4.683666 3.038965 5.066069 3.347754 4.455868 2.265048 1.090260 4.798740 5.623427 2.997681 8.030241 9.410916 5.145368 5.391001 2.928162 3.366815 6.129492 5.182795 4.693565 5.213255 0.000000 3.422718 2.688882 4.421477 4.092100 5.852790 5.582364 2.143797 6.204001 2.814736 4.155045 1.104499 2.159289 2.941334 4.077090 5.014839 4.151173 3.907391 6.478352 6.399690 6.222818 5.892767 6.185828 7.287721 5.065695 0.000000 2.772950 2.709238 4.084807 2.800097 5.260725 4.336151 2.166383 5.183774 3.441523 4.392313 1.111274 2.179459 4.208137 4.116692 5.044551 2.687607 2.502966 6.016402 5.870981 4.764864 4.788327 5.115645 6.230231 5.450070 1.769136 0.000000 3.754699 2.107184 4.682215 4.379981 5.966074 5.556700 2.809030 6.445945 3.416199 4.521170 2.177257 1.107028 3.638260 2.732659 4.147970 4.983932 3.832759 6.806710 6.084794 6.270507 5.384212 6.840215 7.382581 5.382608 2.487845 3.088332 0.000000 3.119403 2.177019 4.303285 3.160034 5.315300 4.236781 2.796728 5.410363 3.915467 4.687599 2.196531 1.121321 4.706479 2.808400 4.227306 3.839190 2.331192 6.306086 5.436225 4.774131 4.054259 5.850268 6.274086 5.691765 3.090760 2.570113 1.782805 0.000000 4.318961 5.419384 4.233078 5.712575 5.599535 6.686109 3.272883 6.749526 2.179855 3.050078 3.919600 4.345376 1.107830 6.268904 7.504896 6.196286 5.885074 5.904101 5.803217 7.695446 6.664170 7.007400 7.682777 3.221649 3.653727 4.954584 3.653384 4.923160 0.000000 4.377632 6.101968 4.174706 5.762783 5.523385 6.791458 3.384979 6.603845 2.172179 2.913707 4.140006 5.101903 1.106473 7.224021 8.340867 5.960129 6.166930 5.590754 6.019256 7.751251 7.040648 6.589197 7.582595 2.977278 3.709247 4.940446 4.729620 5.738364 1.779324 0.000000 4.114979 4.467432 4.466235 5.321684 5.966129 6.589912 2.771012 6.810059 2.177180 3.527661 2.898517 3.671973 1.104966 5.571014 6.606929 5.541515 5.419363 6.336097 6.422305 7.462147 6.788102 6.854555 7.859421 4.039589 2.239864 3.809924 3.292645 4.516976 1.780564 1.783505 0.000000 4.781716 1.031044 6.127469 4.595915 7.259964 5.945406 4.104111 7.129818 5.269298 6.377030 2.674695 2.087537 5.676311 2.086830 2.655954 4.691488 3.762051 8.151585 7.634316 6.194858 6.095678 7.241068 8.072030 7.412500 2.942670 2.450210 2.980147 2.558196 6.121051 6.582165 5.011286 0.000000 5.741776 2.172464 6.932967 5.565596 7.895762 6.525547 5.272674 7.869464 6.290285 7.224892 4.232324 2.786826 6.704398 1.120659 2.183940 6.088534 4.542646 8.914930 7.911582 6.804160 6.231493 8.312904 8.640210 8.182067 4.707671 4.419020 3.106571 2.634440 6.752677 7.772781 6.231122 2.563713 0.000000 6.023714 2.101439 7.082766 6.262148 8.259330 7.379519 5.189733 8.530076 5.898198 7.022618 4.143188 2.734758 5.912484 1.108068 2.175828 6.786181 5.406166 9.180627 8.291316 7.861273 7.108628 8.945543 9.395445 7.873707 4.254625 4.663313 2.504696 3.147220 5.812178 6.964770 5.323526 2.973666 1.783959 0.000000 7.400257 2.730606 8.626141 7.435989 9.866779 8.737457 6.467410 9.926640 7.301236 8.583754 5.061873 4.129047 7.188259 2.182437 1.104008 7.618619 6.567870 10.745988 10.112837 9.029912 8.714785 10.111713 10.859635 9.499883 4.861534 5.189426 4.336543 4.757430 7.346988 8.091933 6.316053 2.949808 3.104430 2.524245 0.000000 7.173987 2.780667 8.507384 6.858419 9.569406 8.031341 6.534344 9.366923 7.624059 8.754472 5.130679 4.166600 7.855070 2.196295 1.107386 6.997521 5.877018 10.523932 9.812645 8.126049 8.022171 9.554487 10.216494 9.762736 5.255271 4.960361 4.718576 4.441676 8.118402 8.797718 7.097429 2.518678 2.554592 3.105421 1.789458 0.000000 7.935287 3.447396 9.157600 7.812208 10.247047 8.905156 7.217772 10.233086 8.129387 9.269995 5.933240 4.672091 8.194080 2.190795 1.104990 8.152321 6.811655 11.221018 10.331755 9.121588 8.701163 10.567281 11.054217 10.197902 6.013552 6.061411 4.844072 4.933430 8.220536 9.196840 7.469857 3.692071 2.510990 2.521118 1.795307 1.786017 0.000000 C13H22N2 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 0 184.15249999999997 AuxInfo=1/0/N:15,13,14,8,6,5,11,12,4,10,9,3,7,2,1/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CCCC3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5s6;s7;s3s9;s7;s2s11;s9;s2;s14;s4;s4;s5;s5;s6;s6;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9185844 0.2898751 0.2311705 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= 9045 NPrTT= 44932 LenC2= 8194 LenP2D= 26642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.22D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -616.887959857516 -616.980632011673 -0.092672154157 -617.189079356003 -0.208447344329 -617.196221880157 -0.007142524154 -617.224921251320 -0.028699371164 -617.225468033718 -0.000546782397 -617.225493707804 -0.000025674086 -617.225496693216 -0.000002985412 -617.225614250164 -0.000117556948 -617.225614078345 0.000000171818 -617.225614643300 -0.000000564955 -617.225614723686 -0.000000080386 -617.225614736275 -0.000000012589 -617.225614736377 -0.000000000102 -617.225614736400 -0.000000000023 -617.225614736391 0.000000000009 -617.225614736 16 6.139483924136e+02 -3.430204991845e+03 1.200465971703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616175. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.01D+02 8.58D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 5.39D+01 2.64D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 9.73D-02 2.56D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 1.83D-05 3.31D-04. 50 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 1.30D-09 3.32D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 6.27D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 497 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.575 1.879 161.867 8.870 -4.506 111.629 269.915 -0.840 270.009 22.967 -12.805 193.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2079.500S 2017-05-16T07:27:41.000+02:00 -14.02300 -13.97158 -9.93537 -9.91362 -9.91128 -9.90499 -9.90307 -9.90141 -9.89778 -9.89622 -9.89320 -9.88088 -9.87437 -9.87338 -9.85977 -0.88117 -0.81362 -0.74307 -0.71061 -0.69583 -0.67020 -0.64868 -0.61270 -0.60503 -0.56721 -0.54102 -0.53906 -0.52037 -0.48579 -0.46132 -0.43331 -0.42423 -0.41563 -0.39778 -0.39077 -0.38897 -0.38240 -0.37983 -0.36569 -0.35518 -0.35448 -0.34354 -0.34029 -0.32396 -0.31760 -0.31086 -0.31014 -0.30293 -0.29803 -0.29372 -0.28948 -0.28387 -0.28131 -0.27441 -0.17900 -0.16163 -0.15211 0.01582 0.05276 0.06722 0.08189 0.08573 0.09270 0.10136 0.10816 0.11213 0.11476 0.11991 0.12908 0.14399 0.14549 0.14743 0.15311 0.15630 0.16155 0.16524 0.17116 0.17365 0.17808 0.18081 0.18415 0.19111 0.19447 0.19923 0.20275 0.20583 0.21449 0.21589 0.21802 0.22086 0.23008 0.23994 0.24404 0.26353 0.26380 0.27362 0.27464 0.28209 0.28271 0.28997 0.30106 0.30794 0.31169 0.32090 0.32792 0.33588 0.33939 0.35165 0.36429 0.37087 0.38214 0.38793 0.39310 0.40096 0.40603 0.42194 0.42664 0.43680 0.44373 0.45564 0.47162 0.47515 0.48158 0.49727 0.51037 0.52044 0.53253 0.55646 0.58314 0.59143 0.60881 0.62306 0.63660 0.66297 0.69395 0.72820 0.74792 0.78046 0.79136 0.80578 0.81516 0.86840 0.86885 0.90481 0.91870 0.92738 0.94548 0.95653 0.96634 0.98069 0.98967 1.00317 1.01803 1.04164 1.04631 1.07264 1.07802 1.08632 1.09040 1.10465 1.10577 1.12166 1.12499 1.13613 1.14795 1.16099 1.16798 1.17873 1.21690 1.23838 1.26509 1.27645 1.31606 1.34511 1.38063 1.40919 1.45264 1.54408 1.55807 22.41197 22.49536 22.53244 22.54439 22.59382 22.60188 22.63318 22.64417 22.65706 22.67306 22.68285 22.71903 22.81784 31.51381 31.55940 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 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 H H H H -0.257283 -0.271846 0.438552 -0.387003 -0.533698 -0.411324 0.229387 -0.423494 0.189343 -0.580483 -0.548330 -0.362803 -0.824137 -0.320421 -0.688434 0.217368 0.221550 0.226047 0.208541 0.207883 0.209810 0.206148 0.217782 0.253276 0.241733 0.199081 0.227514 0.179644 0.226146 0.223450 0.217233 0.236842 0.175830 0.211626 0.232721 0.200592 0.211158 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 N N C C C C C C C C C C C C C -0.257283 -0.035004 0.438552 0.051915 -0.099110 0.006369 0.229387 0.000437 0.189343 -0.327207 -0.107515 0.044354 -0.157308 0.067035 -0.043964 0.00000 -7.93420787e-02 -1.18368464e+00 -3.35520886e-03 1.86574965e+02 1.87901953e+00 1.61866640e+02 8.86976187e+00 -4.50622518e+00 1.11628726e+02 -5.4862 -0.0004 -0.0003 0.0003 1.3897 9.4520 31.4870 51.0695 56.3406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2099 50.9521 56.2572 61.5858 89.5888 96.7426 124.6588 138.5394 169.5542 196.0898 230.1512 256.9981 276.9371 286.6040 309.8838 331.3422 365.2314 419.6671 451.5653 455.0782 515.6892 578.1001 619.2741 638.5409 651.0130 688.1808 728.0019 777.2340 794.2458 810.4156 817.6165 830.9536 871.6757 908.5495 923.5893 946.4019 971.3419 979.5129 1016.9203 1038.2734 1040.0725 1047.8817 1087.7011 1094.1636 1105.7065 1114.3670 1140.9469 1148.5954 1152.7819 1167.2897 1171.1098 1205.8993 1210.4986 1250.2467 1256.6142 1263.8054 1276.7296 1285.3485 1314.6912 1330.5514 1336.3038 1344.0815 1349.8629 1361.7454 1378.2292 1391.4483 1400.0234 1419.8791 1431.1206 1445.3080 1462.4507 1466.2752 1469.8581 1471.0610 1472.8382 1473.3431 1479.8856 1481.1159 1486.5174 1495.3241 1500.2173 1526.3685 1592.6822 2838.0958 2850.6970 2947.2690 2949.7245 2954.1920 2963.5837 2978.0191 2982.8669 2987.5105 2998.2900 3012.8101 3029.7798 3031.6621 3035.8421 3047.4425 3051.7787 3056.6719 3066.2876 3070.2025 3092.4321 3194.7629 3414.5680 3.4952 1.8442 1.4775 1.5479 2.8149 2.9352 2.9364 2.1408 3.0974 2.4770 3.2337 1.1299 2.8727 2.6391 1.9588 3.0607 3.1636 3.9623 2.6533 2.9440 2.6994 3.7815 2.8488 3.6248 1.6654 2.7178 2.5148 1.5690 1.3220 1.2023 2.0036 1.4665 2.2679 1.7633 1.4247 2.3643 2.1441 1.4606 3.3481 1.8326 1.7666 2.3665 1.6315 1.5974 1.8354 2.1785 2.0683 1.4118 2.7554 1.3094 1.7924 3.3182 1.5326 1.2637 1.2062 1.2143 1.1589 1.3172 1.5327 1.3437 1.4535 1.5968 1.5415 2.9969 1.3665 1.2764 1.2782 2.8494 3.6939 1.2346 1.1004 1.0823 1.0946 1.0738 1.0898 1.0611 1.1132 1.0828 1.0978 1.1410 1.0894 6.6529 6.3718 1.0718 1.0719 1.0687 1.0667 1.0680 1.0378 1.0375 1.0628 1.0617 1.0859 1.0851 1.0918 1.0940 1.0969 1.0990 1.0931 1.1043 1.0976 1.0979 1.1002 1.0975 1.0738 0.0020 0.0028 0.0028 0.0035 0.0133 0.0162 0.0269 0.0242 0.0525 0.0561 0.1009 0.0440 0.1298 0.1277 0.1108 0.1980 0.2486 0.4112 0.3188 0.3592 0.4229 0.7446 0.6437 0.8708 0.4159 0.7584 0.7853 0.5584 0.4914 0.4653 0.7891 0.5966 1.0153 0.8576 0.7160 1.2477 1.1919 0.8256 2.0399 1.1640 1.1259 1.5310 1.1373 1.1268 1.3221 1.5939 1.5863 1.0974 2.1574 1.0512 1.4484 2.8430 1.3232 1.1638 1.1222 1.1427 1.1130 1.2821 1.5608 1.4016 1.5292 1.6997 1.6549 3.2743 1.5293 1.4561 1.4761 3.3845 4.4575 1.5195 1.3866 1.3709 1.3934 1.3691 1.3929 1.3571 1.4364 1.3995 1.4292 1.5032 1.4445 9.1323 9.5229 5.0866 5.1323 5.4694 5.4683 5.4916 5.3704 5.4214 5.5716 5.5831 5.7516 5.8033 5.9048 5.9240 5.9561 6.0133 5.9981 6.0793 6.0803 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