Gaussian 09 GINC-KIMIK2152 CBGUSER 000116284 EM64L-G09RevD.01 29-Aug-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 216.15129999999988 1 1 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,10,11,12,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3/rA:38OONNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s3;s4;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14188.inp" -scrdir="/scratch/" chk=000116284.chk nprocshared=12 mem=21GB #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 000116284 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 9 10 11 12 5 6 13 7 8 14 9 18 19 10 20 21 11 22 23 12 24 25 26 27 28 29 30 31 32 33 15 34 16 35 17 36 17 37 38 1.4318 1.4317 1.4297 1.4297 1.4921 1.4922 1.2857 1.463 1.4629 1.3639 1.5214 1.0944 1.0949 1.5216 1.0953 1.089 1.5242 1.0968 1.0926 1.5241 1.0961 1.0967 1.0947 1.0972 1.0971 1.0949 1.0967 1.0946 1.0945 1.0967 1.4692 1.1015 1.3393 1.0864 1.3392 1.083 1.4456 1.0847 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 5 5 6 7 7 8 3 3 3 9 9 18 3 3 3 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 1 1 1 5 5 26 1 1 1 6 6 28 2 2 2 7 7 30 2 2 2 8 8 32 3 3 15 4 4 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 12 6 13 13 8 14 14 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 111.112 110.9401 115.3133 122.3443 122.3423 114.6586 122.3946 122.3991 107.8319 109.8435 106.4429 111.5722 111.3572 109.6413 107.8264 106.3079 113.3533 111.0721 108.9423 109.3342 109.3224 108.3849 114.226 109.8519 107.3906 107.6101 109.3186 111.9444 108.4925 109.3511 109.9705 107.7377 110.7699 107.6208 109.2563 109.7577 111.7954 107.4982 110.7833 109.2933 107.5124 111.832 109.7634 107.5081 110.3632 109.3045 107.7836 111.4793 110.0468 107.7555 110.3461 107.8601 109.2936 110.0312 111.4478 107.7584 122.667 118.9612 118.2815 127.4569 112.7022 119.8389 118.2909 120.9449 120.7469 123.2037 121.5732 115.2222 122.6949 120.2004 117.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 12 12 12 11 11 11 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 8 8 8 14 14 14 7 7 7 14 14 14 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 34 34 4 4 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 26 27 6 28 29 7 30 31 8 32 33 9 18 19 9 18 19 10 20 21 10 20 21 15 34 15 34 11 22 23 11 22 23 12 24 25 12 24 25 16 35 16 35 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -63.0197 176.9937 60.5621 63.0002 -60.6621 -177.0656 61.7583 -61.1882 -178.0405 -61.7856 177.9952 61.1029 -52.3467 -174.1292 67.2447 127.5572 5.7746 -112.8515 52.3196 -66.8627 173.0009 -127.5842 113.2335 -6.903 -179.9965 -3.5138 -0.0993 176.3833 51.9732 -67.7462 172.3101 -136.3304 103.9502 -15.9935 -52.0057 -173.3241 67.9192 136.2983 14.9799 -103.7768 -0.0029 -179.4824 171.0545 -8.4251 55.4247 174.1254 -66.6844 176.13 -65.1693 54.0209 -61.0023 57.6984 176.8887 -55.3816 66.81 -173.9603 60.7226 -177.0859 -57.8562 -178.7895 -56.5979 62.6317 -55.139 66.5289 -173.9702 63.673 -174.6591 -55.1582 -179.5744 -57.9064 61.5944 55.2003 174.1054 -66.4206 178.0769 -63.018 56.456 -63.8121 55.0931 174.567 150.0726 -31.4306 -26.4328 152.0641 179.9802 -0.3872 -0.5733 179.0592 179.9054 -0.7059 1.4054 -179.2059 179.9976 0.5912 0.3437 -179.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8472 LenP2D= 26992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.89D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00732 0.00759 0.00762 0.01181 0.01214 0.01441 0.01501 0.01714 0.01773 0.01941 0.02100 0.02191 0.02204 0.02214 0.02418 0.02566 0.02874 0.03008 0.03296 0.03419 0.04269 0.04299 0.05056 0.05071 0.05155 0.05219 0.05643 0.05678 0.05773 0.05864 0.06348 0.06352 0.06398 0.06444 0.08832 0.08898 0.08994 0.09002 0.09101 0.09123 0.09166 0.09258 0.10808 0.10818 0.11466 0.11513 0.11603 0.11608 0.13263 0.13281 0.15019 0.15928 0.16000 0.16009 0.16081 0.16595 0.16738 0.16872 0.17256 0.21430 0.21971 0.22069 0.22099 0.22876 0.22993 0.24102 0.25018 0.28096 0.28569 0.28720 0.29796 0.29935 0.31060 0.33186 0.33544 0.33645 0.34010 0.34013 0.34030 0.34046 0.34051 0.34120 0.34184 0.34246 0.34271 0.34289 0.34292 0.34298 0.34356 0.34558 0.34881 0.35013 0.35135 0.35295 0.35400 0.35527 0.35774 0.36415 0.38779 0.39607 0.39774 0.40157 0.40604 0.51232 0.57144 0.57807 0.71826 RFO step: Lambda=-5.27385861D-08. 1 2 3 0.00144468 0.00000103 0.00000000 0.00000057 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.77339 2.77115 2.77087 2.77329 2.81571 2.81019 2.55724 2.81028 2.81616 2.55741 2.92126 2.08524 2.09108 2.92568 2.09079 2.07951 2.92570 2.09099 2.07963 2.92027 2.08525 2.09133 2.08054 2.09889 2.09891 2.08059 2.09890 2.08061 2.08059 2.09885 2.66305 2.07551 2.66285 2.07548 2.66806 2.07007 2.66815 2.07011 2.08319 1.92402 1.92353 1.97729 2.12530 2.18059 1.97885 2.17973 2.12448 1.91996 1.91270 1.89239 1.93360 1.90531 1.89925 1.91428 1.89008 1.92857 1.90810 1.92475 1.89753 1.91513 1.89087 1.92743 1.90893 1.92297 1.89805 1.92193 1.91235 1.89182 1.93372 1.90451 1.89884 1.92415 1.84904 1.92578 1.92677 1.92565 1.91110 1.93186 1.92609 1.84778 1.92233 1.92345 1.91103 1.93323 1.92598 1.84785 1.92193 1.92276 1.91079 1.92373 1.84903 1.92606 1.92624 1.92686 1.91050 2.23655 1.99356 2.05304 2.23612 1.99353 2.05351 2.10350 2.11107 2.06858 2.10378 2.11105 2.06831 2.18601 2.04859 2.04859 -1.06126 3.13712 1.07012 1.06245 -1.07014 -3.13650 1.06322 -1.06972 -3.13578 -1.06224 3.13700 1.07057 -0.93284 -3.06278 1.14956 2.21123 0.08129 -1.98956 0.92652 -1.15455 3.05206 -2.21763 1.98447 -0.09210 3.11537 -0.01879 -0.02345 3.12558 0.91969 -1.16335 3.04281 -2.23899 1.96116 -0.11587 -0.92779 -3.05893 1.15444 2.23027 0.09914 -1.97068 -0.02381 3.12603 3.09935 -0.03399 0.98153 3.01850 -1.14993 3.09902 -1.14720 0.96756 -1.09297 0.94401 3.05876 -0.97763 1.15716 -3.01569 1.09234 -3.05606 -0.94573 -3.10545 -0.97066 1.13968 -0.97440 1.16089 -3.01296 1.09752 -3.05036 -0.94103 -3.10019 -0.96490 1.14444 0.98023 3.01662 -1.15211 3.09867 -1.14813 0.96633 -1.09426 0.94213 3.05659 3.13443 -0.01566 -0.01482 3.11828 3.13560 -0.01752 -0.01448 3.11558 3.13177 -0.01083 -0.00153 3.13906 3.12754 -0.01305 -0.00280 3.13980 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00001 -0.00007 0.00003 0.00013 0.00000 -0.00003 -0.00007 0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00005 0.00000 0.00006 -0.00001 -0.00002 0.00009 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00001 -0.00009 -0.00002 0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00007 0.00002 0.00005 -0.00006 -0.00002 -0.00004 -0.00019 0.00009 0.00011 0.00004 -0.00009 0.00007 -0.00004 -0.00002 -0.00004 0.00012 -0.00002 0.00000 0.00003 -0.00015 0.00010 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0.00001 -0.00001 -0.00002 0.00008 -0.00005 -0.00003 0.00008 0.00000 -0.00008 -0.00005 0.00008 -0.00003 0.00002 -0.00005 0.00003 0.00007 -0.00006 -0.00001 0.00020 0.00012 0.00012 0.00000 -0.00011 -0.00009 -0.00001 -0.00007 -0.00004 0.00011 0.00008 0.00010 -0.00007 -0.00002 0.00002 -0.00022 -0.00018 -0.00014 0.00009 0.00002 -0.00003 0.00025 0.00018 0.00013 -0.00074 -0.00028 -0.00091 -0.00045 0.00014 0.00017 0.00016 0.00055 0.00058 0.00057 -0.00004 0.00002 -0.00003 -0.00044 -0.00038 -0.00042 -0.00001 -0.00023 0.00043 0.00021 -0.00018 -0.00010 -0.00005 -0.00013 -0.00005 0.00000 -0.00034 -0.00026 -0.00021 -0.00007 0.00000 -0.00004 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00009 -0.00010 -0.00007 -0.00015 -0.00017 -0.00014 -0.00012 -0.00013 -0.00010 -0.00010 -0.00006 -0.00009 -0.00009 -0.00005 -0.00008 -0.00009 -0.00005 -0.00007 0.00051 0.00017 0.00003 -0.00030 -0.00027 -0.00009 -0.00005 0.00013 -0.00028 -0.00036 0.00005 -0.00003 -0.00024 -0.00016 -0.00041 -0.00033 -0.00014 -0.00014 0.00000 -0.00012 0.00003 -0.00002 0.00002 -0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00008 -0.00004 -0.00003 0.00002 -0.00003 -0.00004 0.00009 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00006 -0.00003 -0.00002 -0.00004 0.00003 -0.00004 -0.00001 0.00010 0.00010 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00006 0.00000 -0.00009 -0.00002 0.00010 -0.00006 -0.00022 0.00011 0.00004 0.00009 -0.00011 0.00010 -0.00005 -0.00004 0.00006 -0.00014 0.00012 0.00005 -0.00004 0.00004 0.00001 -0.00020 0.00014 0.00005 0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00000 0.00005 0.00003 0.00002 -0.00006 -0.00007 0.00002 -0.00014 0.00000 -0.00001 0.00010 0.00000 0.00006 0.00011 -0.00002 0.00002 -0.00006 -0.00011 0.00005 0.00001 -0.00007 0.00006 0.00009 0.00000 -0.00009 -0.00008 0.00002 0.00005 -0.00011 -0.00006 0.00016 0.00018 -0.00016 -0.00002 0.00026 0.00022 0.00021 0.00005 0.00006 0.00001 0.00002 0.00000 -0.00006 0.00019 0.00021 0.00015 -0.00007 -0.00010 0.00003 -0.00065 -0.00068 -0.00055 0.00020 0.00015 -0.00006 0.00080 0.00075 0.00054 -0.00157 -0.00111 -0.00222 -0.00176 0.00033 0.00055 0.00049 0.00112 0.00134 0.00128 0.00001 0.00026 0.00017 -0.00075 -0.00050 -0.00060 -0.00039 -0.00041 0.00046 0.00045 -0.00025 -0.00019 -0.00022 -0.00021 -0.00015 -0.00018 -0.00024 -0.00018 -0.00021 -0.00020 -0.00016 -0.00021 -0.00014 -0.00010 -0.00015 -0.00003 0.00001 -0.00005 -0.00026 -0.00030 -0.00016 -0.00043 -0.00047 -0.00033 -0.00039 -0.00042 -0.00028 -0.00028 -0.00027 -0.00031 -0.00039 -0.00038 -0.00042 -0.00036 -0.00035 -0.00039 0.00029 -0.00004 -0.00018 -0.00051 -0.00008 -0.00005 -0.00006 -0.00003 0.00022 0.00029 0.00054 0.00061 -0.00007 -0.00014 -0.00010 -0.00017 2.77325 2.77101 2.77088 2.77317 2.81574 2.81017 2.55726 2.81023 2.81613 2.55740 2.92123 2.08522 2.09106 2.92575 2.09075 2.07948 2.92572 2.09097 2.07959 2.92036 2.08525 2.09128 2.08054 2.09888 2.09890 2.08057 2.09886 2.08060 2.08058 2.09882 2.66309 2.07550 2.66291 2.07545 2.66805 2.07003 2.66817 2.07006 2.08318 1.92412 1.92363 1.97729 2.12530 2.18060 1.97884 2.17976 2.12447 1.92003 1.91271 1.89230 1.93358 1.90541 1.89919 1.91406 1.89019 1.92861 1.90819 1.92465 1.89763 1.91508 1.89082 1.92749 1.90879 1.92309 1.89810 1.92190 1.91239 1.89184 1.93351 1.90465 1.89890 1.92418 1.84907 1.92576 1.92677 1.92561 1.91110 1.93192 1.92613 1.84779 1.92228 1.92338 1.91105 1.93308 1.92598 1.84784 1.92203 1.92276 1.91086 1.92384 1.84901 1.92608 1.92619 1.92676 1.91055 2.23656 1.99350 2.05311 2.23620 1.99353 2.05342 2.10342 2.11110 2.06863 2.10367 2.11099 2.06847 2.18619 2.04843 2.04856 -1.06100 3.13735 1.07034 1.06250 -1.07008 -3.13649 1.06324 -1.06971 -3.13584 -1.06205 3.13721 1.07072 -0.93291 -3.06288 1.14959 2.21057 0.08061 -1.99011 0.92672 -1.15440 3.05200 -2.21684 1.98523 -0.09156 3.11380 -0.01990 -0.02567 3.12381 0.92002 -1.16280 3.04329 -2.23787 1.96250 -0.11459 -0.92778 -3.05866 1.15461 2.22952 0.09864 -1.97128 -0.02420 3.12562 3.09982 -0.03355 0.98128 3.01831 -1.15015 3.09880 -1.14735 0.96738 -1.09320 0.94383 3.05856 -0.97783 1.15700 -3.01590 1.09219 -3.05616 -0.94588 -3.10548 -0.97065 1.13963 -0.97467 1.16059 -3.01312 1.09709 -3.05083 -0.94136 -3.10058 -0.96532 1.14415 0.97995 3.01635 -1.15243 3.09828 -1.14851 0.96590 -1.09462 0.94178 3.05619 3.13472 -0.01570 -0.01500 3.11777 3.13552 -0.01756 -0.01455 3.11555 3.13200 -0.01053 -0.00098 3.13967 3.12747 -0.01319 -0.00291 3.13962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.005046 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499105e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 9 10 11 12 5 6 13 7 8 14 9 18 19 10 20 21 11 22 23 12 24 25 26 27 28 29 30 31 32 33 15 34 16 35 17 36 17 37 38 1.4676 1.4664 1.4663 1.4676 1.49 1.4871 1.3532 1.4871 1.4902 1.3533 1.5459 1.1035 1.1066 1.5482 1.1064 1.1004 1.5482 1.1065 1.1005 1.5453 1.1035 1.1067 1.101 1.1107 1.1107 1.101 1.1107 1.101 1.101 1.1107 1.4092 1.0983 1.4091 1.0983 1.4119 1.0954 1.4119 1.0955 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 5 5 6 7 7 8 3 3 3 9 9 18 3 3 3 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 1 1 1 5 5 26 1 1 1 6 6 28 2 2 2 7 7 30 2 2 2 8 8 32 3 3 15 4 4 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 12 6 13 13 8 14 14 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 110.2381 110.2102 113.2902 121.7708 124.9389 113.3796 124.8892 121.7237 110.0058 109.5897 108.4259 110.787 109.1665 108.8192 109.6803 108.2935 110.4991 109.3259 110.2803 108.7207 109.7286 108.3387 110.4338 109.3735 110.1783 108.7505 110.1185 109.5697 108.3934 110.7938 109.1203 108.7957 110.2459 105.9423 110.3389 110.3956 110.3317 109.498 110.6875 110.3569 105.8699 110.1415 110.2054 109.4942 110.7656 110.3508 105.874 110.1186 110.1661 109.4804 110.2216 105.9416 110.3553 110.3656 110.4011 109.4634 128.1451 114.2229 117.6308 128.1201 114.2208 117.6575 120.5215 120.9557 118.5211 120.5375 120.9541 118.5052 125.2493 117.3753 117.3754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 12 12 12 11 11 11 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 8 8 8 14 14 14 7 7 7 14 14 14 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 34 34 4 4 35 35 13 13 36 36 14 14 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 26 27 6 28 29 7 30 31 8 32 33 9 18 19 9 18 19 10 20 21 10 20 21 15 34 15 34 11 22 23 11 22 23 12 24 25 12 24 25 16 35 16 35 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -60.8057 179.744 61.3134 60.874 -61.3144 -179.7082 60.9179 -61.2902 -179.6668 -60.862 179.7369 61.3393 -53.4478 -175.4844 65.8649 126.6939 4.6573 -113.9934 53.0859 -66.151 174.87 -127.0611 113.702 -5.277 178.4974 -1.0765 -1.3437 179.0824 52.6942 -66.6553 174.3401 -128.2845 112.366 -6.6386 -53.1586 -175.2637 66.1445 127.7852 5.6801 -112.9117 -1.364 179.1085 177.5798 -1.9477 56.2373 172.9472 -65.8861 177.5605 -65.7296 55.4371 -62.6223 54.0876 175.2543 -56.0141 66.3003 -172.7864 62.5863 -175.0994 -54.1861 -177.929 -55.6147 65.2986 -55.8293 66.5143 -172.6298 62.8835 -174.7729 -53.917 -177.6281 -55.2845 65.5714 56.1629 172.8395 -66.0113 177.5407 -65.7827 55.3665 -62.6963 53.9803 175.1295 179.5896 -0.8973 -0.849 178.6641 179.6568 -1.0038 -0.8297 178.5098 179.4372 -0.6204 -0.0875 179.8548 179.1948 -0.7475 -0.1606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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6.213177 3.983233 4.811489 9.066854 10.077915 9.887500 8.745691 3.781323 4.250869 0.000000 11.771102 2.738882 9.212260 2.118109 10.345958 9.812050 2.776597 1.106683 11.251356 10.781541 3.310996 2.175590 7.923471 3.142779 6.817178 4.404993 5.515061 10.059711 11.011294 10.483525 9.117788 2.609227 3.785673 1.797029 0.000000 2.062440 13.374875 3.441404 10.613538 2.188177 3.880328 11.251265 11.702372 1.100976 3.333606 12.442028 12.834281 4.511621 9.307286 5.812225 8.231618 6.903933 2.577177 2.479771 4.111643 4.912313 11.719465 10.590787 11.375897 12.180974 0.000000 2.126178 12.176403 2.795456 9.360523 2.194644 3.313788 9.977291 10.447327 1.110685 2.678807 11.277020 11.678126 3.617064 8.093645 4.751962 7.035442 5.779529 2.515560 3.100681 4.009216 4.101410 10.330652 9.353751 10.171951 10.814231 1.806121 0.000000 2.125380 11.375725 2.790386 8.727557 3.305846 2.194268 8.988010 10.011740 2.678773 1.110696 10.296214 11.169785 3.639710 7.626164 4.171444 6.361795 5.417106 4.096803 3.999686 3.101971 2.506548 9.262445 8.194845 10.000253 10.311470 3.663015 2.468835 0.000000 2.060489 12.144722 3.435148 9.674235 3.869547 2.187829 9.764817 11.050743 3.333273 1.100999 10.935012 12.057886 4.542600 8.625448 5.016012 7.262034 6.396483 4.905561 4.097138 2.482027 2.564621 10.123977 8.848703 11.120293 11.432456 4.112997 3.662654 1.806105 0.000000 11.409650 2.125174 8.768126 2.792760 10.057672 9.031962 2.193982 3.305052 11.199197 10.320557 1.110693 2.677813 7.663356 3.655374 6.397121 4.197678 5.446780 10.042013 10.377689 9.334397 8.229152 3.102127 2.502616 4.095567 3.999829 12.158988 11.126842 10.218050 10.749233 0.000000 12.148931 2.060429 9.692120 3.435288 11.071801 9.785396 2.187348 3.868863 12.058921 10.931536 1.101013 3.332898 8.641307 4.548343 7.276688 5.026224 6.408457 11.138827 11.473313 10.173162 8.862816 2.480579 2.564404 4.904681 4.097581 13.079883 11.896446 10.720822 11.260874 1.805961 0.000000 13.372384 2.062406 10.628969 3.442177 11.721216 11.267908 3.881778 2.187352 12.828761 12.432387 3.333178 1.101001 9.321557 4.517219 8.244134 5.820561 6.914806 11.392969 12.222715 11.763566 10.602502 4.118670 4.911794 2.576729 2.477507 13.711631 12.539591 12.122980 13.073508 3.662174 4.112837 0.000000 12.204436 2.126323 9.398298 2.799254 10.491222 10.016492 3.315275 2.195053 11.702569 11.295345 2.678615 1.110662 8.129006 3.633624 7.067680 4.775336 5.807894 10.212955 10.880174 10.396630 9.384142 4.014660 4.099028 2.515818 3.100515 12.571017 11.544233 11.120212 11.918229 2.468147 3.662353 1.805737 0.000000 4.687474 9.017554 2.063277 6.278218 2.602007 3.461619 7.127094 7.276937 3.791298 4.406469 8.231031 8.353597 1.098311 4.932823 2.151237 4.058673 2.646874 2.211219 3.301757 4.040159 3.729300 7.723626 6.656063 6.908532 7.875194 4.548942 3.744757 4.381161 5.414395 7.928588 9.019249 9.209170 8.059858 0.000000 9.003204 4.692704 6.278726 2.063326 7.277655 7.128926 3.461376 2.601431 8.336768 8.213822 4.412663 3.798576 4.933395 1.098299 4.059286 2.151430 2.647582 6.908548 7.890403 7.742488 6.657998 4.035657 3.727946 2.210710 3.294184 9.195240 8.025418 7.894134 9.004803 4.393784 5.418917 4.554104 3.760474 4.725192 0.000000 5.144620 7.660755 2.811333 5.185211 4.289199 2.835907 5.384687 6.582110 5.120734 4.024683 6.519287 7.505234 2.184944 4.154760 1.095434 2.756393 2.161097 4.677488 4.779473 3.462720 2.070100 5.931238 4.552517 6.708706 7.090695 6.167354 5.108912 3.977164 4.573040 6.307144 7.014297 8.533669 7.346694 3.133305 4.676880 0.000000 7.646610 5.154777 5.185431 2.810836 6.582738 5.386684 2.833897 4.288419 7.489437 6.500448 4.039703 5.131923 4.154614 2.184848 2.756142 1.095453 2.160979 6.708673 7.104640 5.954625 4.552618 3.442149 2.070661 4.677026 4.769332 8.521219 7.314441 6.269535 6.998350 4.006787 4.585020 6.175506 5.131959 4.676240 3.133412 2.551081 0.000000 6.746447 6.757654 3.997271 3.997706 4.916740 5.027665 5.026927 4.917005 6.016311 6.105891 6.119195 6.029954 2.644951 2.645267 2.154060 2.154102 1.102377 4.561573 5.554430 5.652884 4.783132 5.639987 4.781653 4.562325 5.543417 6.854788 5.789891 5.885116 6.989412 5.911280 7.000103 6.865786 5.817384 2.363883 2.364876 3.119549 3.119485 0.000000 1.8334696 0.1047921 0.1014516 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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8297 LenP2D= 26363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.01D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.403245263796 -766.456895867725 -0.053650603929 -766.477171781018 -0.020275913293 -766.011256647068 0.465915133950 -766.604353481526 -0.593096834458 -766.624657313969 -0.020303832443 -766.633886635040 -0.009229321071 -766.634402060128 -0.000515425088 -766.634489420494 -0.000087360366 -766.634495344246 -0.000005923752 -766.634434004209 0.000061340037 -766.634433699153 0.000000305056 -766.634434259413 -0.000000560260 -766.634434436435 -0.000000177022 -766.634434565093 -0.000000128659 -766.634434576286 -0.000000011193 -766.634434576462 -0.000000000176 -766.634434576502 -0.000000000040 -766.634434577 18 7.640445568848e+02 -4.076303960257e+03 1.392233351037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259883297. IVT= 157274 IEndB= 157274 NGot= 2818572288 MDV= 2563520684 LenX= 2563520684 LenY= 2563475299 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35502424e+00 9.37996982e-01 -2.04817960e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022991817 -0.011188677 -0.001884544 -0.024633226 -0.013530825 0.007803431 0.043545042 -0.019477630 -0.002565009 0.021979548 0.003089274 -0.004842927 -0.008100705 -0.007488416 -0.002008463 0.007775991 0.006507908 -0.002419227 -0.003028665 -0.007071340 -0.002200477 -0.002565520 0.005702746 0.001129802 0.009868700 0.010980305 0.003280385 -0.000031833 -0.011605317 0.004676350 0.000684105 -0.008884805 -0.005934176 -0.005605896 0.011299757 0.004323334 -0.078438076 0.003207337 0.000644515 -0.049263574 0.022351975 0.020927201 0.064970856 0.009991283 -0.018096434 0.061076050 -0.012912182 -0.018421519 -0.069569930 0.009020953 0.010123293 -0.002046664 0.005072301 -0.000779065 0.007482170 0.000261728 -0.003988658 0.003952107 -0.005787078 -0.003495097 -0.007380790 0.002389302 -0.001174492 -0.002454781 -0.005458462 0.005254033 0.008342235 0.003014554 -0.001294266 0.005463131 0.004157107 -0.000335880 -0.003461110 -0.003344951 0.006439539 0.005332747 -0.000180491 -0.000613527 -0.006828616 0.005796050 0.005652229 -0.008481123 0.002994770 0.005757527 0.002995388 -0.004238033 -0.000536480 0.005216569 0.004816943 -0.008539476 -0.003216200 -0.004438279 0.000936632 -0.004808969 -0.000702257 0.002867072 0.004091326 0.007238327 -0.007118250 0.000987371 -0.002818329 0.003174304 0.002471049 0.007626677 0.002792674 0.001395866 -0.007558990 0.000065556 -0.001174765 -0.007445934 -0.001845728 0.000468375 0.008612698 0.002245816 0.078438076 0.016254097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.667145855351 -766.667162066294 -0.000016210943 -766.667161754871 0.000000311423 -766.667162097552 -0.000000342681 -766.667162158120 -0.000000060567 -766.667162170552 -0.000000012432 -766.667162170853 -0.000000000301 -766.667162170852 0.000000000001 -766.667162170859 -0.000000000007 -766.667162171 9 7.629269496854e+02 -4.026785586398e+03 1.368287072280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259883297. IVT= 157274 IEndB= 157274 NGot= 2818572288 MDV= 2563520684 LenX= 2563520684 LenY= 2563475299 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.876338 -18.876166 -14.189703 -14.189575 -10.093287 -10.093181 -10.065188 -10.065104 -10.065099 -10.064987 -10.060312 -10.060152 -10.059247 -10.059051 -10.057683 -10.035805 -10.035756 -1.058103 -1.057936 -1.017167 -1.016960 -0.879121 -0.842561 -0.834234 -0.834080 -0.804945 -0.764616 -0.726331 -0.725035 -0.708941 -0.680600 -0.648426 -0.638440 -0.627592 -0.606029 -0.604694 -0.573570 -0.559052 -0.548038 -0.547653 -0.546864 -0.546700 -0.529064 -0.526956 -0.513046 -0.511552 -0.498534 -0.490724 -0.482596 -0.481887 -0.479906 -0.459795 -0.451894 -0.449978 -0.449650 -0.436242 -0.435758 -0.430596 -0.388345 -0.374851 -0.369903 -0.328497 -0.320546 -0.300673 -0.224603 -0.141390 -0.100421 -0.072098 -0.068991 -0.049902 -0.042639 -0.036227 -0.031336 -0.026317 -0.022765 -0.021318 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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 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 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|38 H 1S|2S 1.13244 0.85931 0.95336 0.90178 1.10502 0.95704 1.33658 0.34249 0.16178 0.47134 1.13244 0.85931 0.95336 0.90180 1.10974 0.96429 1.32467 0.34713 0.16780 0.46079 1.15922 0.83107 0.82888 0.68426 0.97792 0.97350 1.11236 0.06507 0.07175 0.36931 1.15922 0.83107 0.82888 0.68423 0.97824 0.97790 1.10752 0.06605 0.07479 0.36582 1.17432 0.81419 0.73925 0.62690 0.81997 0.86979 0.95082 0.06230 0.12620 0.17918 1.17430 0.81419 0.73698 0.63691 0.93878 0.76456 0.94288 0.12943 0.06861 0.16852 1.17430 0.81419 0.73696 0.63669 0.93501 0.76682 0.94432 0.12478 0.07282 0.16867 1.17432 0.81419 0.73922 0.62665 0.82477 0.88582 0.93010 0.06254 0.15200 0.15285 1.17440 0.81419 0.74607 0.61070 0.92708 0.74677 0.91949 0.15338 0.06303 0.13752 1.17440 0.81420 0.74643 0.60888 0.78191 0.88051 0.93016 0.07355 0.13818 0.14216 1.17440 0.81420 0.74633 0.60942 0.78623 0.90460 0.90188 0.07443 0.16142 0.11775 1.17439 0.81419 0.74602 0.61103 0.92167 0.74461 0.92735 0.14823 0.06129 0.14425 1.17447 0.81414 0.77732 0.41620 0.87063 0.95550 0.74109 0.01384 0.11940 0.19446 1.17447 0.81414 0.77735 0.41607 0.86855 0.95080 0.74792 0.01342 0.11882 0.19480 1.17427 0.81418 0.74608 0.49821 0.89329 0.92481 0.83297 0.03293 0.09302 0.24850 1.17427 0.81418 0.74606 0.49843 0.89366 0.92468 0.83278 0.03315 0.09117 0.25018 1.17451 0.81396 0.77057 0.51881 0.93081 0.93251 0.70464 -0.03050 0.05545 0.22015 0.51079 0.26109 0.50784 0.22875 0.50746 0.22709 0.51282 0.26259 0.50744 0.22730 0.51281 0.26257 0.51080 0.26117 0.50779 0.22890 0.51151 0.23343 0.51080 0.27956 0.51075 0.28024 0.51166 0.23505 0.51075 0.28030 0.51166 0.23515 0.51151 0.23364 0.51078 0.27939 0.51344 0.24499 0.51344 0.24514 0.51284 0.24744 0.51281 0.24738 0.51294 0.27370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.221140 -0.221323 -0.073348 -0.073734 -0.362925 -0.375149 -0.374556 -0.362451 -0.292628 -0.290376 -0.290672 -0.293032 -0.077055 -0.076353 -0.258256 -0.258562 -0.090916 0.228116 0.263413 0.265452 0.224585 0.265261 0.224616 0.228035 0.263312 0.255062 0.209639 0.209007 0.253294 0.208952 0.253186 0.254848 0.209831 0.241571 0.241421 0.239724 0.239801 0.213352 1.00000 4.60027019e-04 8.12775597e-01 1.38771103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0012 2.0659 0.3527 2.0958 -40.3094 -78.9976 -99.0831 0.4200 -5.3135 3.4796 32.4873 -6.2009 -26.2864 0.4200 -5.3135 3.4796 5.4524 -1.6313 -3.8619 0.4497 101.7044 14.0034 -1.2310 -1.2007 -0.6276 -5.9672 -12020.0324 -619.0726 -273.8787 101.2255 -177.5330 51.3002 -22.1675 -24.3594 -34.1590 -1681.6132 -1921.5055 -159.9241 46.8062 -8.1874 20.6213 0 -766.6671622 4.199E-9 1.414E-5 24.1535048,-4.6102218,-19.543283,0.3122623,-3.9504691,2.5869697 C01 [X(C13H21N2O2)] 0.0182088 0.8390201 0.1206246 @ -0.000039652 0.000006334 0.000018081 0.000015048 0.000032069 -0.000000760 0.000047037 -0.000013435 -0.000032328 -0.000000898 -0.000005734 0.000013829 -0.000000781 -0.000009627 -0.000003975 -0.000026727 0.000009558 -0.000010559 0.000007027 -0.000009561 -0.000004806 -0.000008715 0.000001836 0.000028869 0.000000628 -0.000008716 -0.000009449 0.000029821 0.000023375 0.000011235 0.000018534 -0.000005993 -0.000018709 -0.000004988 -0.000020457 -0.000017424 -0.000018588 0.000016648 0.000049755 -0.000037715 0.000000979 0.000007252 0.000001275 -0.000019336 -0.000030261 0.000023358 -0.000022215 -0.000004621 0.000001882 0.000003374 -0.000003957 0.000004529 -0.000002502 -0.000000284 -0.000006508 0.000010514 0.000002389 -0.000005379 0.000001811 0.000004680 0.000012492 0.000001537 0.000001108 -0.000002420 0.000005205 -0.000011831 -0.000008028 0.000005536 -0.000000334 -0.000005182 -0.000003886 -0.000007946 0.000011553 -0.000001457 -0.000008466 -0.000003499 -0.000002936 -0.000000324 0.000004688 -0.000005190 -0.000005317 0.000002517 -0.000000842 -0.000009112 -0.000003527 0.000007110 -0.000009694 -0.000012459 0.000001264 0.000011832 0.000000644 0.000004969 -0.000000462 0.000002238 -0.000006161 0.000007933 -0.000003320 -0.000002573 0.000016009 0.000008496 -0.000004059 0.000024279 0.000007558 -0.000012308 0.000002613 -0.000007186 0.000016396 -0.000005684 -0.000010690 0.000013533 0.000001181 0.000006937 -0.000005064 -0.000004741 216.15129999999988 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,10,11,12,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3/rA:38OONNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s3;s4;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000116284 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 1 1 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,10,11,12,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3/rA:38OONNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s3;s4;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27231.inp" -scrdir="/scratch/" chk=000116284-Freq.chk nprocshared=8 mem=21GB #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 000116284 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000053 0.098578 0.028185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.852262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.9044123517 212 492 212 64 64 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,10,11,12,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3/rA:38OONNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s3;s4;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.736875 0.000000 2.878347 10.095267 0.000000 10.078617 2.879013 7.442150 0.000000 2.472606 11.350949 1.490009 8.658464 0.000000 2.480207 10.477989 1.487086 7.961929 2.486711 0.000000 10.459528 2.481266 7.960441 1.487136 9.301001 8.219925 0.000000 11.331008 2.471765 8.657976 1.490249 9.775314 9.301766 2.488230 0.000000 1.467612 12.410975 2.487138 9.656906 1.545867 2.899672 10.236894 10.792853 0.000000 1.466429 11.646949 2.481744 9.060730 2.889486 1.548202 9.300836 10.382721 2.406917 0.000000 11.654527 1.466284 9.081357 2.482532 10.406608 9.323984 1.548213 2.888673 11.449315 10.510079 0.000000 12.414023 1.467564 9.675624 2.488610 10.815123 10.257010 2.900979 1.545341 11.929291 11.445025 2.406351 0.000000 4.164271 8.884894 1.353231 6.185573 2.484883 2.519451 6.824104 7.349907 3.590427 3.612840 7.953723 8.391548 0.000000 8.869722 4.170525 6.185658 1.353325 7.350325 6.825714 2.519011 2.484609 8.374110 7.934985 3.620848 3.598468 4.895183 0.000000 5.154570 7.630744 2.484529 4.983255 3.832607 3.077416 5.483326 6.260438 4.819343 4.263485 6.634389 7.266813 1.409223 3.776325 0.000000 7.617034 5.164254 4.983464 2.484255 6.260981 5.485176 3.075958 3.832041 7.251062 6.616759 4.276695 4.830678 3.776311 1.409118 2.507573 0.000000 6.464019 6.475773 3.738258 3.738311 4.920621 4.484613 4.483295 4.920396 5.963667 5.622378 5.637280 5.977567 2.449540 2.449683 1.411879 1.411923 0.000000 3.431963 11.215785 2.130793 8.486170 1.103463 3.430760 9.288731 9.478278 2.195017 3.874580 10.388433 10.548875 2.576409 7.142757 3.983521 6.213055 4.811223 0.000000 2.739858 11.812956 2.118221 9.228456 1.106550 2.772923 9.827021 10.364147 2.176551 3.310751 10.825066 11.295122 3.149925 7.938590 4.415169 6.831100 5.526976 1.797180 0.000000 2.751321 10.932391 2.113864 8.542943 2.772603 1.106399 8.757257 9.893299 3.323261 2.180552 9.734310 10.732025 3.174870 7.428124 3.742531 6.089472 5.120010 3.775337 2.599394 0.000000 3.430579 9.675083 2.137404 7.246794 3.435827 1.100428 7.361272 8.644884 3.881061 2.188358 8.470332 9.569065 2.650440 6.209648 2.658855 4.819698 4.038463 4.251941 3.781226 1.793487 0.000000 10.885268 2.755830 8.520322 2.114571 9.869934 8.734125 1.106506 2.779255 10.685317 9.683718 2.181257 3.329508 7.407341 3.167265 6.068534 3.726515 5.103365 9.865731 10.475738 9.358070 7.841572 0.000000 9.662340 3.430433 7.246418 2.136681 8.645062 7.363361 1.100495 3.436140 9.554368 8.453493 2.187116 3.879902 6.208628 2.649509 4.818792 2.658126 4.037308 8.744858 9.130492 7.864267 6.453773 1.793962 0.000000 11.197953 3.431333 8.486383 2.130754 9.479043 9.290107 3.431564 1.103469 10.528564 10.367131 3.873528 2.194643 7.143059 2.576164 6.213178 3.983233 4.811489 9.066853 10.077914 9.887500 8.745690 3.781323 4.250869 0.000000 11.771103 2.738882 9.212261 2.118110 10.345959 9.812050 2.776597 1.106683 11.251356 10.781542 3.310996 2.175590 7.923472 3.142780 6.817179 4.404994 5.515062 10.059711 11.011294 10.483526 9.117788 2.609227 3.785673 1.797029 0.000000 2.062439 13.374875 3.441403 10.613538 2.188177 3.880328 11.251264 11.702372 1.100976 3.333605 12.442028 12.834280 4.511621 9.307286 5.812225 8.231618 6.903933 2.577177 2.479771 4.111643 4.912313 11.719465 10.590787 11.375896 12.180974 0.000000 2.126178 12.176404 2.795456 9.360524 2.194645 3.313788 9.977291 10.447327 1.110685 2.678807 11.277020 11.678126 3.617065 8.093646 4.751962 7.035442 5.779529 2.515561 3.100681 4.009217 4.101410 10.330652 9.353752 10.171951 10.814232 1.806120 0.000000 2.125380 11.375725 2.790385 8.727557 3.305847 2.194268 8.988010 10.011740 2.678773 1.110696 10.296213 11.169785 3.639710 7.626164 4.171444 6.361795 5.417107 4.096803 3.999686 3.101971 2.506549 9.262444 8.194845 10.000252 10.311471 3.663014 2.468835 0.000000 2.060490 12.144722 3.435148 9.674235 3.869548 2.187829 9.764817 11.050742 3.333273 1.100999 10.935012 12.057886 4.542600 8.625448 5.016012 7.262034 6.396483 4.905561 4.097138 2.482027 2.564621 10.123976 8.848704 11.120292 11.432457 4.112997 3.662655 1.806106 0.000000 11.409650 2.125174 8.768127 2.792760 10.057673 9.031963 2.193983 3.305052 11.199198 10.320558 1.110693 2.677813 7.663356 3.655375 6.397122 4.197679 5.446781 10.042013 10.377690 9.334397 8.229153 3.102127 2.502617 4.095568 3.999829 12.158989 11.126843 10.218050 10.749233 0.000000 12.148932 2.060429 9.692121 3.435288 11.071802 9.785396 2.187349 3.868863 12.058921 10.931537 1.101013 3.332899 8.641307 4.548343 7.276689 5.026224 6.408457 11.138827 11.473313 10.173163 8.862817 2.480580 2.564405 4.904681 4.097581 13.079883 11.896446 10.720822 11.260875 1.805961 0.000000 13.372384 2.062406 10.628970 3.442177 11.721217 11.267908 3.881777 2.187352 12.828761 12.432388 3.333178 1.101001 9.321557 4.517219 8.244134 5.820561 6.914806 11.392969 12.222715 11.763567 10.602502 4.118670 4.911794 2.576730 2.477507 13.711631 12.539591 12.122980 13.073508 3.662175 4.112837 0.000000 12.204437 2.126323 9.398299 2.799255 10.491222 10.016492 3.315276 2.195054 11.702570 11.295346 2.678616 1.110663 8.129006 3.633624 7.067681 4.775337 5.807895 10.212955 10.880174 10.396631 9.384143 4.014661 4.099028 2.515819 3.100516 12.571018 11.544234 11.120212 11.918230 2.468147 3.662353 1.805737 0.000000 4.687474 9.017554 2.063278 6.278218 2.602007 3.461619 7.127095 7.276937 3.791298 4.406469 8.231031 8.353597 1.098312 4.932823 2.151238 4.058673 2.646875 2.211219 3.301757 4.040160 3.729300 7.723626 6.656063 6.908532 7.875195 4.548942 3.744757 4.381161 5.414395 7.928589 9.019249 9.209170 8.059858 0.000000 9.003204 4.692704 6.278726 2.063326 7.277655 7.128926 3.461376 2.601431 8.336768 8.213822 4.412663 3.798575 4.933396 1.098299 4.059286 2.151431 2.647581 6.908548 7.890403 7.742489 6.657998 4.035657 3.727946 2.210710 3.294185 9.195240 8.025418 7.894134 9.004803 4.393785 5.418917 4.554104 3.760475 4.725192 0.000000 5.144621 7.660755 2.811334 5.185211 4.289200 2.835908 5.384687 6.582110 5.120734 4.024683 6.519286 7.505233 2.184944 4.154759 1.095434 2.756392 2.161097 4.677488 4.779474 3.462721 2.070100 5.931237 4.552517 6.708705 7.090695 6.167354 5.108913 3.977164 4.573040 6.307144 7.014297 8.533669 7.346695 3.133305 4.676880 0.000000 7.646610 5.154778 5.185431 2.810836 6.582737 5.386684 2.833897 4.288418 7.489436 6.500448 4.039703 5.131923 4.154613 2.184848 2.756142 1.095453 2.160979 6.708673 7.104640 5.954625 4.552618 3.442149 2.070661 4.677025 4.769333 8.521219 7.314441 6.269534 6.998350 4.006788 4.585021 6.175507 5.131960 4.676240 3.133412 2.551081 0.000000 6.746448 6.757654 3.997271 3.997706 4.916741 5.027665 5.026927 4.917004 6.016312 6.105892 6.119195 6.029954 2.644951 2.645267 2.154061 2.154101 1.102377 4.561573 5.554430 5.652885 4.783132 5.639986 4.781653 4.562324 5.543418 6.854788 5.789891 5.885115 6.989413 5.911280 7.000103 6.865786 5.817385 2.363883 2.364876 3.119550 3.119485 0.000000 C13H21N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,15,16,13,14,5,6,7,8,9,10,11,12,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3/rA:38OONNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s3;s4;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8334699 0.1047921 0.1014516 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= 10440 NPrTT= 52423 LenC2= 8297 LenP2D= 26363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.01D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.463009259997 -766.529799750163 -0.066790490165 -766.610777700593 -0.080977950431 -766.206840515083 0.403937185510 -766.624738441392 -0.417897926309 -766.665568168980 -0.040829727588 -766.666964847859 -0.001396678879 -766.667211815416 -0.000246967558 -766.667213951560 -0.000002136143 -766.667123798246 0.000090153313 -766.667118317990 0.000005480256 -766.667124692433 -0.000006374443 -766.667124707453 -0.000000015020 -766.667124736079 -0.000000028626 -766.667124736719 -0.000000000640 -766.667124737178 -0.000000000459 -766.667124737191 -0.000000000013 -766.667124737 17 7.629271648621e+02 -4.026786209926e+03 1.368287507975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882805. IVT= 156782 IEndB= 156782 NGot= 2818572288 MDV= 2563521176 LenX= 2563521176 LenY= 2563475791 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737192. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 2.80D+03 5.10D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 9.15D+02 7.36D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 1.39D+00 1.33D-01. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 2.48D-04 1.37D-03. 58 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 9.43D-09 8.37D-06. 3 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.78D-13 3.66D-08. 1 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 2.19D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 518 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.607 -0.048 143.242 19.948 -0.030 102.661 1027.181 -0.225 241.713 91.951 0.003 167.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1546.600S 2017-08-29T00:21:55.000+02:00 -18.87632 -18.87614 -14.18970 -14.18956 -10.09328 -10.09317 -10.06519 -10.06510 -10.06510 -10.06498 -10.06031 -10.06015 -10.05924 -10.05905 -10.05769 -10.03581 -10.03576 -1.05810 -1.05793 -1.01716 -1.01695 -0.87912 -0.84256 -0.83423 -0.83408 -0.80494 -0.76461 -0.72633 -0.72503 -0.70894 -0.68060 -0.64842 -0.63844 -0.62759 -0.60603 -0.60469 -0.57357 -0.55905 -0.54804 -0.54765 -0.54686 -0.54670 -0.52906 -0.52695 -0.51305 -0.51155 -0.49853 -0.49072 -0.48259 -0.48189 -0.47991 -0.45979 -0.45189 -0.44998 -0.44965 -0.43624 -0.43576 -0.43059 -0.38834 -0.37484 -0.36990 -0.32849 -0.32053 -0.30067 -0.22460 -0.14140 -0.10046 -0.07209 -0.06898 -0.04990 -0.04264 -0.03623 -0.03133 -0.02631 -0.02275 -0.02131 -0.01377 -0.00536 -0.00030 0.00136 0.00322 0.02142 0.02170 0.02379 0.02824 0.03955 0.04914 0.04958 0.05159 0.05733 0.05763 0.06089 0.06765 0.07630 0.08015 0.08438 0.09028 0.09437 0.09561 0.10448 0.10702 0.11023 0.12108 0.14190 0.15888 0.16477 0.16928 0.16980 0.17264 0.18677 0.18874 0.18925 0.19032 0.20559 0.20743 0.21026 0.21783 0.22392 0.22767 0.23698 0.23817 0.24333 0.24453 0.26373 0.26548 0.26772 0.27425 0.29489 0.29979 0.30888 0.31190 0.32025 0.33385 0.33682 0.34247 0.35481 0.36330 0.36821 0.37971 0.39416 0.42647 0.42821 0.44723 0.47000 0.49557 0.52748 0.55265 0.55734 0.58171 0.61469 0.70157 0.72678 0.73408 0.74311 0.76372 0.76454 0.76893 0.77311 0.78023 0.80686 0.80958 0.82454 0.82809 0.82962 0.84265 0.87911 0.88832 0.89159 0.89828 0.92366 0.92555 0.94951 0.98404 0.99117 0.99195 0.99887 1.00308 1.01027 1.02351 1.03147 1.04856 1.05127 1.09163 1.11819 1.12533 1.12624 1.20682 1.23690 1.24791 1.35008 1.36213 1.36632 1.36707 1.57749 1.57983 22.18662 22.33613 22.33686 22.34548 22.41125 22.41812 22.41923 22.46648 22.47096 22.51434 22.51493 22.56383 22.62656 31.35371 31.36091 41.40325 41.40348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.221122 -0.221319 -0.073504 -0.073966 -0.363000 -0.375103 -0.374407 -0.362287 -0.292551 -0.290504 -0.290766 -0.293015 -0.076807 -0.076248 -0.258300 -0.258584 -0.090944 0.228122 0.263428 0.265482 0.224595 0.265245 0.224607 0.227992 0.263277 0.255040 0.209633 0.209029 0.253318 0.208953 0.253200 0.254828 0.209826 0.241521 0.241457 0.239724 0.239774 0.213377 1.00000 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 O O N N C C C C C C C C C C C C C -0.221122 -0.221319 -0.073504 -0.073966 0.128550 0.114974 0.115445 0.128982 0.172122 0.171842 0.171387 0.171639 0.164714 0.165210 -0.018576 -0.018810 0.122433 1.00000 -9.11184000e-03 -8.47517311e-01 -1.38202340e-02 4.58607473e+02 -4.75054612e-02 1.43242407e+02 1.99482391e+01 -3.03976584e-02 1.02661242e+02 -17.0060 -7.2510 -5.0040 -0.0009 -0.0006 0.0004 20.4833 25.4086 40.5802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8594 24.9875 40.5757 42.6373 82.2862 123.3080 179.5638 184.6744 187.4992 195.8998 228.6124 286.9659 308.2655 313.5425 356.4978 367.7508 385.3267 418.4894 435.1507 442.1195 460.1545 461.1055 473.5611 548.3584 585.2530 608.5221 628.5838 774.2439 784.9972 811.2374 811.6944 824.1699 825.4932 836.4216 881.3281 894.9482 900.8472 903.3342 936.0846 987.9668 991.0872 997.9258 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