Gaussian 09 GINC-KIMIK2077 CBGUSER 000256767 EM64L-G09RevD.01 23-Feb-2018 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 369.9739999999998 0 1 AuxInfo=1/0/N:21,22,15,16,19,20,17,18,11,12,13,14,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClClOONNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s5s11;s6s12;s11;s12;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s9;s10;s7;s8;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24463.inp" -scrdir="/scratch/" chk=000256767.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 000256767 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 19 20 21 22 17 18 19 20 9 13 10 14 9 11 25 10 12 26 10 23 24 13 15 14 16 17 18 19 27 20 28 21 22 21 22 29 30 1.7023 1.7023 1.7232 1.7232 1.4797 1.3847 1.4796 1.3847 1.4981 1.43 1.0212 1.4981 1.43 1.0213 1.5545 1.1108 1.1108 1.4314 1.383 1.4314 1.3829 1.3822 1.3822 1.4119 1.0881 1.412 1.0881 1.411 1.4111 1.391 1.391 1.0922 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 9 9 11 10 10 12 5 5 5 7 7 10 6 6 6 8 8 9 7 7 13 8 8 14 5 5 11 6 6 12 11 11 19 12 12 20 1 1 13 2 2 14 3 3 15 4 4 16 17 17 19 18 18 20 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 11 25 25 12 26 26 7 10 23 10 23 23 8 9 24 9 24 24 13 15 15 14 16 16 11 17 17 12 18 18 19 27 27 20 28 28 13 21 21 14 22 22 15 21 21 16 22 22 19 29 29 20 30 30 106.8262 106.8265 106.2736 115.4656 116.5324 106.2711 115.4605 116.526 106.8841 106.224 105.5145 108.7136 116.2755 112.5565 106.8855 106.2246 105.516 108.7108 116.2715 112.5603 108.2391 130.9839 120.6684 108.2392 130.9827 120.6694 111.5873 126.4589 121.9439 111.5882 126.4579 121.944 116.3718 122.4552 121.1701 116.3717 122.4571 121.1682 121.058 121.054 117.8876 121.06 121.0525 117.887 117.6558 118.6195 123.7246 117.6547 118.6212 123.7241 119.4033 119.5632 121.0335 119.4036 119.5614 121.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 14 14 14 10 10 11 11 11 25 25 25 9 9 25 25 12 12 12 26 26 26 10 10 26 26 5 5 5 7 7 7 23 23 23 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 5 5 11 11 6 6 12 12 11 11 27 27 12 12 28 28 1 1 13 13 2 2 14 14 3 3 15 15 4 4 16 16 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 13 13 10 10 10 14 14 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 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 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 7 10 23 11 17 8 9 24 12 18 5 10 23 5 10 23 13 15 13 15 6 9 24 6 9 24 14 16 14 16 6 8 24 6 8 24 6 8 24 5 17 5 17 19 27 19 27 6 18 6 18 20 28 20 28 1 21 1 21 2 22 2 22 3 21 3 21 4 22 4 22 19 29 19 29 20 30 20 30 17 29 17 29 18 30 18 30 -1.6033 114.3421 -125.9626 3.8505 -177.286 -1.5988 114.3444 -125.955 3.8451 -177.2884 -1.1439 -115.4174 116.3459 -132.0217 113.7048 -14.5319 3.4022 179.5403 133.6724 -50.1896 -1.1459 -115.4194 116.3443 -132.0088 113.7177 -14.5185 3.4011 179.5367 133.6569 -50.2074 66.2888 -179.0064 -48.7089 -179.007 -64.3021 65.9954 -48.7048 66.0 -163.7025 -4.6844 176.3928 178.7045 -0.2183 -175.5432 3.8402 0.1917 179.5751 -4.6802 176.3942 178.7108 -0.2148 -175.5434 3.8401 0.1888 179.5723 1.0938 -178.6521 179.8484 0.1025 1.0894 -178.6569 179.8473 0.101 179.9436 -0.0685 0.5518 -179.4604 179.9444 -0.0679 0.5523 -179.4599 -179.7229 0.2654 0.023 -179.9888 -179.724 0.2642 0.0223 -179.9895 179.9472 -0.0409 -0.0405 179.9714 179.9483 -0.0398 -0.0394 179.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 13530 NPrTT= 66912 LenC2= 10487 LenP2D= 32364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.17D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00402 0.00661 0.00673 0.01380 0.01733 0.01763 0.01777 0.01834 0.01978 0.01981 0.02029 0.02029 0.02076 0.02082 0.02084 0.02085 0.02130 0.02152 0.02185 0.02198 0.02204 0.02206 0.04672 0.05306 0.06064 0.06296 0.07992 0.08222 0.12350 0.12479 0.14720 0.15701 0.15802 0.16000 0.16000 0.16014 0.16657 0.19700 0.20741 0.23506 0.23572 0.23807 0.24688 0.24751 0.24978 0.24989 0.24999 0.24999 0.25011 0.25109 0.27298 0.29490 0.30824 0.30942 0.32520 0.32615 0.32999 0.33233 0.33317 0.34388 0.34557 0.34629 0.35032 0.35087 0.35619 0.37389 0.37705 0.38790 0.39688 0.41412 0.41441 0.43001 0.43802 0.44143 0.44592 0.45919 0.45933 0.46578 0.47236 0.47250 0.47753 0.48316 0.50476 RFO step: Lambda=-2.25131262D-08. 1 2 0.00018839 0.00000003 0.00000073 0.00000073 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 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 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 3.41411 3.41411 3.44521 3.44523 2.82663 2.66861 2.82659 2.66863 2.79287 2.66919 1.92519 2.79287 2.66913 1.92518 2.93116 2.09178 2.09181 2.68434 2.65283 2.68434 2.65283 2.63412 2.63411 2.67774 2.06383 2.67774 2.06383 2.68418 2.68419 2.65735 2.65734 2.06363 2.06363 1.86038 1.86044 1.90985 2.08929 2.13703 1.90992 2.08935 2.13716 1.83331 1.89598 1.89407 1.93661 1.98879 1.91128 1.83327 1.89606 1.89407 1.93668 1.98876 1.91121 1.87656 2.28832 2.11829 1.87654 2.28834 2.11829 1.94293 2.22779 2.11193 1.94291 2.22781 2.11194 2.02967 2.13931 2.11420 2.02966 2.13932 2.11419 2.10423 2.09820 2.08072 2.10425 2.09819 2.08072 2.05823 2.06714 2.15780 2.05823 2.06713 2.15781 2.06793 2.09870 2.11656 2.06792 2.09870 2.11656 -0.05171 2.02143 -2.18502 0.05627 -3.12043 -0.05100 2.02223 -2.18426 0.05579 -3.12078 0.03057 -2.01506 2.10121 -2.56798 1.66958 -0.49734 0.00232 3.13861 2.58315 -0.56375 0.02986 -2.01587 2.10046 -2.56916 1.66830 -0.49856 0.00276 3.13897 2.58405 -0.56292 1.29748 -2.97877 -0.76841 -2.97880 -0.97186 1.23850 -0.76840 1.23853 -2.83429 -0.03753 3.13650 3.10875 -0.00041 -3.13703 0.00091 -0.00136 3.13658 -0.03749 3.13642 3.10885 -0.00043 -3.13697 0.00099 -0.00138 3.13658 0.02707 -3.10568 3.13050 -0.00224 0.02706 -3.10575 3.13063 -0.00218 3.14072 0.00612 0.00272 -3.13188 3.14077 0.00613 0.00275 -3.13188 -3.12618 0.01525 0.00660 -3.13515 -3.12631 0.01512 0.00653 -3.13523 3.13979 -0.00164 -0.00883 3.13293 3.13979 -0.00164 -0.00879 3.13296 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -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 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 0.00008 0.00000 -0.00005 0.00000 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00005 0.00002 -0.00003 -0.00003 -0.00005 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00009 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00009 -0.00011 0.00008 0.00003 -0.00011 0.00008 0.00003 0.00020 0.00020 0.00020 -0.00008 -0.00009 0.00020 0.00020 0.00020 -0.00008 -0.00009 -0.00025 -0.00024 -0.00030 -0.00026 -0.00024 -0.00030 0.00021 0.00013 0.00021 0.00013 -0.00026 -0.00025 -0.00030 -0.00026 -0.00025 -0.00030 0.00022 0.00013 0.00022 0.00013 0.00006 0.00005 0.00010 0.00005 0.00005 0.00010 0.00010 0.00010 0.00015 -0.00008 -0.00008 -0.00001 -0.00001 0.00009 0.00006 0.00000 -0.00003 -0.00009 -0.00008 -0.00001 -0.00001 0.00009 0.00006 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 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0.00006 0.00009 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00012 0.00002 0.00010 -0.00012 0.00002 0.00010 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00011 0.00008 0.00002 -0.00011 0.00008 0.00002 0.00030 0.00019 0.00027 -0.00011 -0.00009 0.00031 0.00020 0.00028 -0.00012 -0.00010 -0.00039 -0.00027 -0.00040 -0.00036 -0.00023 -0.00037 0.00033 0.00015 0.00027 0.00009 -0.00040 -0.00027 -0.00041 -0.00037 -0.00024 -0.00037 0.00034 0.00016 0.00027 0.00009 0.00023 0.00011 0.00022 0.00011 -0.00002 0.00010 0.00022 0.00009 0.00021 -0.00013 -0.00015 0.00002 0.00000 0.00019 0.00018 -0.00001 -0.00002 -0.00013 -0.00016 0.00002 0.00000 0.00019 0.00018 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 3.41417 3.41417 3.44527 3.44529 2.82666 2.66847 2.82661 2.66849 2.79288 2.66920 1.92519 2.79288 2.66914 1.92518 2.93109 2.09180 2.09183 2.68436 2.65283 2.68437 2.65284 2.63410 2.63409 2.67770 2.06383 2.67770 2.06383 2.68416 2.68417 2.65734 2.65734 2.06361 2.06361 1.86045 1.86050 1.90987 2.08923 2.13704 1.90994 2.08929 2.13717 1.83326 1.89591 1.89407 1.93657 1.98884 1.91138 1.83321 1.89599 1.89407 1.93664 1.98882 1.91130 1.87653 2.28836 2.11828 1.87651 2.28838 2.11828 1.94293 2.22784 2.11188 1.94291 2.22785 2.11189 2.02967 2.13930 2.11421 2.02966 2.13931 2.11421 2.10411 2.09822 2.08082 2.10413 2.09821 2.08082 2.05820 2.06710 2.15787 2.05820 2.06709 2.15788 2.06782 2.09878 2.11659 2.06782 2.09878 2.11659 -0.05141 2.02163 -2.18476 0.05616 -3.12052 -0.05069 2.02244 -2.18399 0.05568 -3.12088 0.03018 -2.01533 2.10081 -2.56834 1.66935 -0.49771 0.00265 3.13876 2.58342 -0.56366 0.02946 -2.01614 2.10005 -2.56953 1.66806 -0.49894 0.00309 3.13913 2.58432 -0.56283 1.29771 -2.97866 -0.76819 -2.97869 -0.97188 1.23859 -0.76818 1.23863 -2.83409 -0.03766 3.13635 3.10877 -0.00041 -3.13684 0.00109 -0.00137 3.13656 -0.03762 3.13626 3.10887 -0.00043 -3.13678 0.00117 -0.00140 3.13655 0.02703 -3.10568 3.13048 -0.00222 0.02702 -3.10575 3.13061 -0.00216 3.14071 0.00611 0.00273 -3.13187 3.14076 0.00613 0.00275 -3.13187 -3.12617 0.01526 0.00657 -3.13519 -3.12631 0.01513 0.00649 -3.13526 3.13982 -0.00161 -0.00880 3.13295 3.13982 -0.00161 -0.00877 3.13299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.000717 0.000188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.709561e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 19 20 21 22 17 18 19 20 9 13 10 14 9 11 25 10 12 26 10 23 24 13 15 14 16 17 18 19 27 20 28 21 22 21 22 29 30 1.8067 1.8067 1.8231 1.8231 1.4958 1.4122 1.4958 1.4122 1.4779 1.4125 1.0188 1.4779 1.4124 1.0188 1.5511 1.1069 1.1069 1.4205 1.4038 1.4205 1.4038 1.3939 1.3939 1.417 1.0921 1.417 1.0921 1.4204 1.4204 1.4062 1.4062 1.092 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 9 9 11 10 10 12 5 5 5 7 7 10 6 6 6 8 8 9 7 7 13 8 8 14 5 5 11 6 6 12 11 11 19 12 12 20 1 1 13 2 2 14 3 3 15 4 4 16 17 17 19 18 18 20 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 11 25 25 12 26 26 7 10 23 10 23 23 8 9 24 9 24 24 13 15 15 14 16 16 11 17 17 12 18 18 19 27 27 20 28 28 13 21 21 14 22 22 15 21 21 16 22 22 19 29 29 20 30 30 106.5922 106.5953 109.4261 119.7075 122.4428 109.4301 119.711 122.4503 105.0411 108.6316 108.5222 110.9598 113.9491 109.5085 105.0384 108.6361 108.5224 110.9636 113.9477 109.5044 107.5188 131.1111 121.3693 107.5176 131.1124 121.3693 111.3217 127.643 121.0049 111.3206 127.6439 121.0053 116.2916 122.5736 121.1345 116.2911 122.5742 121.1344 120.5634 120.2182 119.2164 120.5644 120.2175 119.2162 117.9278 118.4384 123.6326 117.9279 118.4377 123.6332 118.4835 120.2464 121.27 118.4833 120.2467 121.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 14 14 14 10 10 11 11 11 25 25 25 9 9 25 25 12 12 12 26 26 26 10 10 26 26 5 5 5 7 7 7 23 23 23 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 5 5 11 11 6 6 12 12 11 11 27 27 12 12 28 28 1 1 13 13 2 2 14 14 3 3 15 15 4 4 16 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 13 13 10 10 10 14 14 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 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 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 7 10 23 11 17 8 9 24 12 18 5 10 23 5 10 23 13 15 13 15 6 9 24 6 9 24 14 16 14 16 6 8 24 6 8 24 6 8 24 5 17 5 17 19 27 19 27 6 18 6 18 20 28 20 28 1 21 1 21 2 22 2 22 3 21 3 21 4 22 4 22 19 29 19 29 20 30 20 30 17 29 17 29 18 30 18 -2.9629 115.8196 -125.1926 3.2243 -178.7874 -2.9223 115.8655 -125.149 3.1968 -178.8076 1.7515 -115.4545 120.3902 -147.1342 95.6598 -28.4956 0.1331 179.8291 148.0036 -32.3003 1.711 -115.5007 120.3474 -147.202 95.5863 -28.5656 0.1579 179.8499 148.0551 -32.2529 74.3401 -170.6711 -44.0267 -170.6726 -55.6837 70.9606 -44.0262 70.9627 -162.393 -2.1501 179.7083 178.1181 -0.0235 -179.7385 0.0523 -0.078 179.7129 -2.1479 179.7037 178.1239 -0.0245 -179.7354 0.0566 -0.0793 179.7126 1.551 -177.9421 179.3646 -0.1285 1.5506 -177.9462 179.3721 -0.1247 179.95 0.3505 0.1559 -179.4436 179.9526 0.3514 0.1575 -179.4438 -179.1167 0.874 0.3783 -179.6311 -179.1246 0.8662 0.374 -179.6352 179.8966 -0.094 -0.5058 179.5036 179.8968 -0.0939 -0.5039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.9739999999998 AuxInfo=1/0/N:21,22,15,16,19,20,17,18,11,12,13,14,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClClOONNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s5s11;s6s12;s11;s12;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s9;s10;s7;s8;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.310060 0.000000 5.389664 11.179122 0.000000 11.179058 5.389656 13.122563 0.000000 3.102531 5.396683 5.837445 8.304948 0.000000 5.396627 3.102535 8.304981 5.837424 2.843322 0.000000 4.986426 6.685379 5.242766 7.934952 2.391917 3.749446 0.000000 6.685335 4.986462 7.934982 5.242749 3.749459 2.391941 2.934214 0.000000 4.554022 5.245668 6.281843 7.176046 1.479668 2.427197 1.498080 2.480944 0.000000 5.245603 4.554010 7.176100 6.281816 2.427206 1.479646 2.480964 1.498108 1.554539 0.000000 4.031293 7.454919 3.954019 9.280851 2.329110 4.539643 1.429971 4.193516 2.343002 3.396356 0.000000 7.454878 4.031294 9.280900 3.953988 4.539656 2.329112 4.193535 1.429998 3.396350 2.343008 5.445860 0.000000 2.689968 6.755739 4.463660 9.423008 1.384664 4.070561 2.318427 4.511344 2.300623 3.312673 1.431431 5.555240 0.000000 6.755691 2.689977 9.423044 4.463650 4.070573 1.384651 4.511354 2.318451 3.312682 2.300600 5.555237 1.431431 5.293511 0.000000 4.570405 8.825359 2.687353 10.462860 3.624617 5.877860 2.559563 5.329107 3.709480 4.665554 1.382954 6.662266 2.445614 6.881038 0.000000 8.825284 4.570396 10.462868 2.687348 5.877826 3.624594 5.329080 2.559549 4.665495 3.709457 6.662220 1.382924 6.880998 2.445599 7.822036 0.000000 1.702271 7.602779 3.997703 10.701183 2.470304 5.133577 3.635020 5.816748 3.650623 4.535033 2.460306 6.829675 1.382200 6.442996 2.868193 8.180876 0.000000 7.602721 1.702264 10.701204 3.997719 5.133577 2.470271 5.816751 3.635033 4.535037 3.650582 6.829664 2.460294 6.442987 1.382187 8.180904 2.868189 7.514012 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0.21737 0.51152 0.21737 0.50813 0.21733 0.50813 0.21733 -0.0004 4.2717 -0.0163 4.2717 -174.1216 -154.1484 -149.5474 0.0048 0.8788 0.0171 -14.8491 5.1241 9.7250 0.0048 0.8788 0.0171 -0.0112 200.5761 -0.6858 0.1011 10.8812 -0.0314 -0.0934 63.4621 -0.2663 12.6766 -16101.5068 -2571.6338 -297.9398 -1.3514 -442.8821 -0.9501 4.1565 -380.4773 4.3008 -2973.6184 -2690.7660 -484.8873 1.0612 -109.5598 -0.5116 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 0 369.9739999999998 AuxInfo=1/0/N:21,22,15,16,19,20,17,18,11,12,13,14,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClClOONNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s5s11;s6s12;s11;s12;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s9;s10;s7;s8;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.015265 0.000000 5.575045 11.689269 0.000000 11.689283 5.575037 13.172846 0.000000 3.205253 5.784844 5.993898 8.619738 0.000000 5.784409 3.205297 8.619124 5.993909 3.036148 0.000000 5.048703 6.819538 5.345018 7.966789 2.359881 3.783681 0.000000 6.819087 5.048670 7.966007 5.345013 3.783690 2.359819 2.909694 0.000000 4.673403 5.431128 6.425170 7.363407 1.495790 2.475082 1.477926 2.496102 0.000000 5.430610 4.673441 7.362610 6.425212 2.475032 1.495765 2.496045 1.477925 1.551104 0.000000 4.118031 7.728169 4.074435 9.334875 2.338967 4.664583 1.412475 4.141372 2.359648 3.434205 0.000000 7.727906 4.118043 9.334402 4.074446 4.664890 2.338960 4.141761 1.412442 3.434685 2.359679 5.415259 0.000000 2.787143 7.175325 4.594590 9.650656 1.412168 4.287798 2.284911 4.512097 2.331946 3.385083 1.420491 5.633325 0.000000 7.175118 2.787154 9.650319 4.594593 4.288149 1.412176 4.512489 2.284866 3.385592 2.331980 5.633392 1.420492 5.494607 0.000000 4.675871 9.123216 2.784161 10.431932 3.663316 6.026862 2.563850 5.261063 3.741922 4.723659 1.403816 6.601470 2.462635 6.954776 0.000000 9.123045 4.675882 10.431592 2.784172 6.027282 3.663317 5.261612 2.563836 4.724263 3.741955 6.601644 1.403820 6.954855 2.462639 7.700192 0.000000 1.806670 8.154223 4.104238 10.991706 2.518259 5.425037 3.610101 5.837974 3.698160 4.643878 2.449629 6.954032 1.393915 6.720195 2.869276 8.298717 0.000000 8.154150 1.806671 10.991584 4.104244 5.425514 2.518271 5.838508 3.610054 4.644506 3.698187 6.954290 2.449630 6.720373 1.393910 8.298848 2.869284 7.893776 0.000000 4.101902 9.888111 1.823125 11.681560 4.172070 6.857824 3.770037 6.422462 4.688089 5.671126 2.395992 7.748162 2.771500 7.940906 1.416998 8.927212 2.429014 9.257272 0.000000 9.888046 4.101897 11.681428 1.823136 6.858357 4.172069 6.423133 3.770006 5.671849 4.688117 7.748503 2.395988 7.941133 2.771491 8.927405 1.416998 9.257289 2.429014 10.109097 0.000000 2.804413 9.500074 2.782613 11.964935 3.776061 6.644388 4.207171 6.697630 4.711755 5.676200 2.819030 7.933612 2.427633 7.878141 2.488485 9.221023 1.420407 9.118568 1.406207 10.288831 0.000000 9.500073 2.804407 11.964914 2.782611 6.644961 3.776074 6.698308 4.207134 5.676948 4.711788 7.934003 2.819031 7.878428 2.427629 9.221285 2.488490 9.118662 1.420412 10.288923 1.406205 10.280130 0.000000 5.231765 5.064586 7.151205 7.014780 2.124763 2.593225 2.176624 2.837971 1.106923 2.185851 3.147530 3.407380 3.104211 3.242448 4.477687 4.574727 4.408532 4.318119 5.438936 5.364879 5.451423 5.294730 0.000000 5.063665 5.231560 7.013341 7.150786 2.593087 2.124757 2.837838 2.176620 2.185811 1.106940 3.406517 3.147279 3.241529 3.103969 4.573632 4.477364 4.316961 4.408216 5.363551 5.438541 5.293357 5.451036 3.081945 0.000000 5.963036 7.205711 5.662181 7.722854 3.261671 4.328624 1.018768 3.065006 2.171286 3.094112 2.139365 4.204271 3.200847 4.792385 2.937135 5.119756 4.474219 6.068341 4.277385 6.322624 4.921895 6.753998 2.479556 3.609388 0.000000 7.204923 5.963291 7.721077 5.662169 4.328299 3.261876 3.064184 1.018760 3.093671 2.171315 4.203048 2.139401 4.791418 3.201011 5.118232 2.937095 6.067239 4.474392 6.321050 4.277413 6.752584 4.922009 3.608956 2.479800 3.134990 0.000000 5.767873 9.709009 2.915025 10.440924 4.532943 6.594527 2.924076 5.456096 4.312663 5.205137 2.194152 6.807905 3.465572 7.361049 1.092134 7.764184 3.961248 8.718808 2.191109 9.061177 3.471908 9.510383 4.979397 5.123072 2.957041 5.163468 0.000000 9.708818 5.767884 10.440517 2.915033 6.594915 4.532946 5.456620 2.924090 5.205688 4.312702 6.808049 2.194162 7.361101 3.465580 7.764144 1.092134 8.718647 3.961257 9.060934 2.191107 9.510078 3.471910 5.124059 4.979111 5.165075 2.956899 7.676127 0.000000 2.945353 10.319072 2.919114 13.007237 4.688858 7.560525 5.297309 7.738281 5.740514 6.666234 3.911007 8.959663 3.419419 8.840573 3.474386 10.265875 2.184660 10.049446 2.182689 11.311186 1.092026 11.251594 6.459056 6.218908 6.008760 7.789919 4.368168 10.573760 0.000000 10.319155 2.945344 13.007349 2.919102 7.561158 4.688874 7.739024 5.297269 6.667030 5.740547 8.960152 3.911007 8.840953 3.419416 10.266253 3.474387 10.049641 2.184666 11.311401 2.182685 11.251709 1.092024 6.220362 6.458646 7.791375 6.008878 10.574184 4.368164 12.203561 0.000000 0.4250381 0.0748363 0.0642765 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= 237 237 237 237 237 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 13530 NPrTT= 66912 LenC2= 10374 LenP2D= 31915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.78D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 236 236 236 236 236 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2636.76948101207 -2636.83546361721 -0.065982605148 -2637.02770972924 -0.192246112023 -2637.03039523529 -0.002685506057 -2637.05920682212 -0.028811586825 -2637.05997195180 -0.000765129685 -2637.06006073672 -0.000088784916 -2637.06008322524 -0.000022488523 -2637.06014620058 -0.000062975343 -2637.06015026668 -0.000004066098 -2637.06014783730 0.000002429385 -2637.06015095267 -0.000003115373 -2637.06015102323 -0.000000070559 -2637.06015102362 -0.000000000390 -2637.06015102371 -0.000000000095 -2637.06015102369 0.000000000025 -2637.06015102 16 2.629383971331e+03 -1.060562256594e+04 3.152059487022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237298 IEndB= 237298 NGot= 402653184 MDV= 402504619 LenX= 402504619 LenY= 402432354 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. -1.47454023e-04 1.68060431e+00 -6.39597984e-03 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 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002548784 -0.051374348 -0.003061921 0.002547163 -0.051351394 0.003443895 0.042397406 0.021623323 -0.003024281 -0.042399216 0.021649777 0.002862863 -0.004862453 -0.009713149 0.002399769 0.004864189 -0.009737943 -0.002324991 0.002499701 -0.010989900 0.010231849 -0.002502994 -0.011048515 -0.010182296 -0.001844633 0.003267957 -0.012774190 0.001848742 0.003378619 0.012752585 -0.010910543 -0.014794205 -0.004803444 0.010940323 -0.014756924 0.004911743 0.002604633 0.019570766 0.000627385 -0.002605529 0.019562180 -0.000772199 0.002445211 0.005561366 -0.000051313 -0.002476800 0.005565986 0.000011129 0.004717592 0.037170037 0.002430798 -0.004735040 0.037155812 -0.002704374 -0.024473584 -0.007361828 0.003733326 0.024483933 -0.007372640 -0.003681726 0.003895472 -0.007652087 -0.001295332 -0.003886412 -0.007661277 0.001352398 -0.002756456 0.007237237 -0.005307878 0.002762873 0.007270136 0.005252776 -0.002680479 0.004124722 -0.000085388 0.002675987 0.004100612 0.000082618 0.000824030 0.003015190 -0.000375952 -0.000821626 0.003015631 0.000353496 0.000650589 0.000270676 -0.000297135 -0.000653294 0.000274186 0.000295791 0.051374348 0.013765202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2637.08587359145 -2637.08590022890 -0.000026637455 -2637.08589908164 0.000001147268 -2637.08590069978 -0.000001618146 -2637.08590072660 -0.000000026821 -2637.08590073949 -0.000000012891 -2637.08590074064 -0.000000001150 -2637.08590074061 0.000000000029 -2637.08590074056 0.000000000054 -2637.08590074 9 2.628267569763e+03 -1.051534007311e+04 3.107403891942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237298 IEndB= 237298 NGot= 402653184 MDV= 402504619 LenX= 402504619 LenY= 402432354 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716281 -100.716270 -100.713350 -100.713337 -18.828019 -18.828014 -14.057531 -14.057517 -10.030475 -10.030406 -9.991402 -9.991389 -9.986773 -9.986760 -9.985295 -9.985288 -9.983544 -9.983530 -9.939177 -9.939160 -9.935764 -9.935746 -9.195057 -9.195046 -9.192342 -9.192328 -7.021311 -7.021301 -7.018262 -7.018248 -7.006923 -7.006912 -7.006379 -7.006368 -7.004231 -7.004218 -7.004006 -7.003992 -1.028281 -1.016781 -0.889190 -0.878560 -0.836760 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97485 1.00985 1.09318 0.92461 1.80372 1.78099 1.80253 0.22696 0.22898 0.22771 0.93883 0.64682 0.91644 0.95518 0.54348 0.96766 0.74384 1.22400 0.97485 1.00985 1.09318 0.92461 1.80372 1.78102 1.80250 0.22696 0.22898 0.22771 0.93883 0.64717 0.91609 0.95518 0.54403 0.96713 0.74383 1.22402 0.97463 1.01032 1.08876 0.93029 1.78785 1.79697 1.80267 0.22843 0.22771 0.22786 0.73409 0.85032 0.91649 0.67897 0.84999 0.98205 0.74383 1.22402 0.97463 1.01032 1.08876 0.93029 1.78785 1.79697 1.80268 0.22843 0.22771 0.22786 0.73409 0.85020 0.91660 0.67898 0.84988 0.98218 1.13242 0.85923 0.95387 0.92479 0.95674 1.12730 1.31904 0.17710 0.32813 0.45563 1.13242 0.85923 0.95387 0.92478 0.95667 1.12755 1.31887 0.17704 0.32829 0.45554 1.15911 0.83117 0.81410 0.76286 0.93343 0.98553 1.19478 0.12749 0.20409 0.43945 1.15911 0.83117 0.81409 0.76284 0.93338 0.98667 1.19373 0.12738 0.20552 0.43813 1.17457 0.81389 0.76075 0.55262 0.83709 0.69726 0.96314 0.00681 0.05365 0.20960 1.17457 0.81389 0.76075 0.55257 0.83708 0.69766 0.96274 0.00678 0.05381 0.20937 1.17434 0.81406 0.76568 0.29507 0.85127 0.91369 0.82967 -0.07417 -0.09266 0.21510 1.17434 0.81406 0.76568 0.29501 0.85127 0.91365 0.82972 -0.07422 -0.09238 0.21484 1.17431 0.81393 0.76695 0.27954 0.81342 0.89029 0.87496 -0.11628 -0.01585 0.18202 1.17431 0.81393 0.76695 0.27955 0.81341 0.89001 0.87526 -0.11638 -0.01534 0.18163 1.17427 0.81416 0.74137 0.52856 0.87795 0.94148 0.83051 0.02698 0.18934 0.24261 1.17427 0.81416 0.74137 0.52856 0.87794 0.94129 0.83072 0.02695 0.18935 0.24264 1.17438 0.81398 0.73274 0.73406 0.93420 0.76948 0.86300 0.04037 -0.03938 0.25911 1.17438 0.81398 0.73274 0.73406 0.93421 0.76961 0.86286 0.04031 -0.03898 0.25877 1.17448 0.81403 0.74819 0.64090 0.80301 0.88942 0.84341 -0.05639 -0.04617 0.24881 1.17448 0.81403 0.74819 0.64089 0.80302 0.88922 0.84359 -0.05645 -0.04574 0.24843 1.17432 0.81412 0.74742 0.51883 0.92773 0.89075 0.81317 0.15000 -0.01199 0.22522 1.17432 0.81412 0.74742 0.51883 0.92775 0.89059 0.81331 0.15001 -0.01172 0.22495 0.51250 0.21351 0.51250 0.21354 0.49051 0.19734 0.49050 0.19734 0.50901 0.22358 0.50901 0.22360 0.50625 0.21306 0.50625 0.21306 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 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H -0.009645 -0.009661 -0.055247 -0.055266 -0.234239 -0.234253 -0.452026 -0.452030 -0.069354 -0.069225 0.307948 0.308036 0.336707 0.336663 -0.367232 -0.367245 -0.281947 -0.281941 -0.059683 -0.059658 -0.249571 -0.249589 0.273991 0.273964 0.312158 0.312155 0.267410 0.267397 0.280694 0.280689 0.00000 9.72721295e-04 1.95547688e+00 -6.45099306e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0025 4.9703 -0.0164 4.9704 -181.0660 -157.0246 -151.7994 0.0007 -0.4115 0.0271 -17.7693 6.2721 11.4972 0.0007 -0.4115 0.0271 0.0683 196.0101 -0.4926 0.0968 -2.3761 0.0615 -0.0537 55.8857 -0.2789 10.0791 -16935.8521 -2788.1317 -299.9192 -1.5083 -481.0824 -1.1179 4.7409 -396.6810 4.9815 -3232.0097 -2831.5298 -524.5624 1.6921 -119.3479 -0.4977 0 -2637.0859007 5.223E-9 2.055E-5 -13.2110632,4.6631479,8.5479154,0.0005096,-0.3059438,0.0201418 C01 [X(C14H8Cl4N2O2)] 0.0009727 1.9554769 -0.006451 @ -0.000007414 -0.000003722 -0.000000939 0.000007571 -0.000003809 0.000001753 0.000003332 0.000002527 -0.000005264 -0.000003406 0.000002296 0.000004839 0.000060641 0.000024937 -0.000009238 -0.000060798 0.000024751 0.000009616 -0.000002588 -0.000011522 -0.000015406 0.000002416 -0.000011669 0.000015464 -0.000037984 0.000018891 0.000014544 0.000038309 0.000018836 -0.000014740 0.000012512 0.000017537 0.000011763 -0.000012672 0.000017224 -0.000012185 -0.000062374 -0.000060046 -0.000003568 0.000062555 -0.000060146 0.000004086 0.000015580 -0.000002580 -0.000005931 -0.000015579 -0.000002772 0.000005660 0.000012207 0.000042236 -0.000004380 -0.000012251 0.000041976 0.000004481 -0.000030451 -0.000008050 -0.000002149 0.000030416 -0.000008319 0.000002068 0.000018255 -0.000016012 -0.000005351 -0.000018181 -0.000016149 0.000005659 0.000004266 -0.000003849 0.000005229 -0.000004277 -0.000004272 -0.000005202 -0.000002309 -0.000001370 -0.000002366 0.000002304 -0.000001651 0.000001939 -0.000001312 -0.000002235 -0.000001531 0.000001196 -0.000002492 0.000000930 -0.000002356 0.000004822 -0.000002639 0.000002393 0.000004631 0.000002858 369.9739999999998 AuxInfo=1/0/N:21,22,15,16,19,20,17,18,11,12,13,14,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClClOONNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s5s11;s6s12;s11;s12;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s9;s10;s7;s8;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000256767 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H8Cl4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.9739999999998 0 1 AuxInfo=1/0/N:21,22,15,16,19,20,17,18,11,12,13,14,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClClOONNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s5s11;s6s12;s11;s12;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s9;s10;s7;s8;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25158.inp" -scrdir="/scratch/" chk=000256767-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 000256767 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000076 0.000023 0.005090 0.002250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449757e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2142.5827078442 268 608 268 95 95 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 30 30 30 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 0 369.9739999999998 AuxInfo=1/0/N:21,22,15,16,19,20,17,18,11,12,13,14,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClClOONNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s5s11;s6s12;s11;s12;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s9;s10;s7;s8;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.015264 0.000000 5.575046 11.689269 0.000000 11.689283 5.575037 13.172846 0.000000 3.205253 5.784844 5.993898 8.619738 0.000000 5.784409 3.205296 8.619125 5.993909 3.036149 0.000000 5.048703 6.819538 5.345018 7.966789 2.359881 3.783682 0.000000 6.819087 5.048670 7.966007 5.345013 3.783690 2.359819 2.909693 0.000000 4.673402 5.431128 6.425170 7.363407 1.495789 2.475082 1.477926 2.496102 0.000000 5.430610 4.673442 7.362609 6.425213 2.475032 1.495766 2.496044 1.477925 1.551104 0.000000 4.118031 7.728169 4.074436 9.334875 2.338967 4.664584 1.412476 4.141372 2.359648 3.434204 0.000000 7.727906 4.118043 9.334401 4.074447 4.664890 2.338960 4.141760 1.412441 3.434685 2.359679 5.415258 0.000000 2.787143 7.175324 4.594590 9.650656 1.412167 4.287798 2.284911 4.512097 2.331946 3.385083 1.420491 5.633324 0.000000 7.175117 2.787154 9.650319 4.594593 4.288149 1.412175 4.512488 2.284866 3.385592 2.331980 5.633391 1.420492 5.494607 0.000000 4.675871 9.123216 2.784161 10.431932 3.663316 6.026863 2.563851 5.261063 3.741922 4.723659 1.403816 6.601470 2.462635 6.954776 0.000000 9.123045 4.675882 10.431592 2.784173 6.027282 3.663317 5.261611 2.563836 4.724263 3.741955 6.601644 1.403820 6.954855 2.462639 7.700193 0.000000 1.806670 8.154222 4.104239 10.991707 2.518260 5.425038 3.610101 5.837974 3.698160 4.643878 2.449629 6.954032 1.393916 6.720195 2.869276 8.298717 0.000000 8.154150 1.806671 10.991584 4.104244 5.425514 2.518271 5.838507 3.610054 4.644506 3.698187 6.954290 2.449630 6.720372 1.393910 8.298848 2.869284 7.893776 0.000000 4.101902 9.888111 1.823125 11.681560 4.172070 6.857825 3.770037 6.422462 4.688089 5.671126 2.395993 7.748161 2.771500 7.940906 1.416998 8.927212 2.429014 9.257272 0.000000 9.888045 4.101897 11.681427 1.823137 6.858357 4.172069 6.423132 3.770005 5.671849 4.688116 7.748502 2.395988 7.941132 2.771491 8.927404 1.416997 9.257289 2.429014 10.109097 0.000000 2.804413 9.500074 2.782613 11.964935 3.776062 6.644389 4.207172 6.697630 4.711754 5.676200 2.819030 7.933612 2.427633 7.878141 2.488485 9.221023 1.420407 9.118568 1.406208 10.288830 0.000000 9.500072 2.804407 11.964913 2.782611 6.644961 3.776073 6.698307 4.207133 5.676947 4.711787 7.934003 2.819031 7.878427 2.427629 9.221285 2.488489 9.118661 1.420412 10.288922 1.406205 10.280130 0.000000 5.231764 5.064585 7.151205 7.014781 2.124763 2.593226 2.176624 2.837971 1.106924 2.185851 3.147530 3.407380 3.104210 3.242448 4.477687 4.574728 4.408532 4.318118 5.438937 5.364879 5.451423 5.294730 0.000000 5.063664 5.231560 7.013341 7.150787 2.593087 2.124758 2.837837 2.176621 2.185811 1.106941 3.406517 3.147279 3.241529 3.103969 4.573632 4.477364 4.316960 4.408217 5.363550 5.438541 5.293357 5.451036 3.081945 0.000000 5.963036 7.205712 5.662180 7.722855 3.261671 4.328625 1.018768 3.065006 2.171287 3.094112 2.139365 4.204272 3.200847 4.792385 2.937135 5.119757 4.474219 6.068341 4.277385 6.322624 4.921895 6.753998 2.479557 3.609388 0.000000 7.204923 5.963290 7.721077 5.662169 4.328299 3.261876 3.064183 1.018759 3.093671 2.171314 4.203048 2.139401 4.791417 3.201010 5.118232 2.937095 6.067239 4.474391 6.321050 4.277412 6.752584 4.922008 3.608955 2.479800 3.134990 0.000000 5.767873 9.709008 2.915025 10.440924 4.532943 6.594527 2.924076 5.456096 4.312662 5.205136 2.194152 6.807905 3.465573 7.361049 1.092134 7.764184 3.961249 8.718808 2.191109 9.061176 3.471908 9.510382 4.979397 5.123071 2.957040 5.163468 0.000000 9.708818 5.767884 10.440517 2.915033 6.594916 4.532947 5.456620 2.924090 5.205689 4.312702 6.808049 2.194162 7.361101 3.465581 7.764144 1.092134 8.718647 3.961257 9.060934 2.191107 9.510079 3.471909 5.124059 4.979111 5.165075 2.956899 7.676127 0.000000 2.945353 10.319072 2.919115 13.007236 4.688858 7.560525 5.297309 7.738281 5.740513 6.666233 3.911007 8.959663 3.419419 8.840573 3.474385 10.265875 2.184660 10.049446 2.182689 11.311185 1.092026 11.251593 6.459055 6.218908 6.008759 7.789919 4.368168 10.573760 0.000000 10.319154 2.945343 13.007349 2.919102 7.561158 4.688873 7.739023 5.297269 6.667030 5.740547 8.960152 3.911007 8.840952 3.419416 10.266253 3.474386 10.049641 2.184666 11.311400 2.182686 11.251708 1.092025 6.220361 6.458646 7.791375 6.008878 10.574184 4.368165 12.203561 0.000000 C14H8Cl4N2O2 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 0 369.9739999999998 AuxInfo=1/0/N:21,22,15,16,19,20,17,18,11,12,13,14,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClClOONNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s5s11;s6s12;s11;s12;s1s13;s2s14;s3s15;s4s16;s17s19;s18s20;s9;s10;s7;s8;s15;s16;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4250381 0.0748363 0.0642765 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= 13530 NPrTT= 66912 LenC2= 10374 LenP2D= 31915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.78D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 236 236 236 236 236 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2636.82080358235 -2636.87029783199 -0.049494249642 -2637.04615923126 -0.175861399272 -2637.04893723461 -0.002778003350 -2637.08474430112 -0.035807066506 -2637.08549978925 -0.000755488130 -2637.08564132888 -0.000141539627 -2637.08565901215 -0.000017683275 -2637.08593142140 -0.000272409249 -2637.08593781103 -0.000006389633 -2637.08593603170 0.000001779336 -2637.08593828939 -0.000002257695 -2637.08593834483 -0.000000055434 -2637.08593834668 -0.000000001852 -2637.08593834674 -0.000000000066 -2637.08593834667 0.000000000073 -2637.08593834671 -0.000000000043 -2637.08593835 17 2.628267350200e+03 -1.051533952397e+04 3.107403527578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237730 IEndB= 237730 NGot= 402653184 MDV= 402504187 LenX= 402504187 LenY= 402431922 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652612 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= 660000000 NMat= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.77D-14 1.08D-09 XBig12= 6.44D+02 1.40D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.77D-14 1.08D-09 XBig12= 1.73D+02 2.40D+00. 90 vectors produced by pass 2 Test12= 1.77D-14 1.08D-09 XBig12= 1.10D+00 1.33D-01. 90 vectors produced by pass 3 Test12= 1.77D-14 1.08D-09 XBig12= 1.66D-03 4.66D-03. 87 vectors produced by pass 4 Test12= 1.77D-14 1.08D-09 XBig12= 5.33D-07 5.72D-05. 27 vectors produced by pass 5 Test12= 1.77D-14 1.08D-09 XBig12= 6.69D-11 6.44D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.08D-09 XBig12= 1.66D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.17D-15 Solved reduced A of dimension 477 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.733 0.008 232.960 21.700 -0.010 87.966 545.643 0.021 486.875 54.308 -0.029 136.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3375.100S 2018-02-23T18:27:04.000+01:00 -100.71628 -100.71627 -100.71335 -100.71334 -18.82802 -18.82802 -14.05754 -14.05752 -10.03048 -10.03041 -9.99141 -9.99140 -9.98677 -9.98676 -9.98531 -9.98530 -9.98355 -9.98353 -9.93918 -9.93916 -9.93577 -9.93575 -9.19506 -9.19505 -9.19234 -9.19233 -7.02131 -7.02130 -7.01826 -7.01825 -7.00692 -7.00691 -7.00638 -7.00637 -7.00423 -7.00422 -7.00401 -7.00399 -1.02828 -1.01678 -0.88919 -0.87856 -0.83676 -0.83283 -0.80024 -0.79988 -0.77368 -0.76133 -0.72460 -0.69666 -0.69196 -0.68491 -0.65285 -0.60434 -0.60278 -0.59843 -0.57378 -0.56341 -0.52042 -0.51395 -0.49500 -0.48978 -0.48275 -0.47155 -0.45368 -0.44945 -0.43877 -0.42946 -0.41905 -0.41739 -0.40570 -0.39819 -0.38439 -0.37552 -0.37265 -0.37159 -0.36880 -0.33878 -0.33795 -0.33361 -0.33182 -0.32662 -0.31986 -0.30396 -0.30351 -0.28277 -0.28271 -0.27609 -0.27600 -0.26371 -0.25991 -0.22799 -0.22676 -0.20264 -0.18969 -0.05964 -0.05919 -0.05271 -0.05120 -0.04512 -0.04463 -0.01677 -0.00804 0.01171 0.01389 0.03424 0.04904 0.07335 0.08191 0.08195 0.08610 0.09598 0.10671 0.11511 0.12674 0.13529 0.14188 0.14297 0.15462 0.16843 0.17872 0.18464 0.18551 0.19518 0.21138 0.22023 0.23113 0.24910 0.25128 0.25165 0.26644 0.27538 0.28011 0.28992 0.29723 0.30850 0.31265 0.31343 0.31926 0.32584 0.32683 0.32943 0.33487 0.34437 0.34576 0.35115 0.36804 0.37367 0.37408 0.37518 0.37990 0.38371 0.38787 0.38931 0.39329 0.40037 0.40219 0.40987 0.42589 0.44027 0.44079 0.46836 0.47512 0.48043 0.48961 0.49911 0.50628 0.51611 0.51751 0.52581 0.55655 0.57384 0.57973 0.58811 0.60031 0.62444 0.62608 0.62855 0.64357 0.64602 0.65311 0.66810 0.67620 0.67687 0.69370 0.69516 0.71624 0.72891 0.73057 0.75376 0.76529 0.77408 0.78024 0.79965 0.80612 0.80632 0.82019 0.85636 0.86753 0.87602 0.87614 0.89934 0.91475 0.92705 0.93204 0.95391 0.95617 0.96896 0.97690 0.99107 1.01269 1.01685 1.07260 1.08737 1.09963 1.13048 1.14185 1.15860 1.17307 1.17368 1.23539 1.25944 1.26287 1.31281 1.34569 1.36753 1.47200 1.51254 1.75051 1.77535 5.86087 5.86090 5.87063 5.87068 5.88979 5.89029 5.89859 5.89874 5.90215 5.90234 5.90786 5.90806 8.76006 8.78029 8.85349 8.85571 22.21878 22.23865 22.43841 22.49052 22.49090 22.54032 22.54063 22.55398 22.62171 22.62198 22.65487 22.66267 22.74956 22.75358 31.49095 31.49958 41.52621 41.53681 217.65400 217.67726 217.76538 217.76771 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 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H -0.009661 -0.009676 -0.055249 -0.055269 -0.234178 -0.234197 -0.451921 -0.451929 -0.069364 -0.069212 0.307850 0.307927 0.336655 0.336609 -0.367213 -0.367226 -0.281930 -0.281918 -0.059698 -0.059667 -0.249601 -0.249622 0.273999 0.273966 0.312166 0.312164 0.267405 0.267393 0.280702 0.280699 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 22 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C -0.009661 -0.009676 -0.055249 -0.055269 -0.234178 -0.234197 -0.139755 -0.139765 0.204635 0.204754 0.307850 0.307927 0.336655 0.336609 -0.099809 -0.099833 -0.281930 -0.281918 -0.059698 -0.059667 0.031100 0.031076 0.00000 -9.43412119e-04 -1.95544898e+00 1.14664777e-03 3.33732776e+02 7.58682396e-03 2.32959561e+02 2.16998247e+01 -9.65754621e-03 8.79657982e+01 -4.8343 -2.2379 -0.7597 0.0017 0.0018 0.0023 6.1295 16.7661 32.3775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7548 16.7613 32.3775 43.4985 98.0890 122.2953 127.8033 151.8308 153.5692 168.7847 177.6946 206.5582 217.3055 229.7796 257.7905 259.6563 311.8731 316.5738 346.5044 373.2729 375.2540 389.1468 395.8126 420.5131 445.0667 487.8740 503.0870 503.5529 538.3114 558.3592 558.5267 605.6439 615.3571 705.9518 706.7268 708.2068 712.9647 750.2205 768.8677 819.8681 822.3369 825.2456 825.3055 835.7542 835.9525 903.0630 921.7612 943.6614 958.8951 997.5487 1021.4503 1068.1077 1068.8987 1121.4090 1124.1994 1129.6985 1197.1550 1198.2502 1252.7532 1255.8074 1258.9049 1261.8970 1284.7014 1338.2447 1346.9840 1364.0503 1383.9319 1387.0852 1436.5217 1436.7999 1471.8318 1477.5385 1600.8639 1602.1523 1619.0007 1621.1606 3007.1496 3021.2914 3182.5255 3182.5442 3190.2811 3190.2923 3591.1581 3591.4750 8.5067 15.0358 16.5889 11.0967 10.6835 13.1599 6.4420 8.6925 15.4250 6.0403 14.0514 1.8807 9.8194 9.0804 2.8813 4.8478 5.8036 9.2797 17.5660 8.2223 13.2587 8.8146 11.3804 4.6575 1.3232 5.2790 5.3599 5.3572 5.9232 4.3354 4.3306 6.6376 6.5155 6.5868 5.7329 7.0241 9.5374 6.7310 6.2994 6.7765 5.9989 1.3979 1.3959 1.4411 1.4325 9.5749 6.7176 5.5384 5.6287 4.0548 2.7349 2.1274 2.0838 2.8425 2.9677 3.2221 1.4918 1.4832 1.5213 1.9651 1.4256 2.1288 1.6601 1.7080 1.7140 1.4590 6.2510 6.3154 2.9251 2.8916 6.2486 6.8257 7.8881 7.8107 9.7909 9.8804 1.0868 1.0911 1.0937 1.0937 1.0931 1.0931 1.0794 1.0792 0.0002 0.0025 0.0102 0.0124 0.0606 0.1160 0.0620 0.1181 0.2143 0.1014 0.2614 0.0473 0.2732 0.2825 0.1128 0.1926 0.3326 0.5479 1.2426 0.6750 1.1000 0.7865 1.0505 0.4852 0.1544 0.7403 0.7993 0.8003 1.0113 0.7964 0.7960 1.4345 1.4536 1.9341 1.6870 2.0757 2.8564 2.2321 2.1941 2.6837 2.3901 0.5609 0.5602 0.5931 0.5898 4.6007 3.3628 2.9058 3.0493 2.3773 1.6812 1.4300 1.4027 2.1061 2.2098 2.4228 1.2597 1.2547 1.4067 1.8259 1.3311 1.9973 1.6143 1.8023 1.8323 1.5994 7.0538 7.1591 3.5564 3.5170 7.9753 8.7796 11.9106 11.8126 15.1205 15.2994 5.7906 5.8680 6.5264 6.5265 6.5547 6.5548 8.2014 8.2014 4.4488 0.2828 0.0532 0.0015 1.8769 0.0203 25.2150 9.1195 0.6074 0.3638 2.5947 167.5891 0.1708 0.2166 140.3647 0.3352 10.3634 0.0005 5.1876 7.2058 0.0046 10.2224 7.3540 70.8929 60.1037 22.9474 1.4091 0.0067 1.0692 1.7061 26.6929 5.2330 17.1955 44.6389 0.2197 29.9224 64.8279 30.4416 4.5777 11.1651 31.4854 6.1472 39.7651 5.2138 72.2728 54.1097 10.2896 175.7442 51.8523 3.2228 191.5541 1.2796 1.1758 1.6644 113.2405 1.4778 59.5398 1.9697 0.4892 137.9694 8.8225 0.0438 397.4291 31.8851 120.4303 7.5720 137.4291 0.0696 0.8310 61.1789 461.2008 0.0227 86.2702 85.5185 112.7900 56.4428 0.3279 107.0533 1.3712 0.1450 3.6893 1.9845 44.5766 49.5789 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 0.00 0.08 -0.01 0.00 0.08 -0.03 0.01 0.19 -0.02 -0.01 0.19 0.03 -0.02 -0.18 0.03 0.02 -0.18 0.03 -0.01 -0.24 0.03 0.01 -0.24 0.03 -0.02 -0.22 0.03 0.02 -0.22 0.02 -0.01 -0.11 0.02 0.01 -0.11 0.01 -0.01 -0.08 0.01 0.01 -0.08 0.01 -0.01 -0.04 0.01 0.01 -0.04 -0.01 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 0.08 -0.01 0.00 0.08 -0.02 0.00 0.12 -0.02 0.00 0.12 0.04 -0.04 -0.21 0.04 0.04 -0.21 0.11 -0.09 -0.39 0.11 0.09 -0.39 0.01 -0.01 -0.06 0.01 0.01 -0.06 -0.03 0.01 0.21 -0.03 -0.01 0.21 0.19 0.03 0.23 -0.19 0.03 -0.23 -0.05 0.15 -0.16 0.05 0.15 0.16 0.09 -0.13 0.14 -0.09 -0.13 -0.14 -0.03 -0.15 0.01 0.03 -0.15 -0.01 0.03 -0.19 0.03 -0.03 -0.19 -0.03 -0.01 -0.07 -0.01 0.01 -0.07 0.01 0.06 -0.06 0.07 -0.06 -0.06 -0.07 -0.04 -0.01 -0.08 0.04 -0.01 0.08 0.10 0.02 0.10 -0.10 0.02 -0.10 -0.01 0.07 -0.06 0.01 0.07 0.06 0.07 0.08 0.03 -0.07 0.08 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