Gaussian 09 GINC-KIMIK2029 CBGUSER 000036677 EM64L-G09RevD.01 4-May-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 258.16809999999987 0 1 AuxInfo=1/0/N:16,18,13,15,19,20,7,8,14,17,10,11,9,12,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:33OO1O1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s2s4;s9;;s1s3s11;s10;s5s10;s11;s13;s6s11;s15;s5s16;s6s18;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18183.inp" -scrdir="/scratch/" chk=000036677.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 000036677 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 11 13 13 14 15 15 16 16 17 18 18 19 20 8 12 9 12 7 9 25 14 19 17 20 8 21 22 23 24 10 13 14 12 15 17 16 26 27 18 28 19 29 30 20 31 32 33 1.4216 1.3616 1.2449 1.2212 1.4454 1.4006 1.0145 1.3518 1.3519 1.3519 1.3519 1.5177 1.0953 1.0942 1.0967 1.096 1.4522 1.3904 1.3857 1.4847 1.3739 1.369 1.3906 1.0867 1.085 1.3906 1.0847 1.3855 1.0839 1.0848 1.3855 1.084 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 14 17 4 4 4 8 8 21 1 1 1 7 7 23 2 2 4 9 9 13 12 12 15 1 1 3 10 10 16 5 5 10 11 11 18 13 13 19 6 6 11 15 15 20 5 5 16 6 6 18 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 9 25 25 19 20 8 21 22 21 22 22 7 23 24 23 24 24 4 10 10 13 14 14 15 17 17 3 11 11 16 26 26 10 27 27 18 28 28 19 29 29 11 30 30 20 31 31 16 32 32 18 33 33 116.0632 123.6377 116.2739 119.9694 116.366 116.3682 111.5545 108.4023 107.4954 110.1517 110.4363 108.7064 109.4103 109.2902 109.5164 110.026 109.4699 109.1137 122.3322 120.578 117.0807 121.0425 121.0598 117.8976 119.8761 119.8913 120.2326 125.9692 110.764 123.2668 119.7363 121.1787 119.0845 124.0518 113.1522 122.7749 118.5689 122.6199 118.8009 117.9077 121.0144 121.0779 122.8819 114.6525 122.4653 117.9158 120.9996 121.0839 124.0406 115.1786 120.7807 124.0325 115.1798 120.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 9 9 9 25 25 25 7 7 25 25 19 19 14 14 20 20 17 17 4 4 4 21 21 21 22 22 22 2 2 4 4 9 9 14 14 9 9 13 13 15 15 17 17 12 12 17 17 12 12 15 15 10 10 26 26 11 11 28 28 13 13 29 29 15 15 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 8 8 8 12 12 7 7 7 7 7 7 9 9 9 9 14 14 19 19 17 17 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 7 23 24 3 11 8 21 22 8 21 22 2 10 2 10 10 27 16 32 11 30 18 33 1 23 24 1 23 24 1 23 24 13 14 13 14 16 26 16 26 5 27 5 27 1 3 1 3 18 28 18 28 6 30 6 30 19 29 19 29 20 31 20 31 5 32 5 32 6 33 6 33 -179.9964 59.4725 -60.0077 -0.0018 -179.9429 89.9912 -31.4614 -148.8013 -86.0301 152.5173 35.1774 0.0104 -178.892 175.8919 -3.0105 -0.0044 -178.3716 -0.0074 -179.9747 -0.0094 179.8333 -0.0019 179.9141 -61.5134 58.5679 178.4694 58.9185 178.9999 -61.0987 179.0058 -60.9128 58.9886 -25.8879 154.0873 153.0348 -26.99 179.9605 -0.3066 -0.0155 179.7175 -179.9602 -1.7459 0.0157 178.2301 29.9492 -149.9938 -150.0943 29.9627 179.9595 1.1436 0.0032 -178.8127 -179.9475 0.222 0.0088 -179.8217 0.0049 179.9284 -179.7336 0.1898 -0.0134 -179.722 178.8485 -0.8601 0.007 179.9726 -179.9164 0.0492 0.0133 -179.8982 179.7215 -0.1899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9349 LenP2D= 30062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.22D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00233 0.00322 0.00585 0.00954 0.01359 0.01793 0.01989 0.01999 0.02220 0.02227 0.02238 0.02248 0.02268 0.02277 0.02285 0.02294 0.02296 0.02317 0.02323 0.02418 0.02456 0.02517 0.03321 0.04677 0.04728 0.05522 0.05657 0.05717 0.06034 0.09653 0.11147 0.12932 0.13621 0.15487 0.15741 0.15958 0.15996 0.15998 0.16002 0.16003 0.16007 0.16090 0.21104 0.22005 0.22053 0.22415 0.22851 0.23179 0.23289 0.23443 0.23576 0.23862 0.24748 0.24982 0.25102 0.26114 0.26544 0.29916 0.32366 0.34065 0.34191 0.34330 0.34430 0.35139 0.35211 0.35382 0.35400 0.35418 0.35476 0.35518 0.35617 0.35681 0.39035 0.39796 0.41551 0.43691 0.44521 0.45055 0.45261 0.46245 0.46734 0.47536 0.48586 0.49002 0.50729 0.51846 0.53357 0.53755 0.54022 0.55506 0.84745 0.92922 RFO step: Lambda=-1.42418781D-08. 1 2 0.00085470 0.00000065 0.00000023 0.00000002 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 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 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 2.79415 2.64143 2.40236 2.37138 2.77495 2.62378 1.92958 2.57876 2.58165 2.57601 2.58665 2.90078 2.08447 2.09117 2.08986 2.09063 2.85122 2.67962 2.68357 2.81538 2.68342 2.68338 2.66210 2.06850 2.07485 2.66559 2.06935 2.67476 2.06768 2.06992 2.67460 2.06774 2.07054 2.07140 2.05545 2.13450 2.06389 2.07883 2.04781 2.04318 1.97865 1.86985 1.91263 1.90604 1.89862 1.89647 1.84847 1.91094 1.90384 1.97361 1.93356 1.89227 2.14022 2.11644 2.02652 2.05895 2.16906 2.05455 2.13453 2.07449 2.07416 2.15022 1.93010 2.20286 2.08178 2.06854 2.13284 2.16021 2.00013 2.12227 2.06332 2.09380 2.12605 2.07135 2.11504 2.09680 2.15299 2.03947 2.09072 2.07593 2.11026 2.09700 2.15012 2.02057 2.11248 2.15677 2.01747 2.10894 2.89585 0.76260 -1.30553 0.02450 -3.11655 1.74016 -0.36379 -2.41830 -1.28315 2.89608 0.84157 -0.00249 3.13661 3.01985 -0.12424 0.00785 -3.09798 0.01828 -3.13065 0.00013 3.14126 0.00106 -3.14076 -1.16474 0.92798 3.05632 0.91860 3.01132 -1.14352 2.98591 -1.20456 0.92378 -0.32711 2.77566 2.81694 -0.36347 3.13498 0.00143 0.02962 -3.10393 -3.13457 -0.03116 -0.03170 3.07171 0.05502 -3.08601 -3.08908 0.05308 3.14158 0.00273 0.00249 -3.13636 -3.14110 0.00097 -0.00192 3.14015 -0.00611 3.13619 3.12714 -0.01375 -0.00141 3.13929 3.13739 -0.00509 -0.01912 3.13019 3.12178 -0.01210 -0.00040 3.14142 -3.14111 0.00072 0.00006 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00087 -0.00089 -0.00082 0.00022 0.00020 0.00089 0.00093 0.00097 0.00091 0.00094 0.00099 -0.00015 -0.00006 -0.00016 -0.00007 0.00001 0.00006 0.00006 0.00004 -0.00002 -0.00005 -0.00005 0.00001 -0.00031 -0.00036 -0.00028 -0.00040 -0.00046 -0.00037 -0.00043 -0.00049 -0.00041 -0.00087 -0.00099 -0.00095 -0.00107 -0.00003 0.00003 0.00009 0.00014 0.00004 -0.00002 -0.00008 -0.00014 0.00012 0.00009 0.00002 0.00000 -0.00008 -0.00012 0.00001 -0.00002 0.00013 0.00017 0.00004 0.00008 -0.00002 0.00000 -0.00008 -0.00006 -0.00008 -0.00007 -0.00004 -0.00004 -0.00006 -0.00003 -0.00008 -0.00005 0.00010 0.00003 0.00010 0.00002 0.00009 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 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-0.00014 0.00010 -0.00017 0.00007 0.00023 0.00014 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00008 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00007 0.00010 -0.00001 -0.00001 0.00001 -0.00008 -0.00013 0.00013 0.00003 0.00008 -0.00004 0.00003 -0.00008 -0.00010 0.00005 0.00006 0.00003 0.00004 0.00005 -0.00009 0.00006 -0.00011 0.00004 0.00006 -0.00001 -0.00005 -0.00006 0.00009 -0.00003 -0.00004 0.00004 -0.00001 -0.00001 0.00007 -0.00006 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00122 -0.00125 -0.00119 0.00026 0.00028 0.00095 0.00104 0.00109 0.00073 0.00083 0.00088 -0.00030 -0.00023 -0.00007 0.00000 0.00001 0.00003 0.00004 0.00005 -0.00010 0.00002 0.00007 -0.00010 -0.00044 -0.00049 -0.00036 -0.00063 -0.00068 -0.00055 -0.00061 -0.00066 -0.00054 -0.00102 -0.00118 -0.00109 -0.00125 -0.00004 -0.00002 0.00011 0.00013 0.00008 0.00006 -0.00008 -0.00010 0.00033 0.00036 0.00024 0.00027 -0.00015 -0.00008 -0.00006 0.00001 0.00019 0.00006 0.00010 -0.00003 -0.00007 -0.00005 -0.00010 -0.00007 0.00003 0.00007 -0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00004 0.00013 -0.00007 0.00010 2.79438 2.64157 2.40232 2.37140 2.77491 2.62379 1.92959 2.57874 2.58166 2.57597 2.58665 2.90071 2.08448 2.09119 2.08986 2.09061 2.85125 2.67961 2.68357 2.81535 2.68342 2.68344 2.66211 2.06850 2.07485 2.66557 2.06932 2.67476 2.06768 2.06993 2.67461 2.06775 2.07054 2.07140 2.05528 2.13443 2.06398 2.07883 2.04780 2.04320 1.97857 1.86973 1.91277 1.90607 1.89870 1.89643 1.84850 1.91086 1.90374 1.97366 1.93362 1.89231 2.14026 2.11649 2.02643 2.05901 2.16896 2.05459 2.13459 2.07447 2.07412 2.15016 1.93020 2.20282 2.08174 2.06859 2.13283 2.16020 2.00021 2.12221 2.06336 2.09376 2.12606 2.07136 2.11504 2.09679 2.15301 2.03948 2.09070 2.07592 2.11027 2.09699 2.15012 2.02056 2.11248 2.15676 2.01747 2.10895 2.89463 0.76134 -1.30672 0.02476 -3.11627 1.74111 -0.36275 -2.41721 -1.28242 2.89691 0.84245 -0.00279 3.13638 3.01977 -0.12424 0.00786 -3.09795 0.01832 -3.13061 0.00003 3.14128 0.00112 -3.14085 -1.16518 0.92749 3.05596 0.91798 3.01065 -1.14407 2.98530 -1.20522 0.92324 -0.32813 2.77448 2.81585 -0.36472 3.13494 0.00141 0.02973 -3.10380 -3.13449 -0.03110 -0.03178 3.07161 0.05535 -3.08566 -3.08883 0.05334 3.14143 0.00265 0.00243 -3.13635 -3.14091 0.00103 -0.00182 3.14012 -0.00618 3.13614 3.12704 -0.01382 -0.00137 3.13936 3.13735 -0.00509 -0.01912 3.13018 3.12175 -0.01214 -0.00044 3.14156 -3.14119 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.003637 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.025206e-08 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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 11 13 13 14 15 15 16 16 17 18 18 19 20 8 12 9 12 7 9 25 14 19 17 20 8 21 22 23 24 10 13 14 12 15 17 16 26 27 18 28 19 29 30 20 31 32 33 1.4786 1.3978 1.2713 1.2549 1.4684 1.3884 1.0211 1.3646 1.3662 1.3632 1.3688 1.535 1.1031 1.1066 1.1059 1.1063 1.5088 1.418 1.4201 1.4898 1.42 1.42 1.4087 1.0946 1.098 1.4106 1.0951 1.4154 1.0942 1.0954 1.4153 1.0942 1.0957 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 7 7 9 14 17 4 4 4 8 8 21 1 1 1 7 7 23 2 2 4 9 9 13 12 12 15 1 1 3 10 10 16 5 5 10 11 11 18 13 13 19 6 6 11 15 15 20 5 5 16 6 6 18 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 9 25 25 19 20 8 21 22 21 22 22 7 23 24 23 24 24 4 10 10 13 14 14 15 17 17 3 11 11 16 26 26 10 27 27 18 28 28 19 29 29 11 30 30 20 31 31 16 32 32 18 33 33 117.7683 122.2979 118.252 119.1084 117.3306 117.0658 113.368 107.1347 109.5858 109.2081 108.7829 108.6599 105.9097 109.4887 109.082 113.0793 110.785 108.4193 122.6257 121.2631 116.111 117.9692 124.2782 117.7171 122.2997 118.8593 118.8408 123.1988 110.5868 126.2144 119.2771 118.5187 122.2025 123.7712 114.5992 121.5971 118.2198 119.9662 121.8139 118.6794 121.183 120.1376 123.3574 116.853 119.7896 118.9422 120.9088 120.149 123.1925 115.77 121.0361 123.5739 115.5926 120.8334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 9 9 9 25 25 25 7 7 25 25 19 19 14 14 20 20 17 17 4 4 4 21 21 21 22 22 22 2 2 4 4 9 9 14 14 9 9 13 13 15 15 17 17 12 12 17 17 12 12 15 15 10 10 26 26 11 11 28 28 13 13 29 29 15 15 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 8 8 8 12 12 7 7 7 7 7 7 9 9 9 9 14 14 19 19 17 17 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 7 23 24 3 11 8 21 22 8 21 22 2 10 2 10 10 27 16 32 11 30 18 33 1 23 24 1 23 24 1 23 24 13 14 13 14 16 26 16 26 5 27 5 27 1 3 1 3 18 28 18 28 6 30 6 30 19 29 19 29 20 31 20 31 5 32 5 32 6 33 6 165.92 43.6935 -74.8016 1.4036 -178.5654 99.7039 -20.8437 -138.5584 -73.519 165.9333 48.2186 -0.1426 179.7143 173.0245 -7.1187 0.4497 -177.5009 1.0476 -179.3732 0.0074 179.9809 0.0606 -179.9522 -66.7347 53.1694 175.1143 52.6321 172.5362 -65.5189 171.08 -69.0159 52.9289 -18.7423 159.0337 161.3988 -20.8253 179.6212 0.0819 1.6971 -177.8423 -179.5975 -1.7853 -1.8164 175.9959 3.1522 -176.8156 -176.991 3.0412 179.9994 0.1564 0.1426 -179.7004 -179.9717 0.0555 -0.1099 179.9173 -0.3499 179.6904 179.1718 -0.7879 -0.0807 179.8683 179.7593 -0.2918 -1.0954 179.3468 178.8647 -0.693 -0.0232 179.9903 -179.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16809999999987 AuxInfo=1/0/N:16,18,13,15,19,20,7,8,14,17,10,11,9,12,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:33OO1O1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s2s4;s9;;s1s3s11;s10;s5s10;s11;s13;s6s11;s15;s5s16;s6s18;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006635 0.000000 2.301943 5.281833 0.000000 2.870816 2.318735 4.847005 0.000000 6.473067 4.730724 8.244270 4.195738 0.000000 4.687977 6.242965 4.234191 7.265612 9.703999 0.000000 2.399654 2.871050 4.212518 1.445357 5.629530 7.042665 0.000000 1.421605 3.529515 2.718913 2.450346 6.453646 5.995326 1.517680 0.000000 3.147776 1.244897 5.332054 1.400608 3.735156 6.882551 2.508690 3.327664 0.000000 4.326516 2.344762 6.339473 2.433600 2.417708 7.600996 3.797899 4.554330 1.452181 0.000000 2.343476 4.347421 2.384328 4.960912 7.776805 2.389859 4.728474 3.662937 4.783243 5.641856 0.000000 1.361648 4.186260 1.221246 4.139580 7.464963 3.735052 3.663148 2.361359 4.375117 5.400501 1.484710 0.000000 4.932890 2.850339 6.846900 3.674329 2.795307 7.335951 4.938290 5.485508 2.474786 1.390426 5.703412 5.815177 0.000000 5.264982 3.562078 7.142913 2.862244 1.351844 8.825390 4.292151 5.183360 2.470880 1.385663 6.772750 6.350008 2.378296 0.000000 2.728368 3.671350 3.553700 4.714750 6.934350 2.795233 4.841859 4.127250 4.174250 4.807172 1.373930 2.474730 4.612040 6.038196 0.000000 6.219969 4.223229 8.004398 4.805629 2.417525 8.365206 6.161465 6.721530 3.743597 2.405274 6.866793 7.026816 1.390648 2.728595 5.726334 0.000000 3.559561 5.598920 2.898137 6.295405 9.108830 1.351914 5.939148 4.774815 6.126167 6.982014 1.368998 2.470710 6.952836 8.131515 2.378225 8.074461 0.000000 4.092238 4.564355 4.724780 5.940244 7.669721 2.417404 6.148180 5.502703 5.198023 5.636672 2.376697 3.743450 5.123642 6.919160 1.390574 6.079900 2.728501 0.000000 6.840704 4.947030 8.592675 4.959368 1.351915 9.462707 6.395931 7.085916 4.180639 2.728858 7.778602 7.721965 2.378495 2.297482 6.760808 1.385527 9.046196 7.268803 0.000000 4.852225 5.768037 4.942384 7.073416 9.029697 1.351938 7.089307 6.254420 6.450534 6.985297 2.696308 4.180606 6.508786 8.258226 2.378486 7.447398 2.297589 1.385470 8.635341 0.000000 2.652640 2.558217 4.631924 2.070841 6.070089 6.981274 1.095337 2.156041 2.638533 4.051030 4.820434 3.943337 5.079147 4.720163 4.875485 6.377162 5.962498 6.079024 6.741686 6.990267 0.000000 3.350414 3.831367 4.833066 2.058435 5.949493 8.019574 1.094176 2.158756 3.321720 4.454721 5.693081 4.499162 5.717025 4.652495 5.895401 6.844325 6.858434 7.220933 6.887438 8.135586 1.779253 0.000000 2.062487 4.196360 2.687607 2.702061 6.314130 6.343989 2.155487 1.096718 3.722789 4.708005 4.001270 2.637443 5.660766 5.140266 4.487341 6.767385 5.098766 5.875128 6.999791 6.626614 3.064883 2.502553 0.000000 2.064721 4.318380 2.697436 3.388086 7.493605 6.172424 2.147853 1.095956 4.279206 5.579581 4.007581 2.644423 6.510300 6.201813 4.722195 7.776904 4.894781 6.053052 8.154554 6.622209 2.491405 2.481453 1.786352 0.000000 3.545094 3.216270 5.235763 1.014509 3.784946 7.919211 2.101539 2.941870 2.100130 2.602262 5.583581 4.683537 3.913708 2.550363 5.358569 4.830437 6.920938 6.591537 4.724902 7.737043 2.933243 2.303932 2.821691 3.881731 0.000000 4.676612 2.628305 6.562231 4.032488 3.881865 6.512931 5.094560 5.477320 2.720117 2.163026 5.097321 5.445899 1.086696 3.377619 3.889144 2.141030 6.261257 4.222689 3.364220 5.602266 5.091576 6.005553 5.778571 6.440107 4.477588 0.000000 5.333063 3.917980 7.155294 2.620476 2.039171 9.308368 3.932368 4.959584 2.742589 2.173749 7.118960 6.479587 3.386260 1.085041 6.562064 3.810946 8.487515 7.577175 3.246127 8.871216 4.454353 4.047455 4.864800 5.905425 2.072125 4.313579 0.000000 2.481419 2.808347 3.864808 3.837290 5.861910 3.879559 4.210041 3.756626 3.177823 3.725265 2.161210 2.724059 3.575756 4.960722 1.084657 4.736667 3.377254 2.136229 5.725752 3.360306 4.304873 5.269294 4.089937 4.543462 4.457071 2.944783 5.516349 0.000000 6.889682 4.922300 8.586638 5.769980 3.390647 8.451185 7.076467 7.539673 4.630251 3.395132 7.221690 7.578642 2.159180 3.812181 5.981537 1.083903 8.330060 6.091283 2.155220 7.412730 7.236421 7.821963 7.605547 8.583273 5.851771 2.477463 4.893732 5.095284 0.000000 3.946884 6.334192 2.702755 6.794170 9.874007 2.056192 6.248984 4.949838 6.812748 7.761206 2.155302 2.716808 7.857949 8.846602 3.377239 9.004424 1.084805 3.812211 9.908212 3.257456 6.302827 7.064284 5.228235 4.856308 7.386130 7.225306 9.101428 4.301227 9.316461 0.000000 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-0.05626 -0.18735 0.15225 1.17423 0.81382 0.75906 0.40165 0.94898 0.90468 0.81622 -0.18245 -0.09006 0.20276 1.17449 0.81384 0.80496 0.20309 0.79599 0.91659 0.78722 0.12188 0.08131 0.12468 1.17438 0.81397 0.76063 0.51929 0.91484 0.93316 0.77574 0.16549 0.04514 0.18123 1.17434 0.81400 0.76165 0.53090 0.87530 0.95607 0.78535 0.16660 0.20803 0.21266 1.17436 0.81390 0.76240 0.51479 0.97337 0.92635 0.73306 0.17540 -0.01647 0.18662 1.17435 0.81410 0.75837 0.48841 0.88874 0.95818 0.79544 -0.02537 0.16108 0.16838 1.17435 0.81397 0.76531 0.53059 0.95723 0.90433 0.75509 0.17855 0.18462 0.19195 1.17434 0.81409 0.75717 0.48604 0.93717 0.93521 0.77102 0.01183 0.07991 0.23429 1.17440 0.81414 0.77233 0.48053 0.92057 0.88703 0.79322 0.18086 0.12014 0.20312 1.17440 0.81414 0.77239 0.47870 0.91828 0.92993 0.75273 0.14853 0.14029 0.20850 0.50940 0.22641 0.51648 0.25957 0.51659 0.26295 0.51568 0.25187 0.50018 0.18787 0.51440 0.21141 0.52364 0.22742 0.51497 0.21217 0.51697 0.23768 0.51781 0.20020 0.51795 0.24263 0.52099 0.22366 0.52146 0.22763 -3.8600 -0.3450 0.4493 3.9013 -144.4714 -89.9885 -124.9823 -1.6816 -4.9924 1.9932 -24.6574 29.8256 -5.1682 -1.6816 -4.9924 1.9932 -42.6910 5.7558 4.1921 -45.4972 12.1286 -31.1698 2.4400 2.0270 -14.5150 5.3405 -7693.1452 -1942.0123 -444.6715 -335.2936 57.2278 40.7865 9.9424 6.6626 13.7178 -1354.6015 -1243.8072 -455.4325 64.9190 -80.1901 13.0577 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 0 258.16809999999987 AuxInfo=1/0/N:16,18,13,15,19,20,7,8,14,17,10,11,9,12,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:33OO1O1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s2s4;s9;;s1s3s11;s10;s5s10;s11;s13;s6s11;s15;s5s16;s6s18;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.226045 0.000000 2.334391 5.466990 0.000000 2.947755 2.333927 4.778426 0.000000 6.668459 4.863590 8.063364 4.307920 0.000000 4.824094 6.578048 4.289359 7.286327 9.477932 0.000000 2.405602 2.863556 4.254388 1.468440 5.768021 7.183551 0.000000 1.478601 3.699832 2.785912 2.510127 6.610518 6.184991 1.535029 0.000000 3.308047 1.271272 5.346362 1.388447 3.852388 6.993954 2.502579 3.445029 0.000000 4.535368 2.425589 6.304829 2.459317 2.456270 7.612078 3.845605 4.707660 1.508802 0.000000 2.374431 4.549191 2.450195 4.960704 7.783559 2.450160 4.743042 3.757663 4.866342 5.737027 0.000000 1.397786 4.393242 1.254881 4.141107 7.451393 3.783432 3.708978 2.462899 4.454059 5.473397 1.489837 0.000000 5.218008 2.863739 6.946402 3.719970 2.840988 7.426065 4.990090 5.714422 2.508785 1.417994 5.907032 5.995985 0.000000 5.446049 3.708151 6.983585 2.953143 1.364620 8.695231 4.409580 5.315738 2.589713 1.420082 6.793578 6.344842 2.429090 0.000000 2.743116 3.771656 3.719220 4.834289 7.381710 2.856458 4.788029 4.217195 4.367441 5.190762 1.420007 2.548910 5.121194 6.428645 0.000000 6.503607 4.263270 8.051473 4.881587 2.446833 8.334998 6.246213 6.959296 3.805529 2.439049 7.035892 7.174994 1.408724 2.767786 6.284458 0.000000 3.690575 5.921884 2.926358 6.288727 8.840823 1.363166 6.081239 4.957477 6.207801 6.949509 1.419986 2.505626 7.007314 7.952812 2.445016 8.011850 0.000000 4.152873 4.731385 4.877737 6.089318 8.138609 2.453469 6.144816 5.627689 5.430982 6.050061 2.429072 3.817499 5.670046 7.334371 1.410567 6.680080 2.771973 0.000000 7.093685 5.054022 8.514782 5.072651 1.366152 9.290295 6.527726 7.300078 4.290008 2.781458 7.861288 7.787155 2.429349 2.332473 7.291833 1.415422 8.840139 7.828180 0.000000 4.971522 6.052349 5.060339 7.173045 9.139226 1.368798 7.180637 6.431560 6.637451 7.195731 2.766974 4.254661 6.813093 8.397443 2.434160 7.710877 2.330203 1.415338 8.808892 0.000000 2.571775 2.433970 4.706777 2.080260 6.202946 7.144975 1.103056 2.164992 2.569817 4.052155 4.763764 3.958873 5.016374 4.849022 4.563060 6.357833 6.153757 5.843857 6.818980 6.985277 0.000000 3.367142 3.781876 4.918069 2.114312 6.138795 8.186933 1.106597 2.162118 3.310859 4.509649 5.737110 4.579304 5.772133 4.803357 5.868255 6.948540 7.030841 7.234728 7.058550 8.246269 1.795098 0.000000 2.121406 4.379205 2.573955 2.777675 6.456681 6.367490 2.215915 1.105907 3.852878 4.866762 4.046069 2.644972 5.931867 5.247245 4.719898 7.047151 5.079746 6.105697 7.228335 6.768993 3.107633 2.602738 0.000000 2.116543 4.490806 2.958754 3.459137 7.660439 6.519952 2.187584 1.106316 4.399149 5.738044 4.177077 2.855243 6.736786 6.345865 4.737217 8.014694 5.268801 6.118950 8.373856 6.847624 2.551159 2.465219 1.794472 0.000000 3.553539 3.232076 5.000063 1.021090 3.876860 7.748133 2.149053 2.938073 2.085607 2.594454 5.474581 4.561893 3.956010 2.596421 5.501100 4.906447 6.708242 6.746990 4.828667 7.737010 2.990502 2.457925 2.817937 3.903192 0.000000 4.970893 2.526045 6.780277 4.014235 3.935104 6.795473 5.068519 5.696348 2.674063 2.165868 5.408752 5.709445 1.094602 3.418711 4.427583 2.196850 6.498676 4.832600 3.440340 6.043340 4.901301 5.965106 6.063583 6.651669 4.472664 0.000000 5.453667 4.081117 6.911519 2.711163 2.077281 9.145032 4.057920 5.026359 2.862330 2.203636 7.082346 6.409370 3.441046 1.097962 6.875297 3.863567 8.270135 7.919336 3.299635 8.965308 4.648509 4.218720 4.874122 5.990530 2.103504 4.348667 0.000000 2.392797 2.719958 4.033653 4.024288 6.721603 3.951386 4.017276 3.758868 3.450028 4.396898 2.183792 2.780472 4.411315 5.693856 1.095052 5.685742 3.440918 2.194856 6.689606 3.442187 3.670940 5.110691 4.408333 4.350669 4.799639 3.710295 6.125979 0.000000 7.212221 4.948215 8.715659 5.854373 3.424072 8.484224 7.165075 7.815224 4.692702 3.441458 7.460104 7.790833 2.185836 3.861188 6.601031 1.094168 8.333823 6.771153 2.180773 7.745972 7.193765 7.924973 7.938880 8.857803 5.943154 2.558634 4.956012 6.086392 0.000000 4.068404 6.669129 2.621899 6.705583 9.344280 2.099273 6.412588 5.117166 6.821000 7.571666 2.182122 2.706541 7.757573 8.451590 3.440029 8.734808 1.095356 3.867226 9.445736 3.313185 6.616561 7.264096 5.067755 5.324880 7.017666 7.351666 8.666920 4.350643 9.117459 0.000000 4.824617 4.699583 5.855931 6.398234 8.147830 3.429660 6.550404 6.261595 5.539935 6.062243 3.433286 4.725452 5.488224 7.410760 2.184636 6.446701 3.865300 1.094204 7.705826 2.180850 6.124391 7.644400 6.822602 6.783571 7.112975 4.526954 8.088047 2.549916 6.412111 4.960282 0.000000 8.139113 6.134265 9.460900 6.133195 2.090084 10.095711 7.595234 8.345446 5.385206 3.876471 8.803335 8.770752 3.433031 3.306303 8.241504 2.191601 9.707817 8.690878 1.095684 9.607426 7.908735 8.091918 8.216848 9.425977 5.822731 4.368162 4.161900 7.692501 2.529727 10.297691 8.538371 0.000000 6.049568 6.893480 6.124105 8.159448 9.861024 2.090784 8.217396 7.515752 7.528475 7.989887 3.862559 5.349185 7.456718 9.206634 3.436227 8.249470 3.303796 2.189757 9.407917 1.096140 7.977178 9.293064 7.858643 7.928025 8.727354 6.634579 9.844887 4.366159 8.148627 4.182304 2.526728 10.141345 0.000000 0.4852855 0.1856383 0.1510614 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9262 LenP2D= 29665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.33D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -929.703807468725 -929.542190098065 0.161617370659 -929.887786747579 -0.345596649513 -929.947173240691 -0.059386493112 -930.009276559247 -0.062103318555 -930.013328296113 -0.004051736866 -930.014393282446 -0.001064986333 -930.014509037806 -0.000115755360 -930.014524355625 -0.000015317818 -930.014614302060 -0.000089946436 -930.014613964863 0.000000337197 -930.014614587119 -0.000000622255 -930.014614644788 -0.000000057669 -930.014614689089 -0.000000044301 -930.014614693853 -0.000000004764 -930.014614693993 -0.000000000140 -930.014614694024 -0.000000000032 -930.014614693999 0.000000000025 -930.014614694 18 9.271733002393e+02 -5.072698358706e+03 1.764530379449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51862263e+00 -1.35718103e-01 1.76782890e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008987422 0.016199975 -0.012794670 0.021810551 0.007754946 -0.027657815 0.019960125 -0.038963668 0.027489562 -0.013523316 0.013114119 0.000104425 -0.008405134 -0.003559661 0.003924519 0.011819802 0.002049727 -0.000248805 0.001406572 0.005155975 -0.007361696 -0.008872887 -0.028936493 0.003894084 0.009676254 -0.026173243 0.008577158 -0.003194477 -0.002990980 0.008139192 -0.023130491 -0.035310736 0.004678517 0.005744430 0.039548097 -0.013211235 0.013160903 0.017463044 -0.007291697 -0.021011034 -0.010075715 0.010607398 -0.027220638 0.021364097 -0.005820297 0.006801142 0.009804373 -0.004045587 0.038141069 0.004236217 0.002268853 -0.012784269 0.006823484 -0.001529047 -0.020634143 0.003197312 0.011105265 0.015683164 0.015619371 -0.003246540 0.001904320 0.000852164 -0.005426804 0.001984914 -0.008633968 0.000360626 0.000920492 -0.003423970 0.007110053 0.005204952 -0.006387632 0.000953391 -0.003979321 0.002372618 0.004762896 0.005832410 -0.002284505 -0.004447593 0.000936051 -0.008754730 -0.001854470 -0.004436014 -0.006547215 -0.001762480 -0.000361156 0.006552361 0.000251797 0.001731396 -0.007891379 0.002384602 -0.003243342 0.005593702 -0.001585062 -0.005626393 0.004672132 0.003259082 0.002691490 0.007560183 -0.001587619 0.039548097 0.012993715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.041091661738 -930.041466416750 -0.000374755012 -930.041468653375 -0.000002236625 -930.041468503610 0.000000149766 -930.041425390143 0.000043113467 -930.041423386486 0.000002003656 -930.041425890067 -0.000002503581 -930.041425875905 0.000000014162 -930.041425905069 -0.000000029164 -930.041425905373 -0.000000000304 -930.041425905766 -0.000000000392 -930.041425905798 -0.000000000033 -930.041425905788 0.000000000011 -930.041425906 13 9.257073810005e+02 -5.010617945903e+03 1.734536630823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -18.816409 -18.770412 -18.749254 -14.048878 -14.019000 -14.010300 -10.041001 -10.022145 -9.976262 -9.961497 -9.960840 -9.956295 -9.950608 -9.949159 -9.947154 -9.941603 -9.940738 -9.935643 -9.934576 -9.928516 -1.019541 -0.962616 -0.942342 -0.884560 -0.876232 -0.864836 -0.758891 -0.754389 -0.728877 -0.715887 -0.704559 -0.637486 -0.606549 -0.592582 -0.583792 -0.576409 -0.555833 -0.534921 -0.506541 -0.490183 -0.471739 -0.467285 -0.459011 -0.448656 -0.446094 -0.427330 -0.414750 -0.407710 -0.407023 -0.400025 -0.384244 -0.380913 -0.378817 -0.370123 -0.366416 -0.356558 -0.352352 -0.349850 -0.345427 -0.339762 -0.314438 -0.276178 -0.272668 -0.267205 -0.259412 -0.252645 -0.242098 -0.238130 -0.228306 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2.779886 2.817766 2.715464 2.720201 2.861552 2.773232 2.800531 2.690847 2.785818 2.822641 2.926350 2.969670 2.968275 2.782884 2.897599 2.842089 2.857462 2.718901 2.647050 2.699713 2.686745 2.720116 2.794608 2.908416 3.118217 2.730191 3.082990 2.771439 3.046564 3.337611 3.538439 3.474771 3.656569 5.012975 5.207396 5.384313 57.410387 57.409301 57.408632 57.408138 57.407543 57.400828 57.398809 57.394371 57.401009 57.389817 57.391551 57.392978 57.385240 57.385409 80.073054 80.069890 80.069621 105.849869 105.840700 105.842403 9.257073810005D+02 PT5139.600S Thu May 4 22:34:46 2017 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 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.223686 -0.247577 -0.216586 -0.388899 0.015304 0.008522 -0.427596 -0.213470 0.195098 0.285334 0.251107 0.175969 -0.283874 -0.484895 -0.243792 -0.181676 -0.455988 -0.201075 -0.346338 -0.337880 0.264190 0.223948 0.220464 0.232446 0.311955 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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 -18.81641 -18.77041 -18.74925 -14.04888 -14.01900 -14.01030 -10.04100 -10.02215 -9.97626 -9.96150 -9.96084 -9.95630 -9.95061 -9.94916 -9.94715 -9.94160 -9.94074 -9.93564 -9.93458 -9.92852 -1.01954 -0.96262 -0.94234 -0.88456 -0.87623 -0.86484 -0.75889 -0.75439 -0.72888 -0.71589 -0.70456 -0.63749 -0.60655 -0.59258 -0.58379 -0.57641 -0.55583 -0.53492 -0.50654 -0.49018 -0.47174 -0.46729 -0.45901 -0.44866 -0.44609 -0.42733 -0.41475 -0.40771 -0.40702 -0.40003 -0.38424 -0.38091 -0.37882 -0.37012 -0.36642 -0.35656 -0.35235 -0.34985 -0.34543 -0.33976 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13238 0.85928 0.94911 0.90284 1.12143 1.09340 1.20740 0.30944 0.29864 0.40034 1.13251 0.85918 0.97019 0.87150 1.11169 1.23031 1.03526 0.35962 0.43055 0.28607 1.13254 0.85915 0.97642 0.85906 1.14545 1.17624 1.05149 0.39618 0.34306 0.30766 1.15915 0.83115 0.82306 0.71509 1.08036 0.99199 1.03828 0.34419 0.15005 0.25227 1.15981 0.83029 0.89490 0.74483 1.00974 0.96917 0.92956 0.23153 -0.04336 0.27353 1.15982 0.83028 0.89522 0.74916 1.03707 0.93632 0.93385 0.29317 -0.02596 0.19555 1.17427 0.81426 0.73125 0.64435 0.83013 0.88619 0.93470 0.07119 0.14253 0.16633 1.17443 0.81415 0.74971 0.60436 0.87532 0.74093 0.96623 0.07863 0.06447 0.15724 1.17453 0.81401 0.79096 0.24179 0.82593 0.84225 0.82105 0.11165 0.07110 0.09437 1.17436 0.81392 0.75579 0.46120 0.86384 0.91998 0.82353 0.00378 -0.15903 0.10189 1.17433 0.81393 0.75388 0.46662 0.87842 0.87478 0.86511 -0.00623 -0.04132 0.01512 1.17461 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24 25 26 27 28 29 30 31 32 33 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.274257 -0.286869 -0.247248 -0.385592 0.000009 -0.004487 -0.395200 -0.225479 0.212359 0.240739 0.205343 0.213237 -0.254069 -0.447669 -0.267398 -0.178570 -0.414201 -0.188542 -0.325844 -0.317330 0.267285 0.222205 0.229381 0.232327 0.309780 0.279036 0.234050 0.315927 0.237974 0.279114 0.237902 0.250042 0.246044 0.00000 -1.17110759e+00 -2.55262315e-01 -5.38234775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9767 -0.6488 -1.3681 3.3396 -139.6882 -91.5131 -125.3695 -1.5999 -8.7324 -0.7811 -20.8313 27.3439 -6.5126 -1.5999 -8.7324 -0.7811 -21.8174 -5.5311 -20.2978 -44.7145 23.8300 -60.0249 11.1659 3.6861 -31.9938 -10.5199 -7594.2797 -1974.4333 -678.5888 -333.0074 0.4343 -2.1359 -34.4856 34.7971 -30.2652 -1367.3720 -1338.7086 -489.1842 -9.5295 -114.9212 -10.0341 0 -930.0414259 4.174E-9 1.167E-5 -15.4875534,20.3294911,-4.8419376,-1.1894636,-6.4923273,-0.5807411 C01 [X(C14H13N3O3)] -1.1711076 -0.2552623 -0.5382348 @ -0.000008989 0.000043159 -0.000038089 -0.000005131 -0.000003238 0.000005911 -0.000002497 -0.000005192 -0.000001697 0.000017689 0.000005995 0.000015919 0.000001052 -0.000006158 0.000000011 -0.000006806 -0.000007986 0.000007423 0.000003018 -0.000000064 0.000002191 -0.000034075 -0.000059906 0.000002741 0.000007811 -0.000005925 -0.000026276 -0.000001514 0.000010128 0.000009772 -0.000018539 -0.000015467 -0.000004930 0.000027487 0.000012464 0.000020151 0.000005934 -0.000003239 -0.000000172 -0.000009274 0.000000972 -0.000001788 0.000005107 0.000006701 0.000003271 -0.000000924 -0.000000346 0.000005113 0.000018945 0.000014041 -0.000001387 -0.000005106 0.000000194 0.000002105 -0.000000710 0.000001554 -0.000000255 0.000006948 -0.000002525 0.000001124 -0.000002791 0.000009311 -0.000001601 -0.000000539 -0.000004795 -0.000014919 -0.000000195 0.000004836 -0.000001823 -0.000000580 0.000004650 -0.000000796 -0.000002830 0.000000493 -0.000003343 -0.000000220 0.000002843 0.000000305 0.000000530 -0.000003065 -0.000001378 0.000006687 0.000001127 0.000001998 0.000001450 0.000001578 0.000004049 -0.000000876 -0.000003048 0.000001902 -0.000000261 0.000002377 0.000004139 -0.000000478 -0.000001818 0.000002865 -0.000000323 0.000000347 0.000007463 258.16809999999987 AuxInfo=1/0/N:16,18,13,15,19,20,7,8,14,17,10,11,9,12,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:33OO1O1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s2s4;s9;;s1s3s11;s10;s5s10;s11;s13;s6s11;s15;s5s16;s6s18;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000036677 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16809999999987 0 1 AuxInfo=1/0/N:16,18,13,15,19,20,7,8,14,17,10,11,9,12,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:33OO1O1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s2s4;s9;;s1s3s11;s10;s5s10;s11;s13;s6s11;s15;s5s16;s6s18;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19253.inp" -scrdir="/scratch/" chk=000036677-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 000036677 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000073 0.000019 0.090170 0.030067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.038146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.3325411713 226 532 226 71 71 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 33 33 33 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 0 258.16809999999987 AuxInfo=1/0/N:16,18,13,15,19,20,7,8,14,17,10,11,9,12,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:33OO1O1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s2s4;s9;;s1s3s11;s10;s5s10;s11;s13;s6s11;s15;s5s16;s6s18;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.226046 0.000000 2.334390 5.466990 0.000000 2.947755 2.333926 4.778426 0.000000 6.668460 4.863590 8.063364 4.307919 0.000000 4.824093 6.578047 4.289360 7.286326 9.477932 0.000000 2.405602 2.863557 4.254387 1.468440 5.768020 7.183551 0.000000 1.478601 3.699832 2.785912 2.510127 6.610518 6.184991 1.535028 0.000000 3.308048 1.271271 5.346362 1.388447 3.852388 6.993954 2.502580 3.445029 0.000000 4.535369 2.425588 6.304829 2.459316 2.456270 7.612078 3.845604 4.707660 1.508802 0.000000 2.374431 4.549191 2.450196 4.960704 7.783559 2.450160 4.743042 3.757663 4.866342 5.737027 0.000000 1.397785 4.393243 1.254882 4.141107 7.451394 3.783432 3.708978 2.462899 4.454059 5.473398 1.489837 0.000000 5.218008 2.863739 6.946402 3.719970 2.840988 7.426065 4.990090 5.714423 2.508785 1.417995 5.907032 5.995985 0.000000 5.446050 3.708151 6.983585 2.953144 1.364619 8.695231 4.409581 5.315738 2.589714 1.420082 6.793578 6.344843 2.429090 0.000000 2.743116 3.771656 3.719221 4.834289 7.381711 2.856457 4.788029 4.217196 4.367441 5.190762 1.420007 2.548910 5.121194 6.428646 0.000000 6.503608 4.263269 8.051474 4.881587 2.446834 8.334998 6.246214 6.959296 3.805529 2.439050 7.035892 7.174994 1.408724 2.767786 6.284458 0.000000 3.690575 5.921884 2.926358 6.288727 8.840823 1.363166 6.081238 4.957476 6.207801 6.949509 1.419986 2.505625 7.007314 7.952812 2.445016 8.011849 0.000000 4.152873 4.731385 4.877738 6.089318 8.138610 2.453468 6.144816 5.627689 5.430982 6.050062 2.429073 3.817499 5.670046 7.334372 1.410567 6.680080 2.771973 0.000000 7.093686 5.054021 8.514781 5.072651 1.366152 9.290294 6.527726 7.300078 4.290007 2.781459 7.861287 7.787155 2.429350 2.332472 7.291833 1.415423 8.840139 7.828181 0.000000 4.971521 6.052349 5.060339 7.173044 9.139227 1.368798 7.180637 6.431559 6.637451 7.195731 2.766974 4.254661 6.813093 8.397443 2.434159 7.710877 2.330202 1.415338 8.808892 0.000000 2.571775 2.433971 4.706776 2.080260 6.202946 7.144975 1.103056 2.164991 2.569817 4.052155 4.763764 3.958873 5.016374 4.849023 4.563061 6.357833 6.153757 5.843858 6.818980 6.985276 0.000000 3.367142 3.781877 4.918068 2.114312 6.138794 8.186933 1.106598 2.162118 3.310859 4.509649 5.737110 4.579304 5.772134 4.803358 5.868255 6.948540 7.030841 7.234729 7.058550 8.246269 1.795098 0.000000 2.121406 4.379205 2.573955 2.777675 6.456680 6.367490 2.215914 1.105906 3.852878 4.866761 4.046069 2.644972 5.931867 5.247246 4.719898 7.047151 5.079746 6.105698 7.228335 6.768992 3.107632 2.602737 0.000000 2.116543 4.490806 2.958754 3.459138 7.660439 6.519953 2.187583 1.106317 4.399149 5.738044 4.177078 2.855244 6.736787 6.345866 4.737218 8.014694 5.268802 6.118951 8.373856 6.847624 2.551159 2.465219 1.794472 0.000000 3.553539 3.232076 5.000063 1.021089 3.876860 7.748132 2.149052 2.938072 2.085607 2.594454 5.474581 4.561893 3.956010 2.596422 5.501100 4.906447 6.708242 6.746990 4.828667 7.737009 2.990501 2.457925 2.817937 3.903192 0.000000 4.970893 2.526044 6.780277 4.014234 3.935104 6.795473 5.068519 5.696348 2.674062 2.165868 5.408753 5.709446 1.094601 3.418711 4.427584 2.196850 6.498676 4.832601 3.440340 6.043340 4.901301 5.965106 6.063582 6.651669 4.472664 0.000000 5.453667 4.081117 6.911518 2.711163 2.077281 9.145032 4.057920 5.026358 2.862330 2.203636 7.082345 6.409370 3.441046 1.097962 6.875297 3.863567 8.270134 7.919336 3.299635 8.965308 4.648509 4.218720 4.874122 5.990530 2.103504 4.348666 0.000000 2.392797 2.719958 4.033654 4.024287 6.721602 3.951387 4.017275 3.758867 3.450027 4.396898 2.183792 2.780472 4.411314 5.693856 1.095053 5.685742 3.440918 2.194857 6.689605 3.442187 3.670940 5.110691 4.408332 4.350669 4.799638 3.710295 6.125978 0.000000 7.212221 4.948214 8.715659 5.854372 3.424072 8.484223 7.165075 7.815224 4.692702 3.441458 7.460103 7.790832 2.185835 3.861187 6.601031 1.094167 8.333822 6.771153 2.180772 7.745972 7.193765 7.924972 7.938879 8.857803 5.943154 2.558634 4.956011 6.086392 0.000000 4.068404 6.669129 2.621899 6.705582 9.344280 2.099274 6.412587 5.117165 6.821000 7.571666 2.182122 2.706541 7.757573 8.451590 3.440028 8.734808 1.095356 3.867226 9.445736 3.313185 6.616561 7.264095 5.067754 5.324880 7.017665 7.351666 8.666919 4.350643 9.117459 0.000000 4.824616 4.699582 5.855931 6.398233 8.147831 3.429660 6.550403 6.261594 5.539934 6.062243 3.433286 4.725452 5.488224 7.410761 2.184636 6.446701 3.865299 1.094203 7.705826 2.180850 6.124391 7.644400 6.822602 6.783571 7.112974 4.526954 8.088047 2.549917 6.412112 4.960282 0.000000 8.139113 6.134264 9.460899 6.133195 2.090084 10.095710 7.595233 8.345446 5.385205 3.876471 8.803335 8.770752 3.433031 3.306302 8.241504 2.191601 9.707817 8.690878 1.095683 9.607426 7.908735 8.091918 8.216847 9.425977 5.822731 4.368162 4.161900 7.692500 2.529726 10.297690 8.538371 0.000000 6.049568 6.893480 6.124105 8.159447 9.861024 2.090785 8.217395 7.515752 7.528475 7.989887 3.862559 5.349185 7.456718 9.206634 3.436227 8.249469 3.303796 2.189756 9.407916 1.096140 7.977179 9.293065 7.858643 7.928025 8.727354 6.634579 9.844887 4.366160 8.148626 4.182305 2.526728 10.141344 0.000000 C14H13N3O3 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 0 258.16809999999987 AuxInfo=1/0/N:16,18,13,15,19,20,7,8,14,17,10,11,9,12,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:33OO1O1NN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s2s4;s9;;s1s3s11;s10;s5s10;s11;s13;s6s11;s15;s5s16;s6s18;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4852855 0.1856383 0.1510614 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= 10731 NPrTT= 55737 LenC2= 9262 LenP2D= 29665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.33D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -929.745847191721 -929.524648637619 0.221198554102 -929.920032708129 -0.395384070510 -929.975871200361 -0.055838492232 -930.037116536303 -0.061245335943 -930.041140567021 -0.004024030718 -930.041393965460 -0.000253398439 -930.041459020227 -0.000065054767 -930.041469562090 -0.000010541864 -930.041402301900 0.000067260190 -930.041401749615 0.000000552285 -930.041402653561 -0.000000903946 -930.041402715485 -0.000000061924 -930.041402775178 -0.000000059693 -930.041402779577 -0.000000004399 -930.041402779779 -0.000000000202 -930.041402779862 -0.000000000083 -930.041402779829 0.000000000034 -930.041402780 18 9.257075030579e+02 -5.010618199321e+03 1.734536752312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858071. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 4.24D+02 9.38D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.37D+02 1.76D+00. 99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.60D-01 6.69D-02. 99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 7.04D-04 2.59D-03. 84 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.40D-07 4.15D-05. 14 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.02D-11 2.17D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.83D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 497 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.822 -2.611 211.894 6.501 -17.214 127.122 309.090 -16.317 412.173 13.482 -70.288 276.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2414S Thu May 4 22:45:05 2017 -18.81641 -18.77041 -18.74925 -14.04888 -14.01900 -14.01030 -10.04100 -10.02214 -9.97626 -9.96149 -9.96084 -9.95630 -9.95061 -9.94916 -9.94715 -9.94160 -9.94074 -9.93565 -9.93457 -9.92852 -1.01954 -0.96262 -0.94234 -0.88456 -0.87623 -0.86483 -0.75889 -0.75439 -0.72888 -0.71589 -0.70456 -0.63749 -0.60655 -0.59258 -0.58379 -0.57641 -0.55583 -0.53492 -0.50654 -0.49018 -0.47174 -0.46728 -0.45901 -0.44865 -0.44609 -0.42733 -0.41475 -0.40771 -0.40702 -0.40002 -0.38424 -0.38091 -0.37882 -0.37012 -0.36642 -0.35656 -0.35235 -0.34985 -0.34543 -0.33976 -0.31444 -0.27618 -0.27267 -0.26721 -0.25941 -0.25264 -0.24210 -0.23813 -0.22831 -0.21405 -0.20990 -0.10074 -0.09568 -0.07839 -0.06882 -0.01329 -0.01319 0.03575 0.04020 0.07347 0.07600 0.08592 0.08917 0.09714 0.10431 0.11323 0.11986 0.12308 0.12920 0.13842 0.14268 0.14481 0.14914 0.15739 0.16167 0.16534 0.17957 0.18326 0.19346 0.19564 0.20656 0.21526 0.22000 0.22584 0.23835 0.24089 0.25304 0.25437 0.25793 0.26729 0.26789 0.27162 0.27830 0.29417 0.30201 0.30582 0.31284 0.32009 0.32350 0.32907 0.33306 0.33857 0.34540 0.34794 0.35587 0.36719 0.37145 0.37993 0.38329 0.38530 0.38813 0.38996 0.39886 0.40141 0.40950 0.41745 0.42357 0.42695 0.43302 0.44395 0.46192 0.46541 0.46875 0.48166 0.50184 0.51980 0.54525 0.54799 0.55970 0.58255 0.58926 0.59646 0.59896 0.61647 0.61893 0.62972 0.63217 0.63763 0.64576 0.65670 0.66355 0.69006 0.71452 0.73113 0.75012 0.75848 0.77525 0.81523 0.82254 0.83942 0.84965 0.85549 0.86298 0.87076 0.88347 0.89756 0.91746 0.92928 0.93553 0.94957 0.96457 0.97220 1.00299 1.02048 1.04789 1.05454 1.07361 1.08333 1.09936 1.11789 1.12903 1.13968 1.18578 1.21179 1.22882 1.26211 1.27288 1.31211 1.33908 1.39912 1.46182 1.47597 1.53085 1.65328 1.73695 1.75868 22.27476 22.29310 22.45478 22.45817 22.47790 22.54621 22.55055 22.57136 22.57711 22.59396 22.63436 22.64824 22.70452 22.71566 31.47700 31.50206 31.50480 41.50133 41.54607 41.56838 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 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.274267 -0.286896 -0.247248 -0.385606 0.000010 -0.004490 -0.395247 -0.225421 0.212399 0.240794 0.205403 0.213232 -0.254133 -0.447643 -0.267458 -0.178566 -0.414217 -0.188520 -0.325855 -0.317333 0.267293 0.222207 0.229363 0.232316 0.309770 0.279064 0.234048 0.315942 0.237975 0.279111 0.237898 0.250038 0.246039 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 O O O N N N C C C C C C C C C C C C C C -0.274267 -0.286896 -0.247248 -0.075836 0.000010 -0.004490 0.094252 0.236258 0.212399 0.240794 0.205403 0.213232 0.024931 -0.213595 0.048483 0.059408 -0.135106 0.049378 -0.075817 -0.071294 0.00000 -1.16879797e+00 2.71053233e-01 5.35540746e-01 1.82821947e+02 -2.61061980e+00 2.11894049e+02 6.50126764e+00 -1.72135272e+01 1.27122221e+02 -7.0654 -0.0003 0.0002 0.0004 2.3030 4.8978 6.8845 20.8842 21.3774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8786 20.7498 21.2950 45.9298 55.5001 70.9498 90.7139 125.2137 142.3206 173.3054 203.5944 238.5014 273.7053 310.3610 336.1060 349.1340 374.5763 376.0431 414.4477 434.6573 442.8594 476.5237 521.4257 556.4505 608.8568 609.2362 677.5140 688.0891 697.0457 704.9939 720.0447 724.4912 771.0489 818.6640 834.4918 835.4397 855.4698 891.6531 915.7021 947.6350 960.2701 971.3339 980.3798 997.6860 1003.5918 1007.0250 1019.7615 1020.6830 1026.8673 1057.7962 1076.7569 1095.3947 1106.8620 1125.8359 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