Gaussian 09 GINC-KIMIK2019 CBGUSER 000065899 EM64L-G09RevD.01 30-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 226.16599999999988 0 1 AuxInfo=1/0/N:17,13,7,6,18,15,11,8,14,9,16,5,10,4,12,3,2,1/CRV:5.3,6.3,9.3,11.3,13.3,15.3/rA:39OONCCCCCCC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s1s4;s5;s3;s1s10;s11;s10;s12;s2s14;s13;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32681.inp" -scrdir="/scratch/" chk=000065899.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 000065899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 9 12 16 39 4 8 11 5 9 19 6 10 20 7 21 22 8 23 24 25 26 27 28 12 14 13 29 30 15 17 31 32 16 33 18 34 18 35 36 37 38 1.4321 1.3696 1.3614 0.9726 1.4796 1.4738 1.4652 1.5516 1.5344 1.1013 1.537 1.5164 1.1009 1.5241 1.0952 1.0977 1.525 1.0962 1.0977 1.098 1.0915 1.0927 1.0977 1.4031 1.4042 1.5265 1.0943 1.0976 1.3994 1.5209 1.0922 1.0965 1.3971 1.0864 1.3917 1.087 1.3908 1.0948 1.0947 1.0948 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 16 4 4 8 3 3 3 5 5 9 4 4 4 6 6 10 5 5 5 7 7 21 6 6 6 8 8 23 3 3 3 7 7 25 1 1 1 4 4 27 5 5 12 3 3 3 13 13 29 1 1 10 11 11 11 17 17 31 10 10 16 12 12 18 2 2 14 13 13 13 35 35 36 15 15 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 12 39 8 11 11 5 9 19 9 19 19 6 10 20 10 20 20 7 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 12 14 14 13 29 30 29 30 30 10 15 15 17 31 32 31 32 32 16 33 33 18 34 34 14 18 18 35 36 37 36 37 37 16 38 38 115.4314 108.9948 110.3737 112.8704 108.977 110.0165 114.3253 109.3901 106.6348 108.6788 107.6222 109.582 110.0475 108.5368 114.7593 107.8095 105.8632 110.3023 111.4462 110.1661 108.1606 109.7825 106.9006 111.6026 109.5577 109.3121 109.8019 109.611 106.8363 111.6629 111.0786 112.7653 109.848 103.3227 107.8348 111.6627 104.5705 109.203 111.6658 112.1262 107.2468 120.1012 121.7583 118.0753 110.3171 110.7123 111.1645 106.4506 110.4051 107.6538 123.8577 115.3348 120.7974 111.3584 113.2086 110.5233 104.1643 109.4691 107.862 121.0269 120.2797 118.6925 120.2215 120.3569 119.4189 119.922 119.9686 120.1092 110.9639 111.0967 110.349 108.2894 107.9599 108.0687 119.7095 119.7908 120.4976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 9 9 39 39 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 3 3 9 9 9 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 10 10 10 20 20 20 4 4 6 6 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 14 14 5 5 12 12 3 3 3 29 29 29 30 30 30 1 1 10 10 11 11 11 31 31 31 32 32 32 10 10 33 33 12 12 34 34 2 2 14 14 1 1 1 1 1 2 2 3 3 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 4 4 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 12 12 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 4 27 28 10 15 14 18 5 9 19 5 9 19 7 25 26 7 25 26 13 29 30 13 29 30 6 10 20 6 10 20 6 10 20 1 27 28 1 27 28 1 27 28 7 21 22 7 21 22 7 21 22 12 14 12 14 12 14 8 23 24 8 23 24 8 23 24 3 25 26 3 25 26 3 25 26 1 15 1 15 16 33 16 33 17 31 32 17 31 32 17 31 32 18 34 18 34 35 36 37 35 36 37 35 36 37 2 18 2 18 16 38 16 38 15 38 15 38 -47.1715 -168.0817 77.4039 14.3829 -166.768 0.1549 -179.9695 -61.3436 178.7201 57.9686 176.439 56.5026 -64.2489 59.3296 -63.6692 175.1516 -176.1904 60.8107 -60.3684 -178.4137 -60.8433 58.7647 58.5882 176.1586 -64.2334 59.1098 -173.8054 -58.3854 -176.3914 -49.3065 66.1135 -60.6356 66.4492 -178.1308 -173.182 -56.499 63.8927 65.0077 -178.3092 -57.9175 -51.4549 65.2282 -174.3801 -54.4851 -174.6425 66.8677 -178.8692 60.9734 -57.5164 63.4644 -56.693 -175.1828 20.4847 -162.5094 144.6226 -38.3715 -96.6131 80.3928 52.7442 174.5704 -68.6737 174.8604 -63.3134 53.4425 -68.8364 52.9899 169.7457 -55.1549 68.5418 -176.6172 -176.84 -53.1433 61.6976 66.0895 -170.2139 -55.3729 -1.1348 -179.9238 -178.2496 2.9614 -179.4514 0.2017 -2.3871 177.266 -179.1169 -62.1446 58.9774 60.7134 177.6857 -61.1923 -55.8522 61.1202 -177.7578 179.3631 -0.031 -1.7496 178.8563 -60.3349 60.1972 -179.9578 177.3143 -62.1536 57.6914 62.1797 -177.2882 -57.4431 -179.5396 0.5849 0.8019 -179.0736 -0.1262 -179.5975 179.2736 -0.1977 -179.1733 0.2943 0.7021 -179.8303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 10157 LenP2D= 33085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.96D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00352 0.00611 0.00642 0.00879 0.00940 0.00968 0.01407 0.01723 0.01861 0.02064 0.02083 0.02115 0.02146 0.02171 0.02185 0.02194 0.02206 0.02250 0.03111 0.03619 0.03757 0.03822 0.04290 0.04475 0.04529 0.04862 0.04953 0.05002 0.05157 0.05413 0.05565 0.05592 0.05638 0.05672 0.05736 0.06003 0.06106 0.07576 0.07839 0.08094 0.08196 0.09355 0.09605 0.09801 0.11441 0.11846 0.11931 0.12062 0.13031 0.14559 0.15357 0.15628 0.15988 0.16000 0.16005 0.16009 0.16321 0.16520 0.16785 0.19463 0.19883 0.20273 0.21731 0.21949 0.22482 0.23383 0.24013 0.24776 0.24979 0.26656 0.27781 0.28384 0.29341 0.29589 0.30124 0.30441 0.30946 0.33342 0.33589 0.33688 0.33896 0.33936 0.33940 0.33987 0.34033 0.34120 0.34146 0.34224 0.34268 0.34290 0.34305 0.34403 0.34547 0.34715 0.35105 0.35184 0.35239 0.35816 0.37485 0.40109 0.40514 0.40882 0.41833 0.44410 0.45779 0.46693 0.48050 0.49305 0.51683 0.52862 RFO step: Lambda=-4.46004184D-08. 1 2 0.00076721 0.00000035 0.00000025 0.00000004 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 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.78806 2.66869 2.66934 1.86889 2.82514 2.81701 2.82139 2.94216 2.91551 2.12372 2.92304 2.89508 2.10138 2.91359 2.08934 2.09546 2.90798 2.09173 2.09254 2.12237 2.08309 2.07756 2.09623 2.68271 2.68038 2.91933 2.08680 2.12108 2.67221 2.91906 2.09051 2.09246 2.66774 2.07450 2.65587 2.06755 2.67122 2.09051 2.09120 2.08795 2.06637 2.01759 1.92994 1.91655 1.97698 1.94328 1.91692 1.97176 1.93297 1.88384 1.88866 1.86691 1.91817 1.93069 1.84667 1.99102 1.87135 1.89927 1.91035 1.93744 1.90711 1.91337 1.92702 1.86832 1.94053 1.92937 1.91191 1.90446 1.89865 1.87759 1.95494 1.92789 1.89419 1.90624 1.90411 1.87457 1.93165 1.80060 1.91527 1.97770 1.92292 1.91198 2.10419 2.12743 2.05144 1.98909 1.88968 1.94309 1.86399 1.90512 1.86721 2.14459 2.02042 2.11806 1.94316 1.93576 1.89296 1.89838 1.92237 1.86988 2.11557 2.08392 2.08368 2.10063 2.06988 2.11265 2.14353 2.03739 2.10226 1.94093 1.94063 1.93912 1.88003 1.88076 1.87962 2.07812 2.12119 2.08385 -0.81621 -2.93704 1.30969 0.25060 -2.90697 -0.00033 -3.13990 -1.06764 3.11136 1.01748 3.03091 0.92672 -1.16716 1.03267 -1.09646 3.13594 -3.04665 1.10740 -0.94338 -3.06969 -0.99842 1.04941 1.04332 3.11458 -1.12077 1.05409 -3.01503 -0.96089 -3.07252 -0.85847 1.19568 -1.05791 1.15614 -3.07290 -3.03363 -1.02083 1.12816 1.12660 3.13940 -0.99479 -0.90225 1.11055 -3.02365 -0.97634 -3.09079 1.13581 3.12709 1.01265 -1.04394 1.02295 -1.09150 3.13510 0.33531 -2.82350 2.50839 -0.65042 -1.68631 1.43806 0.93355 3.05160 -1.16551 3.06251 -1.10263 0.96344 -1.16649 0.95156 3.01763 -0.97190 1.16957 -3.06940 -3.10446 -0.96299 1.08122 1.13499 -3.00672 -0.96251 -0.00739 -3.13214 -3.13250 0.02594 -3.14077 0.00675 -0.01591 3.13162 2.92490 -1.24178 0.80709 0.83905 2.95555 -1.27877 -1.17388 0.94263 2.99149 3.14051 0.00486 -0.01680 3.13074 -1.07814 1.01687 3.11013 3.06686 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-0.00051 -0.00001 -0.00004 -0.00005 -0.00008 0.00010 0.00002 0.00005 -0.00002 -0.00006 0.00001 -0.00004 0.00004 -0.00013 -0.00003 -0.00011 0.00002 -0.00003 0.00002 0.00001 -0.00011 0.00003 0.00009 -0.00001 0.00004 0.00000 0.00003 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00004 0.00003 -0.00003 0.00006 0.00006 -0.00010 -0.00004 0.00002 0.00004 -0.00006 0.00005 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00015 0.00006 0.00001 -0.00008 0.00012 -0.00015 0.00019 -0.00001 0.00002 0.00003 -0.00008 -0.00011 0.00009 -0.00001 -0.00007 0.00008 0.00002 -0.00011 0.00000 -0.00003 0.00004 0.00008 0.00002 0.00009 0.00006 -0.00003 -0.00013 -0.00002 0.00004 0.00003 -0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00019 -0.00002 0.00010 0.00002 0.00001 0.00007 0.00005 -0.00013 0.00008 0.00015 -0.00017 0.00002 0.00000 -0.00003 0.00003 -0.00009 0.00017 -0.00008 -0.00027 0.00009 0.00005 0.00021 -0.00003 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00005 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-0.00148 -0.00149 -0.00002 -0.00006 -0.00006 -0.00011 0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00003 2.78793 2.66866 2.66923 1.86891 2.82511 2.81703 2.82140 2.94205 2.91555 2.12381 2.92303 2.89512 2.10137 2.91361 2.08935 2.09545 2.90802 2.09173 2.09254 2.12241 2.08312 2.07752 2.09629 2.68277 2.68029 2.91928 2.08683 2.12112 2.67215 2.91911 2.09047 2.09249 2.66778 2.07453 2.65590 2.06756 2.67123 2.09050 2.09121 2.08794 2.06638 2.01744 1.93000 1.91656 1.97689 1.94340 1.91678 1.97195 1.93296 1.88386 1.88869 1.86683 1.91806 1.93078 1.84666 1.99095 1.87143 1.89929 1.91024 1.93745 1.90708 1.91341 1.92710 1.86834 1.94062 1.92943 1.91188 1.90432 1.89862 1.87762 1.95496 1.92788 1.89418 1.90619 1.90416 1.87457 1.93146 1.80058 1.91537 1.97772 1.92293 1.91205 2.10424 2.12730 2.05153 1.98924 1.88951 1.94311 1.86399 1.90509 1.86724 2.14450 2.02059 2.11798 1.94290 1.93586 1.89302 1.89859 1.92234 1.86982 2.11557 2.08391 2.08368 2.10065 2.06994 2.11258 2.14362 2.03738 2.10218 1.94085 1.94053 1.93920 1.88006 1.88082 1.87962 2.07817 2.12110 2.08389 -0.81724 -2.93799 1.30862 0.25142 -2.90616 -0.00058 -3.14011 -1.06789 3.11105 1.01716 3.03055 0.92631 -1.16759 1.03247 -1.09661 3.13581 -3.04686 1.10724 -0.94352 -3.06999 -0.99875 1.04903 1.04298 3.11421 -1.12119 1.05463 -3.01460 -0.96039 -3.07183 -0.85788 1.19634 -1.05729 1.15667 -3.07231 -3.03334 -1.02067 1.12844 1.12694 3.13961 -0.99447 -0.90191 1.11075 -3.02332 -0.97669 -3.09112 1.13546 3.12675 1.01232 -1.04427 1.02257 -1.09186 3.13473 0.33446 -2.82417 2.50741 -0.65121 -1.68722 1.43734 0.93349 3.05147 -1.16558 3.06241 -1.10280 0.96334 -1.16649 0.95149 3.01762 -0.97155 1.16989 -3.06909 -3.10416 -0.96272 1.08150 1.13534 -3.00641 -0.96219 -0.00721 -3.13195 -3.13250 0.02595 -3.14091 0.00666 -0.01586 3.13171 2.92540 -1.24114 0.80775 0.83967 2.95633 -1.27798 -1.17328 0.94338 2.99226 3.14046 0.00486 -0.01685 3.13073 -1.07942 1.01551 3.10877 3.06550 -1.12276 0.97050 1.02103 3.11596 -1.07397 3.14033 -0.00340 -0.00724 3.13221 -0.00313 -3.13763 3.13232 -0.00218 -3.13050 0.00415 0.01310 -3.13544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.004426 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.123555e-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 R40 R41 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 9 12 16 39 4 8 11 5 9 19 6 10 20 7 21 22 8 23 24 25 26 27 28 12 14 13 29 30 15 17 31 32 16 33 18 34 18 35 36 37 38 1.4754 1.4122 1.4126 0.989 1.495 1.4907 1.493 1.5569 1.5428 1.1238 1.5468 1.532 1.112 1.5418 1.1056 1.1089 1.5388 1.1069 1.1073 1.1231 1.1023 1.0994 1.1093 1.4196 1.4184 1.5448 1.1043 1.1224 1.4141 1.5447 1.1063 1.1073 1.4117 1.0978 1.4054 1.0941 1.4135 1.1063 1.1066 1.1049 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 16 4 4 8 3 3 3 5 5 9 4 4 4 6 6 10 5 5 5 7 7 21 6 6 6 8 8 23 3 3 3 7 7 25 1 1 1 4 4 27 5 5 12 3 3 3 13 13 29 1 1 10 11 11 11 17 17 31 10 10 16 12 12 18 2 2 14 13 13 13 35 35 36 15 15 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 12 39 8 11 11 5 9 19 9 19 19 6 10 20 10 20 20 7 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 12 14 14 13 29 30 29 30 30 10 15 15 17 31 32 31 32 32 16 33 33 18 34 34 14 18 18 35 36 37 36 37 37 16 38 38 115.5995 110.5776 109.8102 113.2724 111.3417 109.8317 112.9735 110.7512 107.936 108.2124 106.9661 109.903 110.6202 105.8062 114.0768 107.2206 108.8202 109.455 111.0074 109.2696 109.628 110.4102 107.0466 111.184 110.545 109.5444 109.1174 108.7844 107.5777 112.0097 110.4597 108.5292 109.2194 109.0973 107.4051 110.6755 103.1669 109.7366 113.314 110.175 109.5482 120.5614 121.8927 117.5389 113.9665 108.2709 111.3311 106.7988 109.1554 106.9832 122.876 115.7616 121.3559 111.3351 110.9111 108.4589 108.7691 110.1436 107.1363 121.2133 119.4 119.3858 120.3575 118.5956 121.0461 122.8152 116.734 120.4507 111.2071 111.1897 111.1033 107.7176 107.7596 107.6942 119.0673 121.5354 119.396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 12 12 12 9 9 39 39 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 3 3 9 9 9 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 10 10 10 20 20 20 4 4 6 6 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 14 14 5 5 12 12 3 3 3 29 29 29 30 30 30 1 1 10 10 11 11 11 31 31 31 32 32 32 10 10 33 33 12 12 34 34 2 2 14 1 1 1 1 1 2 2 3 3 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 4 4 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 12 12 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 4 27 28 10 15 14 18 5 9 19 5 9 19 7 25 26 7 25 26 13 29 30 13 29 30 6 10 20 6 10 20 6 10 20 1 27 28 1 27 28 1 27 28 7 21 22 7 21 22 7 21 22 12 14 12 14 12 14 8 23 24 8 23 24 8 23 24 3 25 26 3 25 26 3 25 26 1 15 1 15 16 33 16 33 17 31 32 17 31 32 17 31 32 18 34 18 34 35 36 37 35 36 37 35 36 37 2 18 2 18 16 38 16 38 15 38 15 -46.7655 -168.2802 75.0395 14.3582 -166.5571 -0.0186 -179.903 -61.1711 178.2676 58.2971 173.6583 53.097 -66.8735 59.1678 -62.8228 179.6762 -174.5601 63.4494 -54.0517 -175.8802 -57.2055 60.1267 59.7778 178.4525 -64.2153 60.3951 -172.7487 -55.0549 -176.0426 -49.1865 68.5074 -60.6139 66.2422 -176.0639 -173.8141 -58.4893 64.6389 64.5495 179.8744 -56.9975 -51.6951 63.6297 -173.2421 -55.9402 -177.089 65.0772 179.1692 58.0203 -59.8135 58.6106 -62.5382 179.628 19.2119 -161.7749 143.7202 -37.2666 -96.6187 82.3945 53.4886 174.8439 -66.7789 175.4688 -63.1759 55.2013 -66.8348 54.5205 172.8977 -55.6859 67.0114 -175.8637 -177.8725 -55.1753 61.9496 65.0302 -172.2726 -55.1477 -0.4237 -179.4584 -179.4788 1.4865 -179.9531 0.3869 -0.9114 179.4286 167.5845 -71.1488 46.2427 48.0739 169.3405 -73.2679 -67.2582 54.0085 171.4 179.9377 0.2783 -0.9625 179.3781 -61.7726 58.2621 178.1975 175.7184 -64.2469 55.6885 58.5813 178.616 -61.4486 179.9285 -0.1914 -0.4115 179.4687 -0.1819 -179.7742 179.4691 -0.1233 -179.3631 0.238 0.7497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:17,13,7,6,18,15,11,8,14,9,16,5,10,4,12,3,2,1/CRV:5.3,6.3,9.3,11.3,13.3,15.3/rA:39OONCCCCCCC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s1s4;s5;s3;s1s10;s11;s10;s12;s2s14;s13;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.512603 0.000000 3.780911 7.398530 0.000000 2.455157 6.161278 1.479594 0.000000 2.931922 4.939843 2.483633 1.551636 0.000000 4.309249 5.217889 2.929857 2.523595 1.536996 0.000000 5.185336 6.700681 2.481372 2.905026 2.512128 1.524088 0.000000 4.875811 7.601436 1.473828 2.424815 2.910680 2.521889 1.525010 0.000000 1.432096 6.328389 2.532614 1.534449 2.474929 3.845573 4.338392 3.823085 0.000000 2.446574 3.676889 3.813780 2.513962 1.516356 2.571744 3.894827 4.331797 2.786276 0.000000 4.256845 8.611598 1.465239 2.453827 3.812387 4.307403 3.763515 2.392403 2.980347 4.961149 0.000000 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4.878963 2.863145 7.549545 2.446145 8.992173 2.452280 1.405424 1.413550 9.992056 0.000000 2.634682 6.329168 2.165312 1.123825 2.186482 2.767522 3.288588 2.697136 2.157589 2.820187 2.831781 2.980400 4.277255 4.044937 4.239215 5.046525 5.323107 5.132109 0.000000 3.439772 5.420362 2.646040 2.145627 1.112000 2.155828 2.709795 3.208886 2.756894 2.163970 4.016145 3.118379 5.002016 3.031975 4.380446 4.312969 6.314603 4.870480 3.074443 0.000000 5.017396 4.800237 3.953771 3.513275 2.200271 1.105630 2.178259 3.495674 4.699611 2.843942 5.414234 4.235754 6.291786 2.780501 5.221654 4.126215 7.765942 5.186902 3.794253 2.519131 0.000000 4.438600 5.315374 3.403281 2.813258 2.180433 1.108872 2.190710 2.852865 4.184914 2.831948 4.639202 3.903307 5.687257 3.215259 4.949995 4.428929 7.058433 5.174746 2.574819 3.077951 1.780679 0.000000 6.203912 7.280775 3.456064 3.914500 3.491837 2.190942 1.106895 2.170007 5.408086 4.756768 4.628951 5.921494 5.002232 5.158970 7.140510 6.520889 6.514882 7.405562 4.071758 3.748018 2.546028 2.504455 0.000000 5.579528 7.053117 2.794329 3.373542 2.812189 2.178444 1.107323 2.166005 4.607737 4.229425 4.130059 5.368603 4.482040 4.780526 6.659095 6.190461 6.016035 7.015867 4.011248 2.538043 2.479531 3.099436 1.786532 0.000000 5.046802 7.854451 2.157313 2.728627 3.363747 2.842578 2.183403 1.123111 4.154966 4.607304 2.760704 5.265616 3.428176 5.531795 6.561880 6.778674 4.741195 7.230517 2.497246 3.944013 3.852220 2.700730 2.471726 3.091575 0.000000 5.854204 8.744395 2.117001 3.394460 3.906700 3.489136 2.166356 1.102323 4.642399 5.397159 2.646674 6.148902 2.563286 6.330373 7.538142 7.685679 4.058901 8.221276 3.707362 3.994363 4.319329 3.857281 2.504177 2.454742 1.793641 0.000000 2.030854 7.457610 2.832349 2.220712 3.499041 4.742023 5.040525 4.201688 1.099395 3.874914 2.669437 3.300711 4.071405 5.286609 4.423926 6.051092 4.582312 5.701109 2.554944 3.761206 5.649758 4.936891 6.033165 5.323046 4.399171 4.873584 0.000000 2.124285 6.594950 2.836473 2.188901 2.716890 4.179457 4.571718 4.202453 1.109275 3.098478 3.361236 2.842183 4.557488 4.403613 4.039983 5.252370 5.372149 5.114217 3.088685 2.506342 4.846182 4.724851 5.667762 4.539312 4.761590 4.884552 1.804237 0.000000 3.895014 8.838248 2.117150 2.707415 4.103264 4.959527 4.622914 3.407489 2.547590 5.072655 1.104289 4.947847 2.142911 6.455617 6.229684 7.482270 2.653411 7.393367 3.173432 4.156594 5.948145 5.276044 5.523357 4.793682 3.759736 3.652597 1.998542 2.818729 0.000000 4.403550 8.939786 2.169814 2.785470 4.245883 4.645925 4.228747 2.780336 3.316225 5.270920 1.122427 5.290929 2.187308 6.570893 6.564546 7.635138 2.853290 7.638353 2.658103 4.663243 5.738910 4.634335 4.881320 4.761041 2.603620 3.065061 2.874687 3.996980 1.789800 0.000000 6.427263 10.348402 2.915644 4.300064 5.340323 5.322150 4.196592 2.802361 5.092461 6.730542 2.197785 7.125838 1.106251 7.885478 8.509162 9.154197 2.170147 9.437047 4.531477 5.402904 6.262973 5.576937 4.578512 4.400461 3.058939 2.101573 4.864935 5.363218 3.071652 2.496216 0.000000 6.008957 10.041737 2.691078 4.095103 5.007176 5.340587 4.310895 3.191563 4.545151 6.383117 2.166984 6.737843 1.107281 7.570097 8.126400 8.825913 2.188657 9.079082 4.726398 4.732475 6.178132 5.890965 4.977302 4.125787 3.911301 2.648433 4.395957 4.454020 2.546725 3.090964 1.780927 0.000000 4.654483 2.725664 5.225907 4.256046 2.788067 2.738156 4.150710 5.220566 4.914116 2.178471 6.619029 3.426103 7.748274 1.097780 3.909567 2.172306 9.104987 3.441304 4.486753 3.110958 2.109911 3.027390 4.638208 4.346132 5.493441 6.165627 5.970900 5.000675 6.876247 6.905853 7.919895 7.644181 0.000000 2.570436 4.584912 6.267245 4.821054 4.726427 5.916127 7.170983 7.180171 4.018658 3.447444 6.847277 2.162788 8.349156 3.905606 1.094101 3.431907 9.061883 2.181356 4.758167 5.210949 6.246510 5.842818 8.029920 7.529806 7.201023 8.198328 4.504478 4.375664 6.446354 6.850460 8.952153 8.555750 5.003370 0.000000 6.267866 11.281924 4.146379 5.122273 6.438547 7.108708 6.390420 5.040860 4.960554 7.515722 2.831099 7.394596 2.201407 8.877488 8.638529 9.936060 1.106250 9.837365 5.526847 6.324900 8.073699 7.459280 7.120561 6.402050 5.391354 4.746077 4.262685 5.010217 2.478477 3.278106 3.099833 2.537269 9.220222 8.757463 0.000000 6.590413 11.488588 4.251214 5.224465 6.645999 7.049239 6.285687 4.773574 5.395433 7.747483 2.803029 7.674410 2.201464 9.084929 8.919904 10.159537 1.106616 10.092018 5.289124 6.795815 8.096673 7.161193 6.826357 6.563780 4.769256 4.455035 4.667110 5.773650 2.955296 2.653406 2.552546 3.114514 9.394765 9.061092 1.787035 0.000000 7.584372 12.220972 4.726206 5.984512 7.202794 7.528614 6.506214 5.133449 6.219779 8.471027 3.517262 8.576635 2.199072 9.755819 9.898628 10.935101 1.104898 11.006474 6.307840 7.104797 8.472296 7.849221 7.004101 6.520669 5.427523 4.500070 5.655946 6.319824 3.696580 3.841483 2.495064 2.553258 9.933853 10.134137 1.786126 1.785677 0.000000 4.578743 2.604096 7.653550 6.202386 5.488426 6.285105 7.767328 8.239931 5.852428 3.956452 8.577380 3.446553 10.037898 3.437079 2.185974 2.170527 10.992361 1.093477 6.143350 5.943129 6.190061 6.181119 8.448701 8.090773 8.274795 9.306662 6.607803 6.075983 8.378124 8.629388 10.497070 10.138431 4.333780 2.541605 10.803173 11.061288 12.021757 0.000000 6.090543 0.988972 7.500326 6.374576 5.017493 5.036674 6.468409 7.538617 6.760918 3.949226 8.830114 4.684477 10.042597 2.538607 4.414131 1.988812 11.346297 3.244954 6.463841 5.321257 4.345501 5.085396 6.832349 6.662253 7.701487 8.505522 7.786440 6.841364 8.989864 9.036260 10.240352 9.958860 2.360113 5.383847 11.397683 11.582789 12.218561 3.574736 0.000000 0.9624811 0.2087919 0.1750302 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= 214 214 215 215 215 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 11325 NPrTT= 57057 LenC2= 10120 LenP2D= 32851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 215 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.979878070530 -788.093635232565 -0.113757162035 -788.303859673311 -0.210224440747 -788.304988140249 -0.001128466938 -788.313682674572 -0.008694534323 -788.314339686848 -0.000657012276 -788.314368055202 -0.000028368354 -788.314372605415 -0.000004550212 -788.314388238160 -0.000015632745 -788.314388487004 -0.000000248844 -788.314388513916 -0.000000026912 -788.314388635447 -0.000000121531 -788.314388643958 -0.000000008511 -788.314388644148 -0.000000000190 -788.314388644171 -0.000000000023 -788.314388644194 -0.000000000023 -788.314388644 16 7.855000318169e+02 -4.552697583201e+03 1.620749947323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16243906e+00 9.73779742e-01 2.75984271e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 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 1 1 1 1 1 1 1 1 0.007254308 -0.020948999 -0.008733508 -0.035259103 0.006012480 -0.001793199 -0.001972594 -0.000009583 0.007030452 -0.006020536 0.007644446 0.014928479 0.000479079 0.001976345 -0.005078134 -0.004097471 0.001435248 0.001657601 -0.005903535 0.000365893 -0.000905492 -0.008547438 0.016157039 0.011938153 0.023118421 -0.003015325 0.002883389 0.004221742 0.007252110 0.001132000 0.008430078 0.004622518 0.013061943 -0.017484301 0.003008516 -0.003413306 0.011964164 -0.004890075 -0.005102118 0.006403020 -0.002193801 -0.000221419 -0.005188814 -0.004248921 -0.000741975 0.019949772 -0.003510903 0.001507581 0.004570277 -0.006857546 0.002962036 -0.011445197 -0.011527833 -0.003350359 -0.004173585 -0.001891815 -0.013399228 0.007765264 0.000460859 0.005865685 -0.007022854 0.003345213 0.002258345 -0.002212512 -0.001945643 -0.006803005 0.002658339 0.005699672 -0.003938458 0.002167087 -0.000547741 0.006166885 -0.000113830 -0.001586620 -0.014790498 0.008717965 -0.006689976 0.001339437 0.003454947 -0.004665734 -0.002225100 0.000680002 0.005095884 0.007968017 -0.003077370 -0.006150090 0.002683857 0.001573577 -0.002990781 -0.014966856 -0.004311943 0.008540814 -0.001310353 -0.003662164 0.002149399 0.005655221 0.002757477 0.008154038 0.000536439 0.002671312 -0.004862679 -0.000362932 0.001178052 -0.008011422 0.001849102 0.000744982 -0.001734793 -0.007119376 0.006814661 0.000894055 0.001195156 -0.005757132 0.000061146 -0.000632369 -0.001324146 0.015404609 0.002267909 0.035259103 0.007746905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.331284166647 -788.331293528468 -0.000009361821 -788.331293314034 0.000000214435 -788.331293586873 -0.000000272839 -788.331293591765 -0.000000004893 -788.331293592720 -0.000000000955 -788.331293592840 -0.000000000120 -788.331293592842 -0.000000000002 -788.331293593 8 7.843422432215e+02 -4.514953972905e+03 1.602648740418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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214 215 216 217 218 219 220 221 222 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S 1.13234 0.85934 0.94523 0.90535 0.97175 1.17042 1.28477 0.17071 0.36131 0.44376 1.13231 0.85944 0.94810 0.90122 1.12042 1.01788 1.31393 0.39003 0.22895 0.52824 1.15944 0.83079 0.82845 0.80738 0.88698 0.89982 1.20846 0.06629 0.05019 0.36993 1.17435 0.81405 0.72645 0.56733 0.81036 0.87227 0.90922 0.02611 -0.00225 0.16502 1.17429 0.81396 0.72002 0.58449 0.85779 0.86849 0.90803 0.01882 0.05878 0.14352 1.17429 0.81419 0.72244 0.63640 0.88186 0.86931 0.90944 0.11788 0.13220 0.20652 1.17427 0.81419 0.72163 0.63782 0.85594 0.89154 0.91694 0.07149 0.14622 0.18561 1.17433 0.81417 0.73056 0.63409 0.92934 0.80666 0.89593 0.14426 0.05629 0.19341 1.17439 0.81406 0.74262 0.65756 0.74771 0.91003 0.93271 0.10297 0.14426 0.18488 1.17432 0.81388 0.74481 0.42498 0.90542 0.89536 0.80140 -0.09444 -0.23082 0.20723 1.17435 0.81417 0.73211 0.62633 0.83568 0.87330 0.91581 0.02905 0.11870 0.18638 1.17438 0.81386 0.76302 0.37219 0.83852 0.87410 0.83984 -0.04291 0.06597 0.19365 1.17429 0.81426 0.72375 0.61583 0.85279 0.88526 0.92040 0.06986 0.14341 0.20062 1.17427 0.81404 0.73718 0.58503 0.90466 0.92155 0.82207 0.09712 0.21852 0.28520 1.17434 0.81407 0.74901 0.54683 0.90339 0.93979 0.78542 0.02804 0.16055 0.25364 1.17443 0.81399 0.76970 0.32445 0.81517 0.89215 0.82661 0.00413 -0.08278 0.19402 1.17425 0.81436 0.72349 0.69274 0.89606 0.88697 0.91798 0.19312 0.17700 0.21866 1.17434 0.81412 0.74846 0.55400 0.94256 0.89427 0.79240 0.13483 0.05779 0.24382 0.50888 0.28324 0.50986 0.25314 0.51790 0.27376 0.51190 0.27189 0.51347 0.28787 0.51225 0.28053 0.51040 0.31570 0.51984 0.25909 0.51852 0.25252 0.51234 0.27476 0.51961 0.27898 0.51064 0.31554 0.51664 0.27670 0.51143 0.27293 0.51503 0.27558 0.51187 0.23733 0.51079 0.27832 0.51033 0.27969 0.51100 0.26741 0.51140 0.23596 0.48651 0.16479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C 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 H H H H H H H H -0.244984 -0.440523 -0.107727 -0.062897 -0.148189 -0.464528 -0.415652 -0.379043 -0.411194 0.357853 -0.305889 0.107380 -0.400464 -0.559636 -0.355088 0.268122 -0.694623 -0.356588 0.207884 0.237009 0.208338 0.216219 0.198657 0.207220 0.173906 0.221069 0.228950 0.212907 0.201412 0.173816 0.206656 0.215635 0.209395 0.250808 0.210888 0.209974 0.221594 0.252634 0.348697 0.00000 1.17887775e+00 9.91763462e-01 4.02020121e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9964 2.5208 0.1022 3.9171 -112.0169 -101.3225 -111.2704 -5.7654 -2.6884 0.4131 -3.8136 6.8808 -3.0671 -5.7654 -2.6884 0.4131 29.0611 15.9998 5.0093 -45.5237 5.7112 -0.2789 -10.8225 -1.8555 5.9688 -11.3838 -6796.4451 -1419.6422 -217.4098 46.1092 17.1358 -14.9969 0.2721 16.2357 -8.4060 -1151.6982 -1158.3131 -282.7074 35.6818 0.2546 5.1718 0 -788.3312936 5.608E-9 1.526E-5 -2.8353329,5.1156714,-2.2803385,-4.2863974,-1.9987416,0.3071124 C01 [X(C15H21N1O2)] 1.1788777 0.9917635 0.040202 @ 0.000044366 0.000022488 -0.000019269 0.000014980 -0.000030907 -0.000004934 -0.000011888 0.000007928 -0.000010441 -0.000001448 0.000005166 0.000008529 0.000014856 -0.000011434 0.000005740 -0.000006551 0.000013892 -0.000024843 -0.000011372 -0.000001442 -0.000009479 -0.000001300 0.000016978 0.000009475 -0.000018963 -0.000042431 0.000017734 -0.000034334 0.000028897 0.000012164 0.000023013 -0.000001762 0.000006528 -0.000030329 -0.000044810 0.000011588 -0.000005195 0.000014112 -0.000040979 0.000041185 -0.000015279 0.000002429 0.000033826 0.000013580 0.000017957 -0.000018243 0.000020226 0.000009385 0.000010555 -0.000022121 -0.000000258 -0.000005536 0.000011599 0.000015214 0.000001973 -0.000006287 -0.000012550 0.000008182 0.000002767 -0.000004148 -0.000002556 -0.000004542 -0.000009707 -0.000000526 -0.000012024 0.000001412 0.000007783 -0.000010273 -0.000018237 -0.000000435 0.000001573 -0.000014145 -0.000004053 -0.000002487 -0.000017006 0.000006579 -0.000004544 -0.000011581 -0.000014582 0.000007549 0.000007774 -0.000000365 0.000020429 0.000018662 -0.000014097 0.000003519 0.000014927 -0.000000254 -0.000012622 -0.000008267 -0.000011431 0.000001993 0.000016221 0.000007576 0.000008006 0.000003694 0.000000148 0.000004113 -0.000006155 -0.000006093 -0.000001859 0.000016802 -0.000006498 0.000014730 0.000005459 -0.000006922 0.000002390 0.000004269 -0.000006991 -0.000002742 -0.000012272 0.000001748 -0.000004767 0.000013237 0.000003190 0.000010397 0.000005067 226.16599999999988 AuxInfo=1/0/N:17,13,7,6,18,15,11,8,14,9,16,5,10,4,12,3,2,1/CRV:5.3,6.3,9.3,11.3,13.3,15.3/rA:39OONCCCCCCC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s1s4;s5;s3;s1s10;s11;s10;s12;s2s14;s13;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000065899 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:17,13,7,6,18,15,11,8,14,9,16,5,10,4,12,3,2,1/CRV:5.3,6.3,9.3,11.3,13.3,15.3/rA:39OONCCCCCCC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s1s4;s5;s3;s1s10;s11;s10;s12;s2s14;s13;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18341.inp" -scrdir="/scratch/" chk=000065899-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000043 0.019309 0.004954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.293943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.6316794091 222 516 222 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:17,13,7,6,18,15,11,8,14,9,16,5,10,4,12,3,2,1/CRV:5.3,6.3,9.3,11.3,13.3,15.3/rA:39OONCCCCCCC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s1s4;s5;s3;s1s10;s11;s10;s12;s2s14;s13;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.626292 0.000000 3.819116 7.533731 0.000000 2.482825 6.283169 1.495000 0.000000 2.968179 5.059563 2.497669 1.556924 0.000000 4.346830 5.321988 2.963760 2.540924 1.546805 0.000000 5.235717 6.814799 2.511885 2.929608 2.521590 1.541805 0.000000 4.921556 7.730150 1.490698 2.442902 2.919570 2.541637 1.538837 0.000000 1.475380 6.477575 2.532947 1.542823 2.506744 3.882776 4.371590 3.839206 0.000000 2.487206 3.773898 3.848825 2.539899 1.532011 2.583249 3.917566 4.364271 2.841175 0.000000 4.294860 8.775227 1.493013 2.495575 3.853216 4.382272 3.838675 2.463983 2.963018 5.022965 0.000000 1.412209 4.218402 4.301894 2.847020 2.564001 3.820282 5.027212 5.124956 2.443682 1.419629 5.147845 0.000000 5.783767 10.075362 2.547432 3.885478 5.036913 5.335564 4.389568 3.006528 4.386352 6.356544 1.544841 6.606604 0.000000 3.748157 2.479829 5.059369 3.861926 2.579736 3.036442 4.517132 5.314981 4.250619 1.418398 6.335286 2.426763 7.602172 0.000000 2.393702 3.696272 5.710726 4.244053 3.872347 4.982528 6.312514 6.495539 3.713055 2.470652 6.497344 1.414072 7.978632 2.811873 0.000000 4.216468 1.412551 6.299375 4.981012 3.879239 4.408435 5.912194 6.645721 5.085570 2.465789 7.472751 2.806886 8.819433 1.411706 2.429754 0.000000 6.523365 11.296834 3.889440 5.030306 6.337906 6.778241 5.915162 4.487845 5.192688 7.530127 2.551279 7.554383 1.544701 8.851682 8.854661 9.983658 0.000000 3.697374 2.406213 6.580869 5.142858 4.395061 5.228859 6.693817 7.159663 4.878963 2.863145 7.549546 2.446145 8.992173 2.452279 1.405425 1.413549 9.992056 0.000000 2.634683 6.329168 2.165312 1.123824 2.186482 2.767522 3.288588 2.697136 2.157588 2.820187 2.831781 2.980400 4.277255 4.044936 4.239215 5.046525 5.323107 5.132109 0.000000 3.439772 5.420361 2.646039 2.145627 1.112000 2.155827 2.709795 3.208886 2.756894 2.163970 4.016145 3.118380 5.002016 3.031975 4.380446 4.312970 6.314603 4.870480 3.074443 0.000000 5.017397 4.800237 3.953771 3.513275 2.200271 1.105629 2.178259 3.495674 4.699611 2.843942 5.414233 4.235754 6.291785 2.780502 5.221654 4.126216 7.765942 5.186902 3.794253 2.519130 0.000000 4.438601 5.315374 3.403281 2.813258 2.180432 1.108872 2.190711 2.852865 4.184914 2.831947 4.639202 3.903307 5.687257 3.215259 4.949995 4.428929 7.058433 5.174746 2.574819 3.077950 1.780679 0.000000 6.203912 7.280774 3.456064 3.914499 3.491837 2.190942 1.106895 2.170008 5.408086 4.756768 4.628951 5.921493 5.002232 5.158970 7.140510 6.520889 6.514882 7.405562 4.071758 3.748018 2.546028 2.504455 0.000000 5.579529 7.053117 2.794329 3.373543 2.812189 2.178445 1.107323 2.166006 4.607738 4.229425 4.130059 5.368603 4.482041 4.780526 6.659095 6.190462 6.016036 7.015867 4.011249 2.538043 2.479530 3.099436 1.786532 0.000000 5.046802 7.854451 2.157313 2.728627 3.363748 2.842579 2.183404 1.123110 4.154965 4.607304 2.760704 5.265616 3.428176 5.531796 6.561880 6.778674 4.741194 7.230517 2.497246 3.944013 3.852220 2.700730 2.471726 3.091576 0.000000 5.854204 8.744395 2.117002 3.394461 3.906700 3.489137 2.166356 1.102323 4.642399 5.397159 2.646674 6.148902 2.563286 6.330373 7.538143 7.685680 4.058900 8.221277 3.707362 3.994363 4.319328 3.857281 2.504177 2.454743 1.793641 0.000000 2.030854 7.457609 2.832350 2.220712 3.499042 4.742023 5.040526 4.201688 1.099395 3.874913 2.669438 3.300711 4.071406 5.286608 4.423926 6.051092 4.582313 5.701109 2.554944 3.761207 5.649759 4.936891 6.033165 5.323047 4.399171 4.873585 0.000000 2.124284 6.594949 2.836472 2.188902 2.716890 4.179457 4.571718 4.202453 1.109276 3.098477 3.361236 2.842183 4.557488 4.403612 4.039983 5.252370 5.372150 5.114217 3.088685 2.506342 4.846182 4.724851 5.667762 4.539312 4.761590 4.884553 1.804237 0.000000 3.895014 8.838248 2.117150 2.707415 4.103265 4.959528 4.622915 3.407489 2.547590 5.072655 1.104289 4.947848 2.142911 6.455617 6.229684 7.482271 2.653410 7.393367 3.173433 4.156595 5.948145 5.276044 5.523356 4.793683 3.759735 3.652598 1.998543 2.818730 0.000000 4.403550 8.939785 2.169815 2.785470 4.245883 4.645926 4.228747 2.780335 3.316224 5.270920 1.122428 5.290929 2.187308 6.570893 6.564546 7.635138 2.853291 7.638353 2.658103 4.663243 5.738910 4.634335 4.881320 4.761042 2.603619 3.065061 2.874687 3.996980 1.789800 0.000000 6.427264 10.348402 2.915645 4.300064 5.340323 5.322150 4.196592 2.802361 5.092461 6.730542 2.197786 7.125839 1.106251 7.885478 8.509162 9.154197 2.170147 9.437047 4.531478 5.402904 6.262973 5.576937 4.578511 4.400461 3.058939 2.101572 4.864936 5.363219 3.071652 2.496217 0.000000 6.008957 10.041737 2.691078 4.095103 5.007176 5.340587 4.310895 3.191563 4.545151 6.383117 2.166985 6.737843 1.107281 7.570097 8.126401 8.825913 2.188657 9.079082 4.726399 4.732476 6.178131 5.890965 4.977302 4.125788 3.911301 2.648433 4.395957 4.454020 2.546725 3.090965 1.780927 0.000000 4.654484 2.725663 5.225907 4.256046 2.788066 2.738155 4.150710 5.220566 4.914116 2.178472 6.619029 3.426103 7.748274 1.097780 3.909567 2.172306 9.104987 3.441304 4.486752 3.110958 2.109911 3.027390 4.638208 4.346132 5.493441 6.165627 5.970900 5.000675 6.876248 6.905853 7.919895 7.644182 0.000000 2.570435 4.584912 6.267244 4.821054 4.726427 5.916127 7.170984 7.180171 4.018659 3.447444 6.847277 2.162788 8.349155 3.905606 1.094101 3.431908 9.061883 2.181357 4.758167 5.210949 6.246510 5.842818 8.029920 7.529806 7.201023 8.198328 4.504477 4.375664 6.446354 6.850460 8.952153 8.555750 5.003370 0.000000 6.267865 11.281924 4.146379 5.122273 6.438547 7.108708 6.390420 5.040860 4.960553 7.515722 2.831098 7.394596 2.201407 8.877487 8.638528 9.936060 1.106251 9.837365 5.526846 6.324900 8.073698 7.459280 7.120560 6.402050 5.391353 4.746077 4.262685 5.010217 2.478476 3.278107 3.099834 2.537269 9.220221 8.757462 0.000000 6.590414 11.488588 4.251215 5.224465 6.646000 7.049240 6.285687 4.773574 5.395433 7.747483 2.803029 7.674411 2.201465 9.084929 8.919904 10.159538 1.106616 10.092019 5.289124 6.795815 8.096673 7.161193 6.826357 6.563781 4.769256 4.455035 4.667111 5.773651 2.955295 2.653407 2.552547 3.114514 9.394765 9.061092 1.787035 0.000000 7.584373 12.220971 4.726207 5.984513 7.202794 7.528615 6.506213 5.133449 6.219779 8.471026 3.517262 8.576635 2.199072 9.755819 9.898629 10.935101 1.104898 11.006475 6.307841 7.104797 8.472296 7.849221 7.004101 6.520670 5.427522 4.500070 5.655947 6.319825 3.696580 3.841484 2.495064 2.553258 9.933853 10.134137 1.786127 1.785677 0.000000 4.578743 2.604095 7.653550 6.202387 5.488426 6.285104 7.767328 8.239932 5.852429 3.956453 8.577380 3.446553 10.037898 3.437079 2.185974 2.170528 10.992362 1.093477 6.143350 5.943129 6.190061 6.181119 8.448701 8.090774 8.274795 9.306662 6.607803 6.075984 8.378125 8.629388 10.497071 10.138431 4.333780 2.541605 10.803173 11.061288 12.021757 0.000000 6.090542 0.988971 7.500325 6.374576 5.017492 5.036673 6.468409 7.538617 6.760918 3.949226 8.830113 4.684476 10.042597 2.538607 4.414130 1.988811 11.346297 3.244953 6.463841 5.321257 4.345501 5.085396 6.832349 6.662253 7.701487 8.505523 7.786440 6.841363 8.989864 9.036259 10.240352 9.958860 2.360113 5.383846 11.397683 11.582789 12.218561 3.574735 0.000000 C15H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:17,13,7,6,18,15,11,8,14,9,16,5,10,4,12,3,2,1/CRV:5.3,6.3,9.3,11.3,13.3,15.3/rA:39OONCCCCCCC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3s7;s1s4;s5;s3;s1s10;s11;s10;s12;s2s14;s13;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s15;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9624810 0.2087919 0.1750302 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= 11325 NPrTT= 57057 LenC2= 10120 LenP2D= 32851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.023439002363 -788.123105842079 -0.099666839717 -788.318874635198 -0.195768793118 -788.321652919293 -0.002778284095 -788.330438888810 -0.008785969517 -788.331205991613 -0.000767102803 -788.331239831307 -0.000033839694 -788.331245516198 -0.000005684891 -788.331305005880 -0.000059489682 -788.331305350293 -0.000000344413 -788.331305347015 0.000000003278 -788.331305539771 -0.000000192756 -788.331305551375 -0.000000011604 -788.331305551758 -0.000000000383 -788.331305551804 -0.000000000046 -788.331305551852 -0.000000000047 -788.331305552 16 7.843421717433e+02 -4.514953892871e+03 1.602648736167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082513. IVT= 169960 IEndB= 169960 NGot= 4160749568 MDV= 3854211728 LenX= 3854211728 LenY= 3854162003 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923970. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.29D+02 7.87D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.15D+02 2.49D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.34D-01 5.04D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.82D-04 1.54D-03. 61 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.87D-08 1.61D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.07D-12 4.05D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.19D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 535 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.019 4.298 173.871 3.249 -5.271 108.419 364.162 14.565 325.013 9.753 -20.422 194.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2183.600S 2017-05-31T05:02:30.000+02:00 -18.78436 -18.78034 -13.99403 -9.95785 -9.94997 -9.94746 -9.93264 -9.91942 -9.91793 -9.91367 -9.91151 -9.90371 -9.89925 -9.89872 -9.89797 -9.89602 -9.89553 -9.88732 -0.96046 -0.95846 -0.84566 -0.77453 -0.73980 -0.70858 -0.70087 -0.67603 -0.66618 -0.62262 -0.60726 -0.58391 -0.56333 -0.54697 -0.52176 -0.51345 -0.50186 -0.48146 -0.46218 -0.44602 -0.43217 -0.42056 -0.41267 -0.40041 -0.39793 -0.38415 -0.37935 -0.37649 -0.36866 -0.36178 -0.35308 -0.35210 -0.34353 -0.33337 -0.32575 -0.32105 -0.31718 -0.30794 -0.29847 -0.29662 -0.29364 -0.29057 -0.28534 -0.27125 -0.25629 -0.24064 -0.21848 -0.17170 -0.16903 -0.03574 -0.01098 0.03347 0.04895 0.07136 0.08261 0.08558 0.09190 0.09786 0.10814 0.11031 0.11514 0.12032 0.12537 0.13154 0.14068 0.14487 0.14695 0.15253 0.16030 0.16310 0.16684 0.16893 0.17439 0.17667 0.17988 0.18546 0.18868 0.19965 0.20185 0.20736 0.21053 0.21699 0.22259 0.22616 0.23896 0.24987 0.25781 0.26382 0.27025 0.27138 0.27569 0.28258 0.28386 0.29113 0.30068 0.31285 0.31815 0.32327 0.33012 0.33904 0.34068 0.34650 0.35816 0.36480 0.37123 0.37416 0.38295 0.38992 0.39096 0.39670 0.40510 0.41531 0.41944 0.42504 0.43005 0.44018 0.44889 0.45223 0.46623 0.47186 0.48490 0.49298 0.50329 0.51622 0.52344 0.53636 0.54396 0.55383 0.57094 0.58185 0.61774 0.63493 0.64903 0.65377 0.65751 0.66236 0.70570 0.71948 0.75943 0.76767 0.80184 0.81826 0.85109 0.85792 0.86537 0.87619 0.88594 0.90911 0.92597 0.94676 0.94828 0.95390 0.96648 0.98277 0.99308 1.00100 1.00919 1.02973 1.04279 1.06012 1.07769 1.08122 1.08984 1.09895 1.10725 1.11785 1.12869 1.14058 1.16309 1.16531 1.18371 1.19331 1.21402 1.25136 1.25514 1.27558 1.30072 1.33578 1.37035 1.38373 1.44873 1.46203 1.57430 1.63395 1.71012 1.82741 22.33049 22.49638 22.53406 22.55178 22.56629 22.59228 22.61525 22.63348 22.63917 22.66002 22.67259 22.68649 22.70906 22.74005 22.79432 31.57452 41.52297 41.58178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C 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 H H H H H H H H -0.245000 -0.440528 -0.107792 -0.062878 -0.148366 -0.464442 -0.415675 -0.378903 -0.411159 0.357960 -0.305899 0.107396 -0.400449 -0.559692 -0.355082 0.268094 -0.694635 -0.356575 0.207884 0.237055 0.208339 0.216213 0.198650 0.207226 0.173885 0.221033 0.228940 0.212896 0.201417 0.173826 0.206653 0.215632 0.209387 0.250800 0.210891 0.209979 0.221595 0.252628 0.348698 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 O O N C C C C C C C C C C C C C C C -0.245000 -0.091829 -0.107792 0.145005 0.088688 -0.039890 -0.009799 0.016015 0.030678 0.357960 0.069344 0.107396 0.021837 -0.350305 -0.104283 0.268094 -0.052170 -0.103948 0.00000 -1.15266226e+00 1.02239364e+00 -3.50765156e-02 2.38019272e+02 4.29763492e+00 1.73871241e+02 3.24879882e+00 -5.27130599e+00 1.08419195e+02 -10.4063 -5.0705 0.0005 0.0007 0.0009 7.7486 23.9789 65.1481 70.3925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8510 64.9791 70.3863 89.7941 98.8326 131.0790 157.7143 182.4627 197.9714 230.6337 250.0013 266.5371 301.7614 312.1050 319.3543 349.0615 357.5433 372.6260 408.9106 419.7030 454.6528 457.3098 466.8547 521.9712 544.1950 562.2555 603.3580 651.7121 710.6683 717.7585 757.6821 766.4711 793.7793 820.7505 825.2769 842.3248 881.8830 887.5769 912.7152 922.3257 932.9264 944.0843 964.8729 979.3756 995.8087 1038.2779 1056.8531 1071.5482 1090.1895 1094.0767 1110.1960 1123.1700 1133.0042 1137.7221 1140.6955 1164.0720 1179.2585 1187.4640 1198.2226 1208.3835 1234.6430 1250.8518 1258.3299 1260.2379 1271.4897 1293.2726 1298.5446 1304.1375 1311.7944 1316.9547 1337.0703 1340.2780 1356.4438 1368.5630 1380.1837 1384.6242 1392.8442 1398.3128 1427.4587 1457.8916 1464.2230 1464.3381 1471.9186 1473.7162 1478.7716 1479.8732 1489.6892 1490.4418 1608.2017 1621.6727 2822.9263 2827.7168 2842.0574 2949.1282 2975.2069 2978.5804 2981.5026 2987.7360 2988.5163 3031.3774 3040.8475 3047.9436 3052.7376 3063.7170 3074.4174 3078.2157 3108.7443 3114.3625 3156.6888 3179.5770 3585.4972 4.8650 1.8916 2.4274 3.2922 3.3415 2.8556 3.6734 3.7158 3.8031 1.1682 3.1398 2.7953 2.6514 1.1306 2.7345 2.9197 4.9933 3.6027 3.9594 4.5918 4.0556 2.9777 4.7410 2.3940 3.6393 3.0936 3.8810 5.1643 3.8209 5.3994 1.1472 3.4595 2.4521 1.5153 2.1097 1.5843 1.3206 1.7301 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