Gaussian 09 GINC-KIMIK2065 CBGUSER 000195045 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.64439999999985 0 1 AuxInfo=1/0/N:6,7,21,9,11,10,12,16,17,18,19,13,5,8,14,20,15,4,1,3,2/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:44ClOO1CC3CCC3CC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s9;s11;s8;s13;s2s3s12;s14;s14;s16;s17;s1s18s19;s2;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28496.inp" -scrdir="/scratch/" chk=000195045.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000195045 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 35 16 16 12 12 12 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 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 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 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 R42 R43 R44 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 21 21 21 20 15 21 15 5 6 7 8 10 22 23 24 25 26 27 28 13 29 10 11 30 31 32 12 33 34 15 35 36 14 37 16 17 18 38 19 39 20 40 20 41 42 43 44 1.7284 1.385 1.4521 1.2066 1.5211 1.5396 1.5407 1.5215 1.3349 1.0915 1.0959 1.0952 1.0951 1.0955 1.0956 1.0946 1.3361 1.0931 1.5 1.5365 1.1103 1.1122 1.09 1.5328 1.1078 1.1105 1.5019 1.1115 1.114 1.4736 1.0916 1.4059 1.4059 1.3964 1.0949 1.3964 1.0893 1.3963 1.0895 1.3967 1.0894 1.0937 1.0952 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 5 6 6 7 4 4 10 4 4 4 23 23 24 4 4 4 26 26 27 4 4 13 10 10 10 11 11 30 5 5 9 9 9 9 12 12 33 11 11 11 15 15 35 8 8 14 13 13 16 2 2 3 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 2 2 42 42 43 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 7 8 7 8 8 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 11 30 31 30 31 31 9 32 32 12 33 34 33 34 34 15 35 36 35 36 36 14 37 37 16 17 17 3 12 12 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 42 43 44 43 44 44 116.9024 109.3047 112.7013 104.5411 108.412 113.0291 108.8971 125.1618 113.6382 121.1327 110.9087 111.278 112.0719 107.5176 107.2166 107.6264 110.9985 111.0413 112.2289 107.6096 107.4354 107.3069 125.8554 113.3634 120.7425 111.9542 109.4492 111.4233 109.4991 109.1252 105.1572 122.818 122.453 114.7249 112.9134 110.0874 108.9008 108.855 109.5382 106.3338 112.0505 110.4202 110.4159 108.7542 109.5642 105.4091 122.6691 122.6784 114.6516 120.3434 119.862 119.788 121.3233 107.8652 130.8085 120.3545 119.8654 119.7767 120.3427 119.8936 119.7624 118.692 120.6272 120.6806 118.6907 120.7054 120.6039 118.9488 118.9203 122.1307 108.7853 110.1835 102.9444 110.7386 112.02 111.8658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 4 4 22 22 4 4 29 29 11 11 30 30 31 31 10 10 10 30 30 30 31 31 31 9 9 9 33 33 33 34 34 34 11 11 35 35 36 36 8 8 37 37 13 13 17 17 13 13 16 16 14 14 38 38 14 14 39 39 16 16 40 40 17 17 41 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 21 21 21 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 10 10 10 10 13 13 13 13 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 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 12 42 43 44 10 22 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 13 29 9 32 9 32 14 37 14 37 5 32 5 32 5 32 12 33 34 12 33 34 12 33 34 15 35 36 15 35 36 15 35 36 2 3 2 3 2 3 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 18 -1.1196 178.314 -73.4875 48.0823 167.5307 -149.0498 33.9166 -28.4322 154.5342 89.6796 -87.354 63.5971 -176.7614 -56.1926 -59.6045 60.0369 -179.3942 179.5714 -60.7872 59.7816 -59.9728 -179.6332 60.2642 61.1548 -58.5056 -178.6082 -175.4954 64.8442 -55.2584 101.4737 -76.2634 -17.3008 164.9621 -137.849 44.414 -175.727 3.4981 1.0981 -179.6768 -176.1187 3.5158 1.4641 -178.9013 124.972 -54.3081 -113.4264 67.2935 2.4495 -176.8306 -56.2766 65.6048 -178.181 -177.8495 -55.9681 60.2461 67.5446 -170.5739 -54.3597 -63.1428 175.4618 59.2874 174.2846 52.8892 -63.2852 58.4022 -62.9932 -179.1676 158.4733 -22.166 -79.1778 100.1829 35.5599 -145.0794 52.4832 -128.4479 -127.1783 51.8906 179.3136 -0.018 0.244 -179.0876 -179.5106 0.9094 -0.4365 179.9835 0.0519 179.9176 179.3842 -0.7501 0.3257 -179.6733 179.9061 -0.0929 179.9574 -0.1641 0.0918 179.9703 179.8541 -0.0244 -0.1469 179.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13609 LenP2D= 42426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.47D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00235 0.00250 0.00328 0.00355 0.00398 0.00512 0.00841 0.00919 0.01158 0.01559 0.01597 0.01797 0.01906 0.02002 0.02058 0.02072 0.02093 0.02109 0.02134 0.02135 0.02139 0.02149 0.02464 0.02916 0.03382 0.03984 0.04192 0.04460 0.04719 0.04868 0.04926 0.05364 0.05381 0.05389 0.05517 0.05542 0.05572 0.06680 0.08382 0.08496 0.09301 0.09628 0.10187 0.10613 0.12644 0.13080 0.13434 0.15315 0.15647 0.15934 0.15980 0.15991 0.15997 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16017 0.16031 0.16071 0.16107 0.16262 0.16396 0.17604 0.21751 0.21887 0.21929 0.22099 0.22295 0.22493 0.22621 0.23493 0.23953 0.24511 0.25030 0.25693 0.25829 0.27573 0.28476 0.28571 0.28770 0.29279 0.30200 0.30342 0.31602 0.32080 0.32233 0.32431 0.32508 0.32598 0.32619 0.32884 0.33198 0.34144 0.34155 0.34181 0.34192 0.34220 0.34238 0.34265 0.34346 0.34433 0.34463 0.34535 0.34653 0.34680 0.34877 0.34886 0.34902 0.35081 0.36551 0.38244 0.41559 0.41800 0.43866 0.45336 0.45743 0.46195 0.47532 0.49051 0.58425 0.61779 0.99518 RFO step: Lambda=-4.01771891D-08. 1 2 0.00132792 0.00000078 0.00000046 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.45054 2.64807 2.80740 2.36663 2.90235 2.93033 2.93335 2.89530 2.56836 2.08337 2.08699 2.09015 2.08936 2.08944 2.08712 2.08943 2.57697 2.08062 2.86333 2.94322 2.09611 2.08955 2.08067 2.92033 2.09381 2.08968 2.87237 2.09546 2.08534 2.79324 2.07608 2.69499 2.69055 2.66348 2.06978 2.66733 2.07246 2.66482 2.06764 2.65934 2.06700 2.08458 2.08343 2.07622 2.01798 1.90105 1.96378 1.81828 1.91160 1.97072 1.89800 2.23102 1.98510 2.06571 1.91747 1.93921 1.94708 1.88814 1.87922 1.89072 1.93225 1.92097 1.94934 1.89211 1.88784 1.87953 2.22450 1.97531 2.08262 1.97026 1.92222 1.91867 1.88003 1.90370 1.86565 2.16287 2.09295 2.02690 1.98824 1.91256 1.89415 1.88425 1.90918 1.87211 1.97542 1.91367 1.94437 1.87209 1.89145 1.86205 2.19727 2.07446 2.01142 2.14616 2.08132 2.05557 2.13977 1.93268 2.21064 2.11626 2.09532 2.07130 2.12472 2.08204 2.07640 2.07783 2.10633 2.09900 2.06994 2.10970 2.10354 2.07917 2.08212 2.12185 1.92071 1.92346 1.83055 1.90654 1.94311 1.93861 -0.01227 3.11488 -1.15337 0.95032 3.03812 -2.26580 0.93315 -0.14276 3.05619 1.91007 -1.17416 1.13099 -3.06344 -0.95163 -1.02348 1.06528 -3.10611 -3.14127 -1.05252 1.05929 -1.02787 -3.11941 1.07701 1.08916 -1.00237 -3.08914 -3.03292 1.15873 -0.92804 1.97794 -1.12124 -0.08207 3.10193 -2.20755 0.97646 -3.05453 0.05328 0.02739 3.13520 -3.07418 0.07684 0.02269 -3.10947 2.06381 -1.04517 -2.11733 1.05688 -0.06606 3.10815 -0.94946 1.16327 -3.08077 -3.07547 -0.96275 1.07641 1.18881 -2.98165 -0.94250 -1.07802 3.11580 1.05864 3.07674 0.98737 -1.06979 1.04499 -1.04438 -3.10154 2.69223 -0.46453 -1.47792 1.64851 0.52638 -2.63038 0.23648 -2.92284 -2.91425 0.20962 -3.13838 0.02995 0.02069 -3.09416 3.13977 0.00668 -0.01863 3.13146 -0.00909 3.13967 3.10612 -0.02830 0.00493 -3.13656 3.13804 -0.00344 -3.13714 -0.00543 -0.00269 3.12902 3.13918 0.00748 -0.00252 -3.13422 0.00005 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00017 0.00018 0.00014 0.00011 0.00011 0.00008 -0.00019 -0.00019 -0.00020 -0.00016 -0.00015 -0.00016 -0.00014 -0.00013 -0.00014 0.00025 0.00023 0.00028 0.00026 0.00023 0.00021 -0.00008 -0.00010 0.00011 0.00009 0.00013 0.00012 0.00015 0.00014 0.00007 0.00009 0.00015 0.00017 0.00003 0.00005 -0.00029 -0.00035 -0.00024 -0.00033 -0.00039 -0.00028 -0.00030 -0.00037 -0.00026 -0.00052 -0.00049 -0.00054 -0.00050 -0.00047 -0.00052 -0.00055 -0.00052 -0.00057 -0.00062 -0.00037 -0.00062 -0.00037 -0.00056 -0.00031 -0.00019 -0.00020 -0.00018 -0.00019 0.00005 0.00011 0.00006 0.00012 -0.00004 -0.00006 -0.00005 -0.00007 0.00000 0.00002 -0.00006 -0.00004 -0.00001 -0.00004 0.00001 -0.00002 -0.00009 -0.00007 -0.00011 -0.00009 0.00010 0.00007 0.00013 0.00010 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00006 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00002 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0.00035 0.00032 -0.00031 -0.00009 -0.00028 -0.00007 -0.00028 -0.00006 -0.00010 -0.00008 0.00005 0.00006 0.00017 -0.00005 -0.00006 -0.00028 -0.00022 -0.00024 -0.00025 -0.00027 -0.00035 -0.00036 -0.00015 -0.00006 -0.00008 -0.00011 -0.00002 -0.00004 -0.00009 0.00000 -0.00002 -0.00005 0.00009 -0.00007 -0.00012 0.00003 -0.00013 -0.00009 0.00005 -0.00011 -0.00064 -0.00066 -0.00082 -0.00084 -0.00066 -0.00067 0.00016 0.00021 0.00037 0.00042 -0.00011 -0.00021 -0.00016 -0.00026 0.00008 0.00010 0.00012 0.00014 0.00005 0.00006 0.00014 0.00016 0.00002 0.00004 0.00000 0.00002 0.00009 0.00010 0.00008 0.00009 -0.00013 -0.00014 -0.00014 -0.00015 0.00031 -0.00003 0.00003 0.00007 0.00003 0.00002 -0.00003 -0.00006 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00001 0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00002 0.00000 0.00002 0.00008 -0.00007 -0.00001 0.00011 -0.00002 -0.00008 0.00000 -0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00004 -0.00006 -0.00002 0.00000 0.00004 0.00000 0.00004 -0.00004 0.00005 -0.00005 -0.00007 0.00004 0.00014 -0.00012 -0.00009 0.00007 0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00007 0.00005 -0.00009 -0.00007 0.00001 -0.00005 0.00002 0.00020 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00001 0.00003 -0.00006 -0.00001 0.00007 0.00008 -0.00006 -0.00003 -0.00003 0.00007 -0.00004 -0.00014 0.00008 0.00283 0.00282 0.00273 0.00134 0.00102 0.00143 0.00111 0.00143 0.00111 -0.00048 -0.00046 -0.00050 -0.00052 -0.00050 -0.00054 -0.00051 -0.00049 -0.00053 0.00024 0.00024 0.00020 0.00027 0.00027 0.00023 0.00022 0.00022 0.00018 -0.00006 0.00014 -0.00001 0.00019 -0.00005 0.00015 -0.00018 -0.00018 0.00015 0.00015 0.00030 0.00007 0.00009 -0.00014 -0.00015 -0.00015 -0.00010 -0.00010 -0.00032 -0.00032 -0.00044 -0.00041 -0.00032 -0.00043 -0.00041 -0.00032 -0.00039 -0.00037 -0.00027 -0.00057 -0.00039 -0.00061 -0.00062 -0.00044 -0.00066 -0.00064 -0.00047 -0.00068 -0.00126 -0.00102 -0.00144 -0.00120 -0.00122 -0.00098 -0.00003 0.00001 0.00019 0.00023 -0.00006 -0.00010 -0.00010 -0.00013 0.00003 0.00003 0.00007 0.00007 0.00005 0.00008 0.00008 0.00011 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00003 -0.00007 -0.00001 -0.00005 3.45084 2.64804 2.80743 2.36670 2.90238 2.93035 2.93332 2.89524 2.56833 2.08339 2.08698 2.09017 2.08936 2.08944 2.08713 2.08943 2.57694 2.08065 2.86335 2.94317 2.09612 2.08959 2.08067 2.92037 2.09379 2.08968 2.87240 2.09545 2.08532 2.79324 2.07610 2.69497 2.69056 2.66345 2.06978 2.66732 2.07247 2.66480 2.06765 2.65932 2.06700 2.08458 2.08344 2.07623 2.01792 1.90103 1.96378 1.81830 1.91167 1.97065 1.89798 2.23114 1.98508 2.06563 1.91747 1.93919 1.94705 1.88817 1.87925 1.89071 1.93225 1.92100 1.94928 1.89209 1.88784 1.87957 2.22450 1.97535 2.08258 1.97031 1.92217 1.91860 1.88007 1.90384 1.86554 2.16279 2.09303 2.02692 1.98820 1.91262 1.89415 1.88426 1.90911 1.87216 1.97533 1.91360 1.94438 1.87203 1.89147 1.86225 2.19724 2.07450 2.01142 2.14616 2.08131 2.05559 2.13976 1.93273 2.21059 2.11627 2.09529 2.07132 2.12471 2.08207 2.07638 2.07779 2.10636 2.09901 2.06990 2.10971 2.10358 2.07911 2.08211 2.12193 1.92079 1.92340 1.83052 1.90651 1.94318 1.93858 -0.01241 3.11496 -1.15054 0.95314 3.04084 -2.26446 0.93417 -0.14133 3.05730 1.91150 -1.17305 1.13051 -3.06389 -0.95213 -1.02400 1.06478 -3.10665 3.14140 -1.05301 1.05875 -1.02764 -3.11917 1.07720 1.08943 -1.00210 -3.08891 -3.03270 1.15895 -0.92786 1.97788 -1.12110 -0.08208 3.10212 -2.20760 0.97660 -3.05471 0.05310 0.02754 3.13535 -3.07388 0.07691 0.02277 -3.10962 2.06366 -1.04532 -2.11743 1.05678 -0.06638 3.10783 -0.94990 1.16285 -3.08109 -3.07590 -0.96316 1.07609 1.18842 -2.98202 -0.94277 -1.07859 3.11540 1.05803 3.07612 0.98692 -1.07045 1.04435 -1.04485 -3.10222 2.69097 -0.46555 -1.47936 1.64730 0.52516 -2.63136 0.23645 -2.92283 -2.91406 0.20985 -3.13845 0.02986 0.02059 -3.09429 3.13980 0.00671 -0.01857 3.13153 -0.00904 3.13976 3.10620 -0.02819 0.00494 -3.13656 3.13805 -0.00345 -3.13714 -0.00539 -0.00272 3.12903 3.13915 0.00741 -0.00253 -3.13427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.005525 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264212e-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 R42 R43 R44 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 21 21 21 20 15 21 15 5 6 7 8 10 22 23 24 25 26 27 28 13 29 10 11 30 31 32 12 33 34 15 35 36 14 37 16 17 18 38 19 39 20 40 20 41 42 43 44 1.8259 1.4013 1.4856 1.2524 1.5359 1.5507 1.5523 1.5321 1.3591 1.1025 1.1044 1.1061 1.1056 1.1057 1.1045 1.1057 1.3637 1.101 1.5152 1.5575 1.1092 1.1057 1.101 1.5454 1.108 1.1058 1.52 1.1089 1.1035 1.4781 1.0986 1.4261 1.4238 1.4095 1.0953 1.4115 1.0967 1.4102 1.0942 1.4073 1.0938 1.1031 1.1025 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 5 6 6 7 4 4 10 4 4 4 23 23 24 4 4 4 26 26 27 4 4 13 10 10 10 11 11 30 5 5 9 9 9 9 12 12 33 11 11 11 15 15 35 8 8 14 13 13 16 2 2 3 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 2 2 42 42 43 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 7 8 7 8 8 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 11 30 31 30 31 31 9 32 32 12 33 34 33 34 34 15 35 36 35 36 36 14 37 37 16 17 17 3 12 12 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 42 43 44 43 44 44 115.6219 108.9223 112.516 104.1796 109.5264 112.9141 108.7472 127.8281 113.7379 118.3566 109.863 111.1084 111.5595 108.1825 107.6711 108.3301 110.7095 110.0632 111.6892 108.4102 108.1651 107.6889 127.4547 113.1771 119.3251 112.8874 110.1349 109.9319 107.7177 109.0739 106.894 123.9235 119.9173 116.133 113.9178 109.5819 108.5266 107.9597 109.3879 107.264 113.1833 109.645 111.4043 107.2627 108.3719 106.6876 125.8943 118.8577 115.246 122.9659 119.251 117.7757 122.5997 110.7343 126.6601 121.2529 120.0528 118.677 121.7372 119.2922 118.9688 119.051 120.6836 120.2641 118.5988 120.877 120.5242 119.1277 119.2966 121.5733 110.0485 110.2061 104.8828 109.2366 111.3319 111.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 15 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 4 4 22 22 4 4 29 29 11 11 30 30 31 31 10 10 10 30 30 30 31 31 31 9 9 9 33 33 33 34 34 34 11 11 35 35 36 36 8 8 37 37 13 13 17 17 13 13 16 16 14 14 38 38 14 14 39 39 16 16 40 40 17 17 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 21 21 21 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 10 10 10 10 13 13 13 13 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 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 12 42 43 44 10 22 10 22 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 13 29 9 32 9 32 14 37 14 37 5 32 5 32 5 32 12 33 34 12 33 34 12 33 34 15 35 36 15 35 36 15 35 36 2 3 2 3 2 3 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 -0.7031 178.4694 -66.0834 54.4496 174.0714 -129.8209 53.4654 -8.1795 175.1068 109.4391 -67.2745 64.8011 -175.5219 -54.5246 -58.6411 61.0359 -177.9667 180.0182 -60.3048 60.6926 -58.8927 -178.7289 61.7079 62.4045 -57.4316 -176.9949 -173.7732 66.3906 -53.1726 113.3274 -64.2424 -4.7025 177.7277 -126.4834 55.9468 -175.0119 3.0525 1.5694 179.6338 -176.1376 4.4027 1.2998 -178.1598 118.2475 -59.8838 -121.3138 60.5549 -3.785 178.0837 -54.4 66.6503 -176.515 -176.2115 -55.1612 61.6735 68.1137 -170.836 -54.0013 -61.7657 178.5219 60.6555 176.2843 56.572 -61.2945 59.8735 -59.8388 -177.7053 154.2535 -26.6155 -84.6785 94.4525 30.1593 -150.7097 13.5491 -167.4665 -166.9741 12.0103 -179.8162 1.7162 1.1853 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 283.64439999999985 AuxInfo=1/0/N:6,7,21,9,11,10,12,16,17,18,19,13,5,8,14,20,15,4,1,3,2/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:44ClOO1CC3CCC3CC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s9;s11;s8;s13;s2s3s12;s14;s14;s16;s17;s1s18s19;s2;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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6.770988 5.491395 7.333220 7.366958 6.639693 4.607513 5.982168 4.274635 6.078223 6.034307 5.244287 4.719329 4.303461 5.169012 3.930885 5.991490 5.072249 6.778940 1.798269 0.000000 5.343040 2.062184 3.794908 5.749054 5.347966 6.604233 6.857801 4.633669 5.969841 5.883907 5.757103 4.464787 4.443885 3.846623 3.320784 3.056109 4.654901 3.317962 4.842553 4.243140 1.098686 4.866927 7.477771 7.095521 6.188872 7.685707 7.363474 6.630566 4.295649 7.056108 5.520873 6.588112 6.577889 6.126788 4.823473 4.368650 5.183782 2.820104 5.489509 3.339302 5.758447 1.818168 1.814869 0.000000 0.3688986 0.1382457 0.1082625 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13445 LenP2D= 41682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.78D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1308.48159018688 -1308.55702532488 -0.075435138001 -1308.83076643653 -0.273741111654 -1307.73133311102 1.099433325517 -1308.82592795545 -1.094594844435 -1308.95141945020 -0.125491494749 -1308.95209742875 -0.000677978552 -1308.95235787142 -0.000260442668 -1308.95244922381 -0.000091352391 -1308.95245482174 -0.000005597934 -1308.95283361745 -0.000378795707 -1308.95283835996 -0.000004742506 -1308.95283672850 0.000001631457 -1308.95283877732 -0.000002048822 -1308.95283883681 -0.000000059485 -1308.95283883883 -0.000000002025 -1308.95283883895 -0.000000000116 -1308.95283883904 -0.000000000087 -1308.95283884 18 1.304400262872e+03 -6.588531378403e+03 2.215587041379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82950441e-01 6.42756756e-01 1.41601694e-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 39 40 41 42 43 44 17 8 8 6 6 6 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 1 1 0.032149878 -0.031084945 0.011173994 0.011616218 0.004058148 0.013541048 -0.048625339 -0.012772268 -0.047341272 0.001763897 0.008367886 -0.000325644 0.014976988 0.012938907 -0.004703474 0.000788965 0.000008670 -0.000735192 -0.001229403 0.001152643 0.001141929 -0.017786147 0.010197669 0.003873173 -0.009575718 0.000489317 -0.008345107 -0.017579541 -0.009669657 0.002046277 -0.011107218 -0.006643951 0.005369945 -0.003186348 0.005515330 0.013463067 0.017371383 -0.007391423 -0.008198432 -0.005534467 0.006798246 -0.003560605 0.039580335 0.010436406 0.042723631 -0.009590409 -0.002017681 0.003804436 0.002690726 0.002771267 -0.004113851 -0.003180236 -0.004894057 0.002678146 0.006141804 0.004509586 -0.001686701 -0.014943002 0.013923929 -0.004909703 0.007277010 -0.000207477 -0.001946987 -0.002028663 -0.005251926 -0.004592846 -0.005629176 0.002722566 -0.000124760 0.005840165 0.003255033 0.001685615 0.000566263 -0.004287666 -0.005772916 -0.005583375 0.003128131 -0.001893940 0.006006739 0.002557207 0.000413544 -0.000522536 -0.003984893 0.006037244 0.001590864 -0.004303395 0.003741550 -0.000928762 -0.001779933 0.002357205 0.002100328 0.002090721 0.003350440 0.002607301 0.004115279 0.005470923 0.000647637 0.000619012 0.000275280 0.001751521 0.001078501 0.000635343 -0.000557806 0.000150497 -0.002920656 -0.003315539 -0.004707484 -0.004439961 -0.001814725 0.006377938 -0.002371716 0.000031392 0.000104171 -0.000425140 0.000940524 0.003914706 -0.001434781 -0.000101294 -0.003326304 0.001051181 0.003465580 -0.000070509 0.000200810 0.000288383 -0.006377832 -0.004417915 -0.000621465 0.000191330 -0.005592513 0.003247267 -0.002701696 -0.005180667 0.048625339 0.010533114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1308.97364123070 -1308.97368237691 -0.000041146213 -1308.97368214756 0.000000229353 -1308.97368256671 -0.000000419155 -1308.97368273717 -0.000000170462 -1308.97368275406 -0.000000016891 -1308.97368275530 -0.000000001237 -1308.97368275531 -0.000000000009 -1308.97368275536 -0.000000000052 -1308.97368276 9 1.303251993549e+03 -6.506529326197e+03 2.175216274471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702032 -18.807595 -18.760702 -10.027763 -9.967594 -9.947405 -9.927141 -9.926736 -9.922334 -9.922105 -9.918130 -9.916580 -9.913872 -9.908350 -9.907453 -9.903560 -9.900658 -9.900146 -9.896640 -9.888522 -9.888097 -9.181052 -7.006735 -6.993142 -6.992781 -1.006305 -0.928989 -0.810044 -0.770248 -0.758985 -0.736346 -0.706620 -0.691131 -0.690366 -0.658087 -0.645342 -0.622857 -0.619999 -0.576876 -0.565052 -0.551806 -0.529229 -0.503733 -0.491406 -0.473737 -0.463979 -0.446894 -0.435871 -0.431094 -0.419932 -0.418245 -0.408568 -0.407680 -0.401971 -0.396798 -0.389716 -0.387025 -0.374673 -0.363133 -0.354347 -0.353260 -0.345066 -0.341477 -0.336302 -0.332971 -0.327138 -0.317826 -0.313288 -0.309125 -0.306873 -0.303702 -0.297959 -0.295104 -0.289225 -0.281119 -0.268019 -0.257645 -0.252039 -0.240346 -0.227764 -0.219833 -0.195984 -0.071955 -0.050902 -0.045897 -0.018111 -0.013777 0.013627 0.040671 0.073800 0.081872 0.085986 0.093193 0.098506 0.100214 0.104025 0.117391 0.119191 0.122697 0.127905 0.134131 0.136671 0.143165 0.146980 0.148366 0.151655 0.158188 0.160022 0.164487 0.167410 0.172145 0.173142 0.179463 0.182011 0.189012 0.191549 0.200911 0.205982 0.211237 0.216748 0.218988 0.222074 0.224110 0.229096 0.241900 0.249347 0.252944 0.259679 0.270546 0.279268 0.280393 0.285010 0.293117 0.295943 0.301255 0.307319 0.309729 0.316659 0.321124 0.327119 0.340329 0.343444 0.347367 0.351128 0.359107 0.363368 0.370942 0.376013 0.385291 0.385365 0.391268 0.394138 0.397949 0.406277 0.411264 0.413608 0.422694 0.425091 0.435463 0.440637 0.445915 0.453207 0.456284 0.461675 0.480561 0.494908 0.499308 0.503680 0.511175 0.513049 0.522229 0.528290 0.539263 0.544544 0.559367 0.574143 0.583339 0.596959 0.614901 0.626594 0.630403 0.635918 0.661007 0.682307 0.683479 0.688890 0.692683 0.734576 0.739525 0.756209 0.782605 0.790275 0.802002 0.811910 0.845440 0.849047 0.860774 0.888291 0.891850 0.905831 0.916236 0.935651 0.951714 0.962268 0.963367 0.969487 0.993833 1.007407 1.021352 1.053914 1.058181 1.069254 1.071082 1.081020 1.093890 1.100779 1.106020 1.111241 1.128948 1.133965 1.136768 1.146581 1.155631 1.164307 1.193424 1.221004 1.237153 1.272356 1.287536 1.324327 1.345956 1.353565 1.376283 1.419345 1.455396 1.466687 1.524262 1.670885 1.737941 5.875660 5.906730 5.910936 8.807442 22.289680 22.385343 22.444693 22.489170 22.513295 22.554067 22.564073 22.574730 22.594257 22.627720 22.633130 22.647291 22.670900 22.693144 22.715769 22.738047 22.765547 22.783825 41.506683 41.553404 217.708885 137.016900 29.116098 29.116958 15.957680 15.956603 15.958335 15.959266 15.954992 15.954564 15.954724 15.954676 15.954310 15.955931 15.953930 15.954874 15.958751 15.954514 15.956852 15.957412 15.956397 15.956358 21.398085 20.479174 20.497451 20.497518 2.491807 2.825159 1.863698 1.878585 1.718843 1.422664 1.768868 1.608978 1.603680 1.618350 1.780978 1.353289 1.488058 1.520510 1.442845 1.580698 1.488248 1.436342 1.635546 1.246955 1.227303 1.332247 1.156575 1.292564 1.352735 1.333545 1.430970 1.509736 1.103184 1.189642 1.486650 1.191841 1.494656 1.222823 1.136872 1.292753 1.387774 1.112876 1.218278 1.219669 1.490399 1.286940 1.319827 1.424745 1.610525 1.656421 1.469534 1.366268 1.295060 1.398343 2.371090 2.277949 1.642014 1.139810 2.380658 1.281747 1.415523 1.453849 1.404002 2.218249 1.498163 2.627542 1.548083 1.896820 1.060934 1.089924 1.293575 1.189683 1.327803 1.378737 1.212948 1.137594 1.164456 1.212197 1.162464 1.185966 1.367055 1.266435 1.257566 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0.35457 -0.24089 -0.13000 0.50460 -0.02470 0.02904 -0.62006 1.16873 -0.89506 -0.08406 -0.77509 -1.07379 1.04497 -0.25213 -0.76130 -1.10107 -0.00496 -0.71083 -0.10792 0.38794 -0.87405 -0.02038 0.20278 0.03486 -0.38375 0.36599 0.00260 0.01320 -0.00359 -0.00637 -0.02468 -0.01590 -0.01081 -0.02666 0.00194 -0.13783 -0.00474 0.02020 -0.01459 -0.00737 0.00180 -0.01403 -0.00490 -0.01011 0.00218 -0.00790 0.00905 0.00419 -0.01294 0.04551 0.01477 -0.00507 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22403 0.97455 1.01044 1.08705 0.92856 1.79192 1.79330 1.80236 0.22822 0.22820 0.22774 0.78470 0.80132 0.91404 0.75997 0.79098 0.97238 1.13243 0.85926 0.95239 0.89720 1.02943 1.22064 1.15833 0.21098 0.44284 0.37725 1.13253 0.85915 0.97623 0.85633 1.24058 1.04860 1.08780 0.40967 0.37386 0.26154 1.17436 0.81391 0.72827 0.52712 0.86149 0.85649 0.86440 0.04839 0.00525 -0.06775 1.17450 0.81396 0.75405 0.50610 0.86951 0.81269 0.88676 0.04329 0.18699 0.17097 1.17426 0.81426 0.72410 0.72075 0.92076 0.89287 0.89037 0.24415 0.20283 0.17959 1.17426 0.81426 0.72460 0.71755 0.92190 0.90483 0.87591 0.24767 0.21644 0.16266 1.17448 0.81389 0.75329 0.52804 0.87617 0.84024 0.85047 0.03186 0.13563 0.17479 1.17427 0.81420 0.72210 0.67230 0.90405 0.86470 0.90239 0.16499 0.11199 0.16010 1.17445 0.81406 0.75238 0.50260 0.87966 0.81296 0.88859 0.05107 0.16625 0.14218 1.17432 0.81428 0.72510 0.62695 0.86942 0.87463 0.90337 0.13373 0.12582 0.13716 1.17424 0.81417 0.72611 0.65789 0.90373 0.90964 0.87325 0.12141 0.15947 0.15357 1.17437 0.81394 0.75009 0.55053 0.89116 0.86139 0.86496 0.07610 0.17232 0.20376 1.17439 0.81392 0.75816 0.42344 0.90086 0.87765 0.81524 -0.15127 -0.13750 0.02462 1.17470 0.81396 0.81083 0.24715 0.79042 0.74408 0.88204 0.03898 0.15514 0.07268 1.17437 0.81399 0.75173 0.56838 0.92811 0.87319 0.81179 0.17404 0.08910 0.20684 1.17439 0.81403 0.75256 0.55702 0.89742 0.88958 0.82187 0.06577 0.20585 0.22756 1.17438 0.81406 0.75180 0.52730 0.88420 0.90753 0.82578 -0.04901 0.19869 0.20016 1.17438 0.81407 0.75196 0.53220 0.93276 0.86494 0.82034 0.17335 0.00454 0.15831 1.17451 0.81399 0.75056 0.64576 0.83095 0.82876 0.87021 0.00062 0.03603 0.16139 1.17437 0.81431 0.75060 0.68238 0.89360 0.92412 0.81193 0.17348 0.17041 0.11498 0.51459 0.25301 0.51052 0.25897 0.51056 0.27253 0.51143 0.27219 0.51024 0.26764 0.51065 0.26233 0.51188 0.27554 0.51652 0.25971 0.51111 0.28549 0.51215 0.25259 0.51714 0.24527 0.51407 0.28384 0.51157 0.25848 0.50639 0.25340 0.50841 0.24284 0.51694 0.24063 0.51432 0.23411 0.51527 0.24937 0.51185 0.23160 0.51192 0.23392 0.51043 0.25138 0.50949 0.24645 0.51304 0.24002 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 40 41 42 43 44 Cl O O C C C 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 H H -0.063597 -0.280750 -0.246299 0.188081 -0.218813 -0.763954 -0.760097 -0.178854 -0.491081 -0.184192 -0.384785 -0.493486 -0.358618 0.500488 0.270015 -0.391534 -0.406046 -0.234895 -0.226848 -0.112777 -0.510177 0.232401 0.230509 0.216913 0.216383 0.222115 0.227022 0.212582 0.223772 0.203405 0.235259 0.237582 0.202093 0.229949 0.240205 0.248757 0.242429 0.251568 0.235370 0.256550 0.254160 0.238187 0.244063 0.246945 0.00000 -5.00994189e-01 7.70148685e-01 3.06262916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2734 1.9575 0.7784 2.4616 -144.2395 -131.7794 -132.2302 2.7780 -14.3835 -4.8586 -8.1564 4.3036 3.8529 2.7780 -14.3835 -4.8586 -144.8256 32.9446 1.0971 -25.3210 76.0004 5.9648 -24.0814 13.3277 4.3666 6.9863 -8849.3911 -3525.4064 -659.3540 834.1304 -287.7948 646.6151 -16.1258 -21.1448 -19.2621 -2192.6613 -1569.3463 -712.2710 -85.9486 -57.6907 199.7682 0 -1308.9736828 6.211E-9 1.383E-5 -6.0641125,3.1996054,2.8645071,2.0653415,-10.693768,-3.6122304 C01 [X(C18H23Cl1O2)] -0.5009942 0.7701487 0.3062629 @ 0.000030814 -0.000037732 0.000015627 0.000008897 0.000027889 -0.000020796 -0.000006739 0.000000642 -0.000031228 0.000005780 -0.000003389 0.000000892 -0.000008307 -0.000018503 0.000034000 0.000002614 0.000008907 -0.000012715 0.000006937 -0.000011567 -0.000003195 0.000025851 0.000017173 -0.000015467 0.000002255 -0.000025103 -0.000005573 0.000009570 0.000024036 -0.000009567 0.000003851 0.000014876 0.000008483 0.000004585 0.000011721 0.000028647 -0.000032303 0.000008102 0.000021564 -0.000000827 -0.000025481 0.000015564 -0.000005333 -0.000035134 0.000031524 0.000008962 0.000005754 -0.000011525 0.000003754 0.000001039 0.000009576 -0.000001922 0.000004346 0.000005480 -0.000001387 -0.000007514 0.000009242 -0.000052828 0.000050382 -0.000006107 -0.000008702 -0.000012675 0.000015263 -0.000006052 -0.000003536 -0.000006036 0.000004384 -0.000006859 -0.000001452 0.000004009 -0.000000836 0.000002208 0.000005616 -0.000002870 0.000002577 0.000001448 0.000001199 0.000000144 -0.000003731 0.000006257 -0.000000038 -0.000003191 -0.000003256 -0.000007702 0.000002761 -0.000009215 0.000004580 -0.000001583 -0.000001381 0.000000015 0.000003342 0.000013885 -0.000018966 -0.000009219 0.000007522 -0.000013580 -0.000000036 -0.000001756 -0.000010615 0.000005356 -0.000000938 -0.000014495 -0.000013538 -0.000004914 -0.000017203 -0.000002320 0.000006222 -0.000017557 0.000003218 -0.000006559 -0.000007028 0.000003003 0.000004629 0.000006237 0.000007207 -0.000002074 0.000007289 -0.000002032 -0.000003457 0.000003547 0.000002996 0.000002288 0.000009585 -0.000006687 0.000004019 -0.000008818 0.000006744 0.000003857 0.000000274 0.000002779 0.000000005 0.000007344 283.64439999999985 AuxInfo=1/0/N:6,7,21,9,11,10,12,16,17,18,19,13,5,8,14,20,15,4,1,3,2/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:44ClOO1CC3CCC3CC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s9;s11;s8;s13;s2s3s12;s14;s14;s16;s17;s1s18s19;s2;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000195045 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.64439999999985 0 1 AuxInfo=1/0/N:6,7,21,9,11,10,12,16,17,18,19,13,5,8,14,20,15,4,1,3,2/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:44ClOO1CC3CCC3CC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s9;s11;s8;s13;s2s3s12;s14;s14;s16;s17;s1s18s19;s2;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29466.inp" -scrdir="/scratch/" chk=000195045-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000195045 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 35 16 16 12 12 12 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 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 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 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| 0.000238 0.000062 0.075387 0.025986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.447615e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1719.0873658553 264 608 264 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 0 0 0 0 283.64439999999985 AuxInfo=1/0/N:6,7,21,9,11,10,12,16,17,18,19,13,5,8,14,20,15,4,1,3,2/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:44ClOO1CC3CCC3CC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s9;s11;s8;s13;s2s3s12;s14;s14;s16;s17;s1s18s19;s2;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.000200 0.000000 9.096450 2.328751 0.000000 8.564494 4.903532 5.687059 0.000000 9.085702 4.142737 4.404762 1.535859 0.000000 9.111735 6.043002 6.610432 1.550662 2.511583 0.000000 9.317333 5.816934 6.670571 1.552261 2.567933 2.534388 0.000000 7.048191 4.152939 5.502412 1.532126 2.420563 2.569438 2.507117 0.000000 10.598941 4.174764 3.324796 3.999102 2.538036 4.936765 4.504858 4.680455 0.000000 9.937813 4.273595 4.195966 2.601240 1.359116 3.683852 2.990898 3.457426 1.515208 0.000000 10.483173 3.738617 2.957618 4.943223 3.626797 6.129026 5.284508 5.283028 1.557485 2.560713 0.000000 9.092465 2.404619 2.480312 4.809907 3.719101 6.139208 5.268917 4.685453 2.601069 3.056081 1.545370 0.000000 6.137600 4.584686 6.071904 2.597726 3.487194 2.987008 3.661434 1.363672 5.771590 4.668911 6.389483 5.664033 0.000000 4.660103 4.537548 6.380028 3.977136 4.698302 4.461163 4.906205 2.531401 6.719102 5.762032 7.082695 6.081631 1.478121 0.000000 8.396324 1.401301 1.252368 5.011991 3.887982 6.143802 5.858634 4.677590 3.130313 3.662872 2.558905 1.519994 5.352760 5.613510 0.000000 4.110141 3.787638 5.928494 4.587281 5.045752 5.424381 5.370754 3.067041 6.659687 5.860921 6.703727 5.479688 2.552011 1.426127 5.034550 0.000000 4.108203 5.734782 7.519966 5.096107 5.911219 5.246106 6.030914 3.779349 8.015947 7.064370 8.446419 7.448022 2.503732 1.423779 6.859111 2.439969 0.000000 2.798091 4.520283 6.735608 5.994681 6.422353 6.784109 6.730044 4.470461 7.884255 7.187640 7.776886 6.427886 3.840550 2.471052 5.884776 1.409453 2.821519 0.000000 2.798073 6.256559 8.182947 6.399401 7.130870 6.645164 7.275914 4.994465 9.069930 8.208948 9.334261 8.185245 3.813658 2.476630 7.518507 2.831606 1.411488 2.459072 0.000000 1.825945 5.720479 7.818661 6.755778 7.327616 7.287873 7.554194 5.249368 8.992592 8.241479 9.019916 7.722489 4.311701 2.834165 7.076823 2.430100 2.423695 1.410162 1.407262 0.000000 6.441398 1.485613 2.733342 5.668001 4.982723 6.547410 6.804245 4.794431 5.212391 5.364724 4.965102 3.779969 4.830331 4.538276 2.443594 3.872168 5.462858 4.338774 5.814374 5.305892 0.000000 8.869078 3.876600 3.910494 2.222058 1.102472 2.751460 3.547433 2.759107 2.743591 2.118014 3.874382 3.891075 3.473847 4.593376 3.635067 4.998047 5.702087 6.316695 6.894359 7.137464 4.431966 0.000000 10.210783 6.724578 6.997464 2.188142 2.789309 1.104387 2.759407 3.516354 4.887341 3.699167 6.219251 6.494041 4.079335 5.556053 6.619976 6.469464 6.345830 7.845999 7.747147 8.386087 7.305216 3.115253 0.000000 8.923407 6.732525 7.541044 2.205282 3.486064 1.106059 2.798770 2.844861 5.962248 4.630896 7.075528 6.973781 2.971151 4.366380 6.994129 5.474334 4.952968 6.767032 6.353580 7.121378 7.190704 3.769739 1.790356 0.000000 8.856461 5.838033 6.277980 2.210660 2.731515 1.105641 3.511982 2.854566 5.044815 4.022166 6.272764 6.230012 2.927907 4.308600 5.968862 5.340541 4.968392 6.644811 6.350738 7.056641 6.110953 2.507414 1.784215 1.793041 0.000000 10.399141 6.492170 7.018938 2.201347 2.823903 2.804371 1.105683 3.477133 4.407709 2.969916 5.337816 5.631547 4.613098 5.930830 6.318826 6.422961 7.028385 7.797114 8.310603 8.624943 7.514102 3.826831 2.572445 3.185205 3.812390 0.000000 9.173617 6.550803 7.607034 2.192169 3.518397 2.753112 1.104455 2.801651 5.598714 4.083713 6.350757 6.224229 3.673980 4.853106 6.757753 5.453740 5.813697 6.748539 7.049340 7.432440 7.452627 4.387426 3.071476 2.559138 3.787758 1.792679 0.000000 9.153381 5.429351 6.420862 2.213736 2.860821 3.512368 1.105678 2.718866 4.358288 2.927731 4.822722 4.688172 3.993468 5.019797 5.476303 5.190357 6.262868 6.489910 7.386339 7.461462 6.575037 3.899205 3.795532 3.806108 4.385774 1.790900 1.784501 0.000000 6.855819 3.588414 5.182117 2.210768 2.723114 3.543220 2.755338 1.101019 4.522884 3.392288 4.806398 4.012276 2.131323 2.779794 4.178540 2.774354 4.168115 4.129777 5.181822 5.143311 4.461285 3.189060 4.376527 3.852888 3.880923 3.757141 3.155361 2.502929 0.000000 11.690853 5.258946 4.170750 4.653090 3.260236 5.421621 4.983556 5.555664 1.109214 2.164095 2.169705 3.528333 6.673503 7.714158 4.138675 7.723532 8.990156 8.971026 10.092616 10.064697 6.265239 3.511749 5.148359 6.460846 5.582755 4.641286 6.079673 4.904881 5.467030 0.000000 10.349391 3.919167 2.721828 4.187436 2.653094 4.924223 5.021931 4.754310 1.105740 2.158896 2.184947 2.909632 5.647765 6.546487 2.866268 6.549535 7.756868 7.735192 8.790757 8.762761 4.686740 2.389643 4.945042 5.992666 4.786063 5.008199 6.069947 5.018418 4.732277 1.779289 0.000000 10.332305 4.919330 5.042736 2.862491 2.133586 4.047008 2.639569 3.770687 2.231094 1.101041 2.898857 3.429540 5.095517 6.185053 4.366360 6.232693 7.515522 7.552050 8.652301 8.646892 6.146971 3.101253 3.977186 4.849744 4.627961 2.479333 3.725719 2.349786 3.567490 2.592963 3.124467 0.000000 11.039300 4.532486 4.018015 5.262602 4.111297 6.522142 5.278178 5.688210 2.193206 2.867787 1.107995 2.161427 6.905440 7.629281 3.489944 7.217828 9.029818 8.295180 9.926061 9.580914 5.869846 4.595025 6.535187 7.408367 6.832985 5.237602 6.326161 4.681179 5.126530 2.466273 3.095279 2.775377 0.000000 11.105578 4.157796 2.790880 5.907362 4.501257 6.992622 6.339236 6.237639 2.177861 3.494358 1.105814 2.178432 7.262836 7.900125 2.807429 7.482030 9.226580 8.478527 10.064690 9.712572 5.210356 4.560843 7.041381 7.985605 7.027197 6.342526 7.415211 5.919900 5.793719 2.492151 2.461134 3.913569 1.782615 0.000000 9.314311 2.842745 3.006519 5.795891 4.791894 7.180477 6.122135 5.559241 3.548359 4.067027 2.184023 1.108868 6.505859 6.758250 2.130800 5.964356 8.114436 6.742489 8.717936 8.095182 4.178599 4.992420 7.550471 7.970234 7.300183 6.502141 7.035385 5.411256 4.757919 4.340863 3.899571 4.273347 2.468913 2.511255 0.000000 8.520841 2.455397 3.283657 4.077163 3.264571 5.520118 4.406424 3.845060 2.881482 2.750264 2.202413 1.103513 4.900017 5.335888 2.141368 4.750414 6.742103 5.777705 7.515992 7.083319 3.920766 3.649212 5.955365 6.249325 5.737847 4.896051 5.293227 3.740194 3.056861 3.855859 3.328627 2.948191 2.523721 3.105697 1.774846 0.000000 6.657625 5.426853 6.666299 2.838256 3.811040 2.612067 3.982015 2.124307 6.224977 5.114449 7.045016 6.475948 1.098615 2.185632 6.095098 3.485520 2.664221 4.650411 4.071458 4.862668 5.527069 3.673508 3.700206 2.425196 2.361679 4.795776 3.885595 4.563374 3.100609 7.035273 6.012935 5.595019 7.596187 7.883311 7.389161 5.778632 0.000000 4.958387 2.980994 5.185449 4.221549 4.475037 5.313116 4.910495 2.797774 5.828797 5.094961 5.732766 4.465518 2.794442 2.190428 4.172377 1.095280 3.439667 2.160508 3.926317 3.416740 3.429557 4.535344 6.274319 5.523731 5.327438 5.925926 5.165130 4.564080 2.168878 6.902026 5.815311 5.419965 6.200328 6.528434 4.911311 3.705778 3.854395 0.000000 4.964723 6.487130 8.079211 5.145045 6.072731 4.970110 6.106612 4.052382 8.335511 7.322912 8.942870 8.084836 2.703238 2.181244 7.499844 3.436709 1.096699 3.918199 2.166685 3.415132 6.201840 5.832764 6.031709 4.542150 4.634864 7.026407 5.797641 6.518140 4.674731 9.240349 8.043790 7.789693 9.534471 9.731109 8.840656 7.384615 2.405143 4.352656 0.000000 2.923566 4.463932 6.734984 6.647776 6.933930 7.588316 7.292662 5.153814 8.108860 7.533596 7.789305 6.341103 4.730172 3.463786 5.844461 2.181200 3.915612 1.094150 3.446442 2.177373 4.340195 6.864943 8.615036 7.643380 7.487338 8.346514 7.384335 6.904935 4.615642 9.207055 8.005051 7.853944 8.264822 8.434902 6.476185 5.752223 5.620496 2.493613 5.012270 0.000000 2.929369 7.279858 9.139015 7.279897 8.062129 7.363352 8.161783 5.939884 10.061458 9.191705 10.379345 9.250419 4.687945 3.468293 8.535250 3.925391 2.184802 3.448386 1.093808 2.177247 6.733027 7.783001 8.450857 6.983047 7.018073 9.175531 7.859867 8.341752 6.210905 11.067971 9.740369 9.650026 10.989774 11.094969 9.792724 8.596215 4.756939 5.019992 2.504082 4.346310 0.000000 6.903532 2.132492 2.799925 6.699959 5.905185 7.595936 7.796444 5.871377 5.762532 6.136562 5.316434 4.148145 5.929197 5.568415 2.776384 4.798168 6.423515 5.056804 6.630552 5.998993 1.103115 5.341863 8.309696 8.272740 7.141175 8.467212 8.484581 7.506635 5.476378 6.761220 5.209699 6.910684 6.226353 5.359570 4.322418 4.500700 6.620034 4.345746 7.190046 4.874310 7.503076 0.000000 6.910896 2.134012 2.637151 5.404565 4.646186 6.070706 6.699743 4.699144 4.983401 5.166084 5.037139 4.116918 4.659470 4.574796 2.694337 4.244420 5.417157 4.863606 5.923696 5.664795 1.102503 3.894933 6.782163 6.770988 5.491395 7.333220 7.366958 6.639693 4.607513 5.982168 4.274635 6.078223 6.034307 5.244287 4.719329 4.303461 5.169012 3.930885 5.991490 5.072250 6.778940 1.798269 0.000000 5.343040 2.062184 3.794908 5.749054 5.347966 6.604234 6.857801 4.633669 5.969841 5.883908 5.757103 4.464787 4.443885 3.846624 3.320784 3.056110 4.654901 3.317963 4.842554 4.243140 1.098686 4.866927 7.477772 7.095521 6.188872 7.685708 7.363474 6.630566 4.295649 7.056109 5.520873 6.588112 6.577889 6.126788 4.823473 4.368649 5.183782 2.820104 5.489510 3.339302 5.758447 1.818168 1.814869 0.000000 C18H23ClO2 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 0 0 0 0 0 283.64439999999985 AuxInfo=1/0/N:6,7,21,9,11,10,12,16,17,18,19,13,5,8,14,20,15,4,1,3,2/E:(1,2)(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:44ClOO1CC3CCC3CC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s9;s11;s8;s13;s2s3s12;s14;s14;s16;s17;s1s18s19;s2;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3688986 0.1382457 0.1082625 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= 15576 NPrTT= 77537 LenC2= 13445 LenP2D= 41682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.78D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1308.52383908817 -1308.54314759700 -0.019308508825 -1308.80696657079 -0.263818973792 -1307.73061842017 1.076348150621 -1308.86538425671 -1.134765836540 -1308.96984884342 -0.104464586710 -1308.97303947113 -0.003190627713 -1308.97341454834 -0.000375077214 -1308.97345245247 -0.000037904126 -1308.97345767323 -0.000005220759 -1308.97372463829 -0.000266965064 -1308.97372842500 -0.000003786710 -1308.97372581506 0.000002609942 -1308.97372917400 -0.000003358944 -1308.97372924316 -0.000000069158 -1308.97372924518 -0.000000002013 -1308.97372924550 -0.000000000329 -1308.97372924557 -0.000000000065 -1308.97372925 18 1.303251746541e+03 -6.506528871594e+03 2.175216029953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.72D+02 1.93D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.40D+02 3.11D+00. 132 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.42D-01 1.29D-01. 132 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.44D-04 3.50D-03. 71 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 7.54D-08 2.41D-05. 5 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 7.07D-12 2.83D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.33D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.453 -21.855 195.442 -18.036 -18.962 151.772 556.075 -32.723 323.520 -44.492 -49.930 289.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5947.400S Thu Nov 2 06:39:45 2017 -100.70203 -18.80760 -18.76070 -10.02776 -9.96760 -9.94741 -9.92715 -9.92675 -9.92234 -9.92211 -9.91814 -9.91658 -9.91387 -9.90835 -9.90746 -9.90355 -9.90066 -9.90015 -9.89664 -9.88853 -9.88810 -9.18105 -7.00673 -6.99315 -6.99278 -1.00631 -0.92899 -0.81005 -0.77025 -0.75899 -0.73634 -0.70662 -0.69113 -0.69037 -0.65808 -0.64535 -0.62286 -0.62000 -0.57688 -0.56506 -0.55181 -0.52923 -0.50374 -0.49140 -0.47374 -0.46398 -0.44689 -0.43588 -0.43110 -0.41993 -0.41825 -0.40857 -0.40768 -0.40197 -0.39680 -0.38972 -0.38703 -0.37467 -0.36313 -0.35435 -0.35326 -0.34507 -0.34148 -0.33631 -0.33297 -0.32714 -0.31783 -0.31329 -0.30913 -0.30687 -0.30370 -0.29796 -0.29510 -0.28923 -0.28112 -0.26802 -0.25764 -0.25204 -0.24035 -0.22776 -0.21983 -0.19598 -0.07197 -0.05090 -0.04590 -0.01812 -0.01378 0.01362 0.04067 0.07380 0.08186 0.08598 0.09319 0.09851 0.10021 0.10402 0.11739 0.11919 0.12270 0.12791 0.13414 0.13666 0.14315 0.14698 0.14837 0.15165 0.15818 0.16000 0.16448 0.16741 0.17212 0.17313 0.17946 0.18201 0.18901 0.19154 0.20090 0.20597 0.21123 0.21676 0.21896 0.22208 0.22410 0.22909 0.24188 0.24934 0.25294 0.25966 0.27051 0.27927 0.28039 0.28498 0.29311 0.29594 0.30120 0.30730 0.30973 0.31666 0.32111 0.32711 0.34032 0.34347 0.34736 0.35112 0.35908 0.36336 0.37097 0.37602 0.38527 0.38535 0.39124 0.39415 0.39793 0.40627 0.41125 0.41359 0.42269 0.42513 0.43548 0.44063 0.44592 0.45321 0.45629 0.46166 0.48057 0.49493 0.49930 0.50366 0.51118 0.51304 0.52225 0.52828 0.53925 0.54456 0.55935 0.57413 0.58338 0.59697 0.61491 0.62659 0.63040 0.63590 0.66099 0.68229 0.68349 0.68890 0.69269 0.73457 0.73952 0.75623 0.78260 0.79026 0.80199 0.81188 0.84544 0.84904 0.86076 0.88827 0.89184 0.90584 0.91624 0.93565 0.95171 0.96226 0.96335 0.96947 0.99382 1.00741 1.02135 1.05387 1.05817 1.06924 1.07109 1.08101 1.09389 1.10077 1.10603 1.11123 1.12895 1.13396 1.13677 1.14658 1.15563 1.16430 1.19341 1.22099 1.23715 1.27237 1.28754 1.32431 1.34596 1.35357 1.37627 1.41936 1.45540 1.46667 1.52422 1.67089 1.73794 5.87570 5.90675 5.91095 8.80745 22.28967 22.38534 22.44469 22.48917 22.51329 22.55406 22.56407 22.57473 22.59425 22.62772 22.63313 22.64729 22.67090 22.69314 22.71576 22.73805 22.76554 22.78382 41.50668 41.55341 217.70889 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 40 41 42 43 44 Cl O O C C C 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 H H -0.063587 -0.280683 -0.246302 0.188132 -0.218840 -0.763896 -0.760251 -0.178769 -0.491313 -0.184281 -0.384366 -0.493697 -0.358522 0.500332 0.269990 -0.391511 -0.406044 -0.234837 -0.226816 -0.112771 -0.510299 0.232455 0.230500 0.216877 0.216372 0.222164 0.227035 0.212627 0.223723 0.203459 0.235289 0.237634 0.202025 0.229863 0.240219 0.248793 0.242410 0.251516 0.235372 0.256541 0.254161 0.238221 0.244106 0.246968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C C C C C C C C C C -0.063587 -0.280683 -0.246302 0.188132 0.013615 -0.100146 -0.098424 0.044954 -0.052565 0.053353 0.047522 -0.004685 -0.116111 0.500332 0.269990 -0.139994 -0.170671 0.021703 0.027346 -0.112771 0.218995 0.00000 -6.63548844e-01 6.37423753e-01 3.02066906e-01 3.25452724e+02 -2.18550433e+01 1.95442204e+02 -1.80363035e+01 -1.89619274e+01 1.51771829e+02 -9.3961 0.0009 0.0010 0.0013 3.8418 5.2768 16.4915 21.5246 25.7448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5450 21.3487 25.4085 41.1902 46.0022 57.2053 76.5379 96.9311 98.6566 115.2999 117.9044 163.7344 176.3070 196.9718 200.8529 220.7988 237.5525 250.4853 266.3316 281.1955 296.9183 315.7759 319.4601 329.8689 357.9123 373.1031 395.9643 410.3728 422.7164 445.3827 471.8995 520.2931 522.9844 557.0485 568.0172 626.8494 638.3119 665.4615 712.6191 756.1429 778.4455 810.6466 820.0121 826.7248 830.6661 835.5972 870.8384 876.0273 903.8645 934.0269 941.0651 950.5556 957.6584 965.0966 975.6302 977.6436 984.8038 996.7975 1002.1831 1020.5308 1073.9980 1075.8204 1091.3141 1108.0734 1113.1436 1122.2463 1141.0495 1151.2539 1169.7203 1188.9308 1193.4348 1203.2067 1223.6862 1242.6228 1256.8781 1275.4077 1291.7398 1296.5431 1302.4897 1318.0600 1329.6744 1348.3517 1353.9674 1370.7203 1373.9900 1390.9406 1401.9236 1423.6491 1440.0463 1453.8821 1457.6076 1464.5798 1466.1623 1470.4996 1470.9672 1479.0456 1480.1770 1490.5631 1574.8954 1597.7220 1645.5712 1650.1820 1667.6636 2972.8061 2974.1819 2977.8417 2985.3611 2998.6255 3005.2986 3040.2435 3054.0816 3063.9409 3069.8501 3071.4999 3072.5574 3079.8561 3080.2746 3082.5244 3086.2468 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