Gaussian 09 GINC-KIMIK2033 CBGUSER 000230838 EM64L-G09RevD.01 14-Dec-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 408.4089609999998 0 1 AuxInfo=1/0/N:19,20,12,13,18,16,17,15,14,11,5,3,4,2,1,9,10,8,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,19.4,20.1/rA:30ClClClClClS1P4OOOC3CCC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s8;s9;s10;s1s11;s2s11;s3s15;s4s14;s5s16s17;s12;s13;s12;s12;s13;s13;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7630.inp" -scrdir="/scratch/" chk=000230838.chk nprocshared=4 mem=7GB #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 000230838 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 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 12 13 13 13 14 15 16 17 19 19 19 20 20 20 14 15 16 17 18 7 8 9 10 11 12 13 14 15 19 21 22 20 23 24 17 16 18 18 25 26 27 28 29 30 1.7011 1.6978 1.7032 1.702 1.7016 1.8957 1.6935 1.6257 1.6265 1.3703 1.4745 1.472 1.4108 1.4097 1.5146 1.1079 1.1074 1.5155 1.1062 1.1075 1.4006 1.4023 1.4014 1.4024 1.0962 1.0991 1.1004 1.0961 1.0991 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 9 7 7 7 8 8 14 9 9 9 19 19 21 10 10 10 20 20 23 1 1 11 2 2 11 3 3 15 4 4 14 5 5 16 12 12 12 25 25 26 13 13 13 28 28 29 7 7 7 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 9 10 9 10 10 11 12 13 14 15 15 19 21 22 21 22 22 20 23 24 23 24 24 11 17 17 11 16 16 15 18 18 14 18 18 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 115.766 119.7686 119.2229 97.2491 99.0719 101.6933 118.0983 116.0251 117.4249 118.1241 121.4354 120.001 102.4176 109.023 109.0396 112.3073 112.3935 111.2211 102.2265 108.0646 110.501 112.3488 112.1967 111.0874 120.445 119.733 119.7948 121.06 119.5039 119.4108 119.6674 119.776 120.555 119.9101 119.8831 120.2061 120.0798 120.0387 119.8773 111.4894 111.3811 111.0835 108.1769 108.094 106.4065 111.5159 111.4488 110.9141 108.2176 108.0734 106.4648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 10 6 8 10 6 8 9 7 7 7 7 7 7 7 7 8 8 15 15 8 8 14 14 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 1 1 11 11 2 2 11 11 3 3 15 15 4 4 14 14 7 7 7 7 7 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 11 11 11 12 12 12 13 13 13 14 15 19 21 22 20 23 24 1 17 1 17 2 16 2 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 18 4 18 3 18 3 18 5 17 5 17 5 16 5 16 -36.0745 -164.183 92.6845 -53.2737 72.0063 172.8797 -30.1974 -156.619 103.9687 103.4293 -84.181 -177.3656 -58.2198 63.3823 170.5903 -70.7296 51.0053 -1.3495 176.746 -173.8521 4.2434 1.5444 -176.618 173.7933 -4.3691 178.404 -60.6538 57.7727 61.5903 -177.4675 -59.041 -64.7237 56.2185 174.6451 171.159 -67.7812 50.6518 55.5555 176.6153 -64.9517 -70.4524 50.6074 169.0404 -2.8985 176.7812 178.9923 -1.3279 2.9546 -176.5869 -178.8541 1.6044 1.0154 -178.2423 -179.4436 1.2986 -1.0162 178.2418 179.3039 -1.438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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= 14196 NPrTT= 66146 LenC2= 11285 LenP2D= 32156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.55D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00177 0.00260 0.00303 0.00377 0.00567 0.01140 0.01273 0.01872 0.01939 0.02032 0.02070 0.02158 0.02198 0.02529 0.02884 0.03990 0.05423 0.05647 0.05675 0.05751 0.05870 0.06053 0.06340 0.07012 0.10129 0.10827 0.11362 0.12132 0.12224 0.13607 0.14320 0.14776 0.15530 0.15694 0.16044 0.16113 0.16396 0.16745 0.18763 0.19200 0.20767 0.22343 0.22989 0.23748 0.24174 0.24599 0.25017 0.25066 0.25439 0.26369 0.26795 0.27777 0.29544 0.30070 0.31230 0.31935 0.32715 0.32825 0.33053 0.33277 0.33548 0.33707 0.33807 0.33939 0.34089 0.34254 0.34361 0.35558 0.35616 0.35871 0.36155 0.37673 0.38273 0.39934 0.41204 0.42142 0.43353 0.46307 0.49079 0.52837 0.55162 0.61713 0.72206 RFO step: Lambda=-3.64703859D-08. 1 2 3 0.00121488 0.00000103 0.00000000 0.00000081 0.00000003 0.00000003 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 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 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 3.39633 3.38739 3.39559 3.39620 3.39486 3.89070 3.38164 3.25330 3.23241 2.62811 2.82945 2.83756 2.68024 2.68267 2.88208 2.08651 2.09182 2.88040 2.08866 2.09190 2.66766 2.66819 2.67473 2.67471 2.08944 2.08466 2.08428 2.08945 2.08384 2.08377 2.03094 2.05292 2.12215 1.78536 1.68380 1.72000 2.13821 2.09925 2.05382 2.08744 2.11918 2.07342 1.85150 1.88329 1.90050 1.95559 1.96042 1.90950 1.84247 1.89108 1.89664 1.95895 1.95665 1.91475 2.07025 2.10321 2.10968 2.06904 2.10886 2.10519 2.09363 2.09472 2.09484 2.09570 2.09636 2.09112 2.09586 2.09522 2.09209 1.91050 1.93805 1.93324 1.89299 1.89135 1.89665 1.91326 1.93309 1.93144 1.89505 1.89465 1.89551 -0.15164 -2.41386 2.11972 -0.63507 1.61343 -2.94893 -1.04821 3.02758 1.22085 1.82329 -1.40454 2.85783 -1.32669 0.74431 3.08815 -1.09331 0.98624 -0.07088 3.06048 -3.12850 0.00286 0.06395 -3.06317 3.11998 -0.00714 3.11071 -1.08293 1.02619 1.05970 -3.13394 -1.02482 -1.09802 0.99152 3.10064 3.13612 -1.05630 1.04688 1.07944 -3.11298 -1.00980 -1.08492 1.00584 3.10903 -0.00721 3.13569 -3.13838 0.00452 0.01555 -3.12276 -3.14084 0.00403 0.00322 -3.13486 3.14152 0.00345 -0.00286 3.13522 3.13743 -0.00768 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00007 0.00006 -0.00009 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00015 -0.00019 0.00006 0.00010 -0.00011 0.00000 0.00005 0.00001 0.00015 0.00006 -0.00011 0.00005 0.00002 0.00003 0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00005 0.00005 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00032 0.00038 0.00040 0.00037 0.00052 0.00042 -0.00024 -0.00038 -0.00046 0.00003 -0.00002 -0.00009 -0.00008 -0.00005 -0.00030 -0.00030 -0.00031 -0.00017 -0.00017 -0.00012 -0.00011 0.00006 0.00012 0.00002 0.00007 0.00020 0.00019 0.00021 0.00017 0.00015 0.00018 0.00020 0.00018 0.00020 0.00012 0.00014 0.00014 0.00017 0.00019 0.00019 0.00016 0.00019 0.00019 0.00009 0.00005 0.00009 0.00004 0.00005 0.00010 -0.00001 0.00004 -0.00005 -0.00006 -0.00010 -0.00011 0.00001 0.00003 0.00006 0.00007 -0.00003 -0.00012 0.00005 0.00005 0.00007 0.00001 0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00008 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00013 -0.00003 0.00003 -0.00007 -0.00013 0.00004 0.00005 0.00005 0.00001 0.00010 -0.00014 0.00003 0.00000 0.00008 0.00003 -0.00008 -0.00004 0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00004 -0.00007 0.00004 0.00000 0.00001 -0.00010 -0.00009 -0.00009 0.00036 0.00045 0.00031 -0.00031 -0.00039 -0.00030 -0.00055 -0.00068 0.00122 0.00118 0.00125 -0.00038 -0.00042 -0.00038 -0.00010 -0.00008 0.00004 0.00005 0.00010 0.00007 -0.00003 -0.00005 0.00040 0.00035 0.00037 0.00034 0.00029 0.00031 0.00042 0.00037 0.00038 -0.00027 -0.00021 -0.00022 -0.00023 -0.00017 -0.00017 -0.00025 -0.00019 -0.00020 -0.00006 0.00009 -0.00008 0.00007 0.00007 -0.00009 0.00009 -0.00007 -0.00014 0.00003 0.00002 0.00019 0.00012 -0.00004 -0.00002 -0.00019 -0.00004 -0.00013 0.00006 0.00003 0.00008 0.00000 0.00003 0.00003 0.00010 0.00002 -0.00009 -0.00006 -0.00002 -0.00004 0.00007 0.00000 -0.00001 0.00005 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00028 -0.00022 0.00009 0.00003 -0.00024 0.00004 0.00010 0.00006 0.00015 0.00016 -0.00025 0.00008 0.00002 0.00011 0.00003 -0.00009 -0.00008 0.00002 -0.00005 -0.00006 0.00009 0.00002 -0.00001 0.00001 -0.00001 0.00008 -0.00006 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00007 0.00007 -0.00002 0.00002 0.00022 0.00029 0.00031 0.00073 0.00097 0.00074 -0.00056 -0.00077 -0.00076 -0.00053 -0.00070 0.00113 0.00109 0.00120 -0.00069 -0.00072 -0.00069 -0.00027 -0.00025 -0.00008 -0.00006 0.00016 0.00019 -0.00001 0.00002 0.00061 0.00054 0.00058 0.00051 0.00045 0.00048 0.00062 0.00055 0.00059 -0.00016 -0.00007 -0.00008 -0.00006 0.00002 0.00001 -0.00009 0.00000 -0.00001 0.00003 0.00013 0.00001 0.00011 0.00011 0.00001 0.00008 -0.00002 -0.00019 -0.00003 -0.00008 0.00007 0.00014 -0.00002 0.00004 -0.00012 3.39630 3.38725 3.39566 3.39623 3.39494 3.89070 3.38167 3.25332 3.23251 2.62814 2.82936 2.83750 2.68022 2.68263 2.88215 2.08651 2.09181 2.88046 2.08864 2.09192 2.66766 2.66818 2.67473 2.67468 2.08946 2.08467 2.08428 2.08945 2.08382 2.08380 2.03122 2.05270 2.12224 1.78539 1.68356 1.72004 2.13831 2.09931 2.05398 2.08760 2.11893 2.07350 1.85152 1.88340 1.90053 1.95549 1.96033 1.90952 1.84242 1.89102 1.89672 1.95897 1.95664 1.91476 2.07023 2.10329 2.10962 2.06910 2.10886 2.10514 2.09362 2.09473 2.09484 2.09567 2.09637 2.09114 2.09586 2.09522 2.09210 1.91048 1.93801 1.93329 1.89297 1.89136 1.89667 1.91323 1.93311 1.93138 1.89513 1.89464 1.89553 -0.15142 -2.41357 2.12003 -0.63434 1.61441 -2.94819 -1.04877 3.02681 1.22009 1.82276 -1.40524 2.85897 -1.32560 0.74551 3.08747 -1.09402 0.98555 -0.07115 3.06023 -3.12859 0.00280 0.06411 -3.06299 3.11997 -0.00712 3.11132 -1.08239 1.02677 1.06022 -3.13349 -1.02433 -1.09741 0.99207 3.10123 3.13596 -1.05637 1.04680 1.07937 -3.11296 -1.00979 -1.08501 1.00584 3.10902 -0.00718 3.13582 -3.13837 0.00463 0.01567 -3.12275 -3.14076 0.00401 0.00302 -3.13490 3.14144 0.00352 -0.00272 3.13520 3.13747 -0.00780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.004905 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.993462e-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 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 12 13 13 13 14 15 16 17 19 19 19 20 20 20 14 15 16 17 18 7 8 9 10 11 12 13 14 15 19 21 22 20 23 24 17 16 18 18 25 26 27 28 29 30 1.7973 1.7925 1.7969 1.7972 1.7965 2.0589 1.7895 1.7216 1.7105 1.3907 1.4973 1.5016 1.4183 1.4196 1.5251 1.1041 1.1069 1.5242 1.1053 1.107 1.4117 1.4119 1.4154 1.4154 1.1057 1.1032 1.103 1.1057 1.1027 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 9 7 7 7 8 8 14 9 9 9 19 19 21 10 10 10 20 20 23 1 1 11 2 2 11 3 3 15 4 4 14 5 5 16 12 12 12 25 25 26 13 13 13 28 28 29 7 7 7 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 9 10 9 10 10 11 12 13 14 15 15 19 21 22 21 22 22 20 23 24 23 24 24 11 17 17 11 16 16 15 18 18 14 18 18 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 116.3642 117.6238 121.5903 102.2935 96.4745 98.5489 122.5104 120.2783 117.6753 119.6013 121.4203 118.798 106.0832 107.9048 108.8904 112.0468 112.3236 109.4061 105.5656 108.351 108.6693 112.2393 112.1079 109.7068 118.6164 120.5053 120.8756 118.5475 120.829 120.6182 119.956 120.0184 120.0253 120.0746 120.1127 119.8126 120.0842 120.0474 119.8681 109.4635 111.0421 110.7666 108.4604 108.3666 108.67 109.6215 110.7582 110.6636 108.5785 108.5556 108.6047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 10 6 8 10 6 8 9 7 7 7 7 7 7 7 7 8 8 15 15 8 8 14 14 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 1 1 11 11 2 2 11 11 3 3 15 15 4 4 14 7 7 7 7 7 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 11 11 11 12 12 12 13 13 13 14 15 19 21 22 20 23 24 1 17 1 17 2 16 2 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 18 4 18 3 18 3 18 5 17 5 17 5 16 5 -8.6884 -138.3043 121.4512 -36.3869 92.4429 -168.9613 -60.0578 173.4676 69.9495 104.4666 -80.4744 163.7418 -76.0138 42.6459 176.9382 -62.6418 56.5073 -4.0612 175.3525 -179.25 0.1638 3.6643 -175.5068 178.7619 -0.4091 178.2305 -62.0475 58.7963 60.7166 -179.5614 -58.7176 -62.912 56.81 177.6538 179.6862 -60.5217 59.9818 61.8472 -178.3607 -57.8572 -62.1614 57.6307 178.1342 -0.4132 179.6616 -179.8159 0.259 0.891 -178.9209 -179.957 0.2312 0.1842 -179.6144 179.996 0.1974 -0.1638 179.6348 179.7613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 408.4089609999998 AuxInfo=1/0/N:19,20,12,13,18,16,17,15,14,11,5,3,4,2,1,9,10,8,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,19.4,20.1/rA:30ClClClClClS1P4OOOC3CCC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s8;s9;s10;s1s11;s2s11;s3s15;s4s14;s5s16s17;s12;s13;s12;s12;s13;s13;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.399729 0.000000 6.206785 3.082429 0.000000 3.093836 6.209706 5.371717 0.000000 5.370073 5.363954 3.100187 3.102338 0.000000 3.984997 4.675759 6.250298 5.766175 6.687972 0.000000 3.880229 3.622731 5.947674 6.117482 6.895647 1.895683 0.000000 2.930209 3.014073 5.113362 5.072865 5.876987 3.041786 1.693471 0.000000 4.335489 4.800616 7.357620 7.075186 8.229405 3.049031 1.625669 2.491068 0.000000 5.259717 2.894834 5.668373 7.172561 7.325417 3.041323 1.626483 2.526239 2.521911 0.000000 2.704825 2.709179 3.995249 3.998920 4.508709 3.323209 2.632737 1.370263 3.779514 3.310321 0.000000 3.793331 5.864506 8.120666 6.796735 8.483466 3.490627 2.630678 3.063391 1.474509 3.905433 4.222263 0.000000 6.409398 3.742182 6.257785 8.139577 8.076220 3.337689 2.649062 3.889347 3.490418 1.471966 4.491348 4.862812 0.000000 1.701097 4.010933 4.508377 2.689934 3.994455 3.747065 3.559247 2.385452 4.537507 4.575751 1.410771 4.545628 5.691426 0.000000 4.008468 1.697802 2.689186 4.514909 3.998320 4.087223 3.426673 2.424853 4.736703 3.486826 1.409742 5.443846 4.481320 2.442649 0.000000 4.504531 2.682194 1.703179 3.991594 2.692543 4.971792 4.684824 3.691046 6.051745 4.800803 2.428070 6.634198 5.630484 2.805337 1.402333 0.000000 2.686740 4.508729 3.991955 1.702012 2.692857 4.701172 4.783860 3.667085 5.898969 5.637920 2.432176 5.925079 6.629856 1.400570 2.813052 2.426680 0.000000 3.990904 3.988438 2.689865 2.691125 1.701615 5.231411 5.244539 4.175421 6.543345 5.729726 2.807321 6.839876 6.600246 2.429983 2.434862 1.401396 1.402427 0.000000 5.062365 6.897167 9.371132 8.133984 9.863295 4.885517 3.867375 4.266251 2.329944 4.806985 5.527961 1.514594 5.695605 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0.000000 7.356369 2.899058 5.190796 8.516945 7.676153 4.922448 4.121752 4.674291 5.144538 2.640435 4.882130 6.544993 2.173195 6.216112 4.233093 5.146489 6.862521 6.402642 7.382884 1.099075 6.796147 6.883133 3.106306 2.494447 8.434089 7.363167 7.245352 1.778390 0.000000 7.652623 3.732118 6.540558 9.345040 8.913147 5.317413 4.094354 4.775730 4.557831 2.486027 5.423988 6.030303 2.167890 6.802481 5.100368 6.263540 7.705362 7.473411 6.535316 1.100890 6.434339 6.511232 2.576449 3.097354 7.626640 6.387262 6.266939 1.778240 1.762327 0.000000 0.2690930 0.1520349 0.1086011 -88.07143 -76.52380 -18.82268 -18.80579 -18.80397 -10.01039 -9.99773 -9.99670 -9.99654 -9.99497 -9.99469 -9.96920 -9.96545 -9.89517 -9.89416 -9.21808 -9.21636 -9.21576 -9.21560 -9.21196 -7.67750 -7.04389 -7.04219 -7.04156 -7.04140 -7.03791 -7.02982 -7.02889 -7.02816 -7.02757 -7.02744 -7.02699 -7.02641 -7.02625 -7.02387 -7.02228 -6.50117 -5.70217 -5.68996 -5.68958 -4.71720 -4.71651 -4.71618 -1.04254 -0.99298 -0.97202 -0.90220 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-0.01548 0.00477 -0.00216 -0.00169 0.00141 0.00159 0.00061 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22403 0.97467 1.00921 1.09505 0.91555 1.80020 1.78664 1.80187 0.22669 0.22794 0.22722 0.90045 0.72687 0.91434 0.83200 0.57164 0.92495 0.74383 1.22401 0.97484 1.00899 1.09757 0.91314 1.79960 1.78780 1.80122 0.22654 0.22783 0.22727 0.89544 0.74194 0.90599 0.78782 0.59188 0.91448 0.74383 1.22402 0.97469 1.00928 1.09507 0.91293 1.79977 1.78689 1.80209 0.22688 0.22797 0.22729 0.89399 0.72955 0.91619 0.81708 0.57588 0.93574 0.74383 1.22402 0.97469 1.00928 1.09528 0.91291 1.79823 1.78856 1.80196 0.22699 0.22781 0.22728 0.87450 0.75099 0.91479 0.78793 0.60532 0.93224 0.74383 1.22402 0.97470 1.00928 1.09574 0.91122 1.78319 1.80454 1.80098 0.22832 0.22639 0.22736 0.68188 0.95592 0.90238 0.50893 0.89662 0.91309 0.74109 1.22729 0.97792 1.00883 1.07645 0.91852 1.80339 1.80250 1.79122 0.21026 0.21036 0.21209 0.75997 0.75013 0.61419 0.82909 0.78999 0.41855 0.74225 1.22730 0.95400 1.02546 1.02671 0.36829 1.82957 1.83111 1.83318 0.16553 0.16465 0.16202 0.55595 0.58131 0.64400 0.43041 0.36636 0.31076 1.13227 0.85943 0.93120 0.93469 0.99165 1.33326 1.14407 0.21642 0.49598 0.42553 1.13236 0.85937 0.93643 0.95244 1.16685 1.03513 1.24130 0.41950 0.26335 0.43732 1.13237 0.85935 0.93762 0.95121 1.27190 1.03142 1.13858 0.46782 0.29193 0.36615 1.17430 0.81397 0.76405 0.20413 0.78180 0.93243 0.85926 -0.04324 -0.35319 0.16820 1.17443 0.81420 0.75052 0.60769 0.96189 0.65700 0.96145 0.11721 0.02355 0.14454 1.17444 0.81423 0.75161 0.60118 0.92923 0.85152 0.79698 0.16227 0.04632 0.09310 1.17426 0.81389 0.74028 0.66762 0.91142 0.84098 0.87634 0.07458 0.00774 0.24181 1.17425 0.81390 0.73994 0.65844 0.90261 0.85541 0.87549 0.10277 0.03070 0.23706 1.17426 0.81390 0.73957 0.61281 0.90939 0.84059 0.87958 -0.04760 -0.07341 0.22852 1.17425 0.81391 0.73980 0.61218 0.90200 0.85042 0.87892 -0.03272 -0.06836 0.22650 1.17425 0.81391 0.73688 0.64638 0.82037 0.93581 0.87482 -0.03187 -0.03713 0.21797 1.17420 0.81434 0.72769 0.67283 0.88444 0.93193 0.91367 0.14652 0.21252 0.19176 1.17420 0.81435 0.72753 0.67454 0.93814 0.86313 0.92908 0.22314 0.11030 0.21299 0.51099 0.24861 0.51174 0.25886 0.51481 0.25570 0.51021 0.24981 0.51075 0.27715 0.51016 0.25675 0.50878 0.25119 0.51096 0.27488 0.51042 0.25676 0.50806 0.25064 2.1038 0.2497 -0.1026 2.1211 -158.6269 -155.9467 -168.3465 -0.7094 -1.7449 -7.4643 2.3465 5.0267 -7.3731 -0.7094 -1.7449 -7.4643 127.2083 14.9605 44.4129 68.3374 -3.5725 7.2272 28.8664 8.8134 10.0371 -21.7370 -7308.4182 -3752.7971 -912.6938 -36.3161 -45.1325 3.5880 140.5934 -26.3182 168.9823 -1756.5046 -1384.9139 -787.4697 -8.4648 -15.0209 12.2608 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 0 408.4089609999998 AuxInfo=1/0/N:19,20,12,13,18,16,17,15,14,11,5,3,4,2,1,9,10,8,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,19.4,20.1/rA:30ClClClClClS1P4OOOC3CCC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s8;s9;s10;s1s11;s2s11;s3s15;s4s14;s5s16s17;s12;s13;s12;s12;s13;s13;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525402 0.000000 6.416071 3.227950 0.000000 3.224634 6.416083 5.566544 0.000000 5.569791 5.570750 3.214870 3.216580 0.000000 4.663291 4.189421 6.040992 6.392022 6.938136 0.000000 4.013419 3.614848 6.169881 6.416514 7.217582 2.058872 0.000000 2.990487 3.027453 5.232730 5.209194 6.027822 3.273142 1.789488 0.000000 4.099005 5.187839 7.738564 7.051327 8.439826 3.238774 1.721570 2.734587 0.000000 5.398347 3.359862 6.452141 7.721358 8.110909 3.294615 1.710517 2.611216 2.600995 0.000000 2.771920 2.767777 4.112715 4.114547 4.639703 3.523095 2.794915 1.390738 3.947314 3.714320 0.000000 3.828213 6.292183 8.470112 6.832058 8.672073 3.602013 2.793739 3.617617 1.497280 4.035306 4.557083 0.000000 6.668149 4.524994 7.631720 9.079873 9.445946 3.830328 2.750725 4.054471 3.195376 1.501572 5.144407 4.528662 0.000000 1.797263 4.086060 4.618986 2.786652 4.102263 4.194898 3.748241 2.427856 4.547703 4.949374 1.418322 4.734316 6.340881 0.000000 4.091593 1.792528 2.784966 4.623976 4.104459 3.964760 3.564230 2.451100 5.015281 4.075541 1.419607 5.781967 5.440515 2.442699 0.000000 4.619251 2.793000 1.796871 4.107522 2.789254 4.905566 4.864038 3.736477 6.290644 5.468868 2.459800 6.890878 6.794925 2.822119 1.411943 0.000000 2.792621 4.619018 4.106335 1.797190 2.788738 5.098267 5.003305 3.722652 5.925311 6.151038 2.461582 6.038455 7.538862 1.411663 2.826799 2.449913 0.000000 4.108045 4.108206 2.788697 2.790273 1.796483 5.404532 5.463044 4.231631 6.676752 6.368033 2.843222 7.001701 7.734591 2.445989 2.448869 1.415405 1.415393 0.000000 5.050835 7.574370 9.925794 8.152870 10.147331 4.932790 4.038922 4.905635 2.415183 4.910021 5.969702 1.525131 5.086203 6.145060 7.200050 8.355815 7.465021 8.473166 0.000000 7.778830 4.807906 7.997249 10.080676 10.159885 5.181275 4.026195 4.958692 4.498782 2.409642 6.002715 5.911571 1.524243 7.308478 6.073655 7.403202 8.449660 8.491406 6.358910 0.000000 2.879507 6.302229 8.195458 5.961340 8.061334 3.990238 3.142427 3.408990 2.116003 4.515303 4.170206 1.104134 5.278915 4.065861 5.515845 6.511438 5.337379 6.438268 2.193018 6.597201 0.000000 4.152655 6.375566 8.388433 6.848218 8.568571 3.015612 2.904312 3.991347 2.130814 4.304077 4.731797 1.106942 4.673843 4.884507 5.846862 6.870100 6.072896 6.968687 2.198603 6.158907 1.804612 0.000000 6.690400 5.424759 8.499103 9.365615 10.067601 4.166348 2.987554 4.381050 2.798631 2.126355 5.603148 4.016929 1.105274 6.659410 6.129089 7.505410 7.947206 8.316633 4.285184 2.195493 4.878763 4.255432 0.000000 6.954854 4.620500 7.536116 9.170677 9.390434 3.367782 2.943772 4.450826 3.639914 2.131740 5.353704 4.782287 1.106988 6.525500 5.533716 6.797271 7.631098 7.748406 5.443589 2.195174 5.585845 4.666339 1.808927 0.000000 5.305252 8.437872 10.588340 8.295054 10.526087 5.534142 4.908328 5.692778 3.388699 5.937442 6.620699 2.161561 6.127324 6.590562 7.902972 8.962509 7.828221 8.931262 1.105685 7.436606 2.533247 2.552998 5.333563 6.398420 0.000000 5.953192 7.786547 10.315076 9.005128 10.795348 4.989787 4.215968 5.388691 2.682946 4.848697 6.518018 2.179716 4.693892 6.865586 7.632804 8.847657 8.194981 9.097513 1.103156 5.945550 3.109677 2.537283 3.776691 4.980916 1.792192 0.000000 5.150480 7.704530 10.142987 8.354335 10.391654 5.617349 4.362981 4.956917 2.651328 5.009318 6.110330 2.176095 5.266181 6.304672 7.366814 8.559353 7.662568 8.690429 1.102955 6.366170 2.539050 3.111649 4.436667 5.822569 1.790971 1.792332 0.000000 8.731528 5.809544 8.951233 11.087869 11.168739 5.840835 4.885372 5.983440 5.204886 3.387182 7.037507 6.526152 2.162814 8.323979 7.106748 8.417989 9.472146 9.514039 6.804279 1.105690 7.319335 6.709828 2.545549 2.546567 7.855775 6.230260 6.849769 0.000000 7.955807 4.193499 7.295471 9.963233 9.700461 5.249978 4.273213 5.014345 5.100126 2.657220 5.860440 6.529716 2.175031 7.239021 5.674832 6.917837 8.254174 8.115371 7.161785 1.102722 7.128852 6.707855 3.108628 2.533679 8.227590 6.822938 7.205449 1.793174 0.000000 7.726226 5.055887 8.275146 10.139223 10.348984 5.788875 4.301880 4.951043 4.543108 2.651195 6.084834 5.996790 2.173809 7.356767 6.249113 7.606037 8.542372 8.652222 6.334798 1.102685 6.594028 6.431190 2.534701 3.108108 7.437830 6.009402 6.151040 1.792886 1.791027 0.000000 0.2675656 0.1304784 0.0957199 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= 261 261 261 261 261 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 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 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 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 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 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 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= 14196 NPrTT= 66146 LenC2= 10947 LenP2D= 30941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.08D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 258 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -3650.49494340485 -3650.55470998305 -0.059766578195 -3650.82539954736 -0.270689564318 -3650.80303528403 0.022364263332 -3650.89007817118 -0.087042887148 -3650.89820984510 -0.008131673917 -3650.89919694312 -0.000987098028 -3650.89923349933 -0.000036556205 -3650.89925211984 -0.000018620512 -3650.89925286648 -0.000000746639 -3650.89969386125 -0.000440994770 -3650.89969551892 -0.000001657669 -3650.89969497364 0.000000545276 -3650.89969572714 -0.000000753495 -3650.89969575135 -0.000000024213 -3650.89969575331 -0.000000001956 -3650.89969575356 -0.000000000258 -3650.89969575363 -0.000000000064 -3650.89969575359 0.000000000042 -3650.89969575361 -0.000000000026 -3650.89969575 20 3.641644649543e+03 -1.437084164378e+04 4.218754491647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509929. IVT= 250450 IEndB= 250450 NGot= 939524096 MDV= 208640996 LenX= 208640996 LenY= 208564379 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.27704654e-01 9.82540011e-02 -4.03565304e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 17 17 17 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.024804062 -0.041815549 0.007151902 0.022835471 0.041039190 0.012598756 -0.023860020 0.044562100 -0.004439205 -0.027207456 -0.042661314 -0.006077531 -0.049029952 0.002032297 -0.012163555 -0.018445655 -0.031732945 -0.080284744 0.001112172 0.008552944 0.028753247 -0.009056190 -0.002111730 0.024528208 0.029482705 -0.009845412 0.016862976 0.010480851 0.029183083 0.001075091 -0.018725918 -0.002852962 0.005801630 0.010228472 -0.007103994 0.008152985 0.004375430 0.014330646 0.001932916 -0.014217484 0.036358383 -0.005190815 -0.016455129 -0.033788559 -0.006406379 0.014218724 -0.028440849 0.001938718 0.016468462 0.026944228 0.003426586 0.032623741 -0.001742306 0.007731871 0.006410425 -0.004429371 0.005543919 0.001465867 0.010390766 0.000145611 0.001738252 -0.000536655 -0.002779175 -0.002221147 -0.000737078 0.001210972 -0.000649346 0.000684707 -0.003213627 0.002066716 -0.001501037 0.000904129 0.000027926 -0.006115800 0.000795747 0.001375308 0.000120361 -0.003911999 -0.003111299 0.000558703 0.001795113 0.002890667 0.003126362 -0.004560133 -0.002813899 -0.000877789 -0.002006944 0.003188244 -0.001590417 0.000683730 0.080284744 0.018699859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3650.95661095103 -3650.95662933890 -0.000018387865 -3650.95662898121 0.000000357683 -3650.95662944244 -0.000000461231 -3650.95662945444 -0.000000012000 -3650.95662946090 -0.000000006453 -3650.95662946142 -0.000000000521 -3650.95662946142 0.000000000000 -3650.95662946143 -0.000000000013 -3650.95662946 9 3.639495805211e+03 -1.411697864385e+04 4.093296601174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509929. IVT= 250450 IEndB= 250450 NGot= 939524096 MDV= 208640996 LenX= 208640996 LenY= 208564379 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.08104 -0.07500 -0.00568 0.00034 -0.00107 0.00079 -0.00018 -0.01391 0.00424 -0.00189 -0.00064 0.00132 -0.00079 -0.00025 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74385 1.22399 0.97499 1.00961 1.09734 0.91829 1.79615 1.79301 1.79790 0.22740 0.22785 0.22783 0.84391 0.80228 0.86025 0.79960 0.74333 0.86644 0.74386 1.22398 0.97518 1.00936 1.10042 0.91671 1.80018 1.78522 1.80149 0.22691 0.22863 0.22736 0.89764 0.70135 0.90793 0.84741 0.60657 0.91999 0.74385 1.22398 0.97510 1.00948 1.09884 0.91632 1.79657 1.79239 1.79803 0.22748 0.22794 0.22783 0.84886 0.79400 0.86188 0.79589 0.73287 0.86864 0.74385 1.22398 0.97510 1.00950 1.09869 0.91630 1.80046 1.78539 1.80115 0.22710 0.22863 0.22752 0.89910 0.70327 0.90232 0.86109 0.61623 0.92104 0.74386 1.22398 0.97510 1.00949 1.09913 0.91558 1.78165 1.80331 1.80203 0.22893 0.22687 0.22743 0.65563 0.93553 0.91374 0.54596 0.91182 0.93441 0.74115 1.22720 0.97914 1.00869 1.08714 0.91564 1.80360 1.80214 1.78699 0.21097 0.21117 0.21360 0.75163 0.73362 0.54143 0.87906 0.84764 0.46773 0.74236 1.22714 0.95628 1.02453 1.03873 0.45367 1.82724 1.82853 1.82986 0.16651 0.16570 0.16368 0.51532 0.53795 0.58080 0.39431 0.33957 0.33401 1.13241 0.85932 0.94382 0.93341 0.96868 1.31520 1.12694 0.23630 0.49090 0.44260 1.13248 0.85931 0.94428 0.95775 1.13644 1.02374 1.22407 0.43994 0.28220 0.46588 1.13250 0.85926 0.94747 0.96291 1.11074 1.02995 1.24091 0.35623 0.36689 0.45689 1.17435 0.81403 0.76564 0.23119 0.78089 0.90635 0.86396 -0.01160 -0.28696 0.09996 1.17447 0.81422 0.75175 0.60991 0.93750 0.65025 0.97811 0.10274 0.03108 0.17222 1.17448 0.81424 0.75190 0.60850 0.74718 0.90693 0.90886 0.08191 0.07474 0.14485 1.17440 0.81392 0.73754 0.70440 0.87403 0.84297 0.84626 0.04503 0.05747 0.19128 1.17439 0.81393 0.73731 0.69974 0.89743 0.80427 0.86351 0.04766 0.02359 0.21887 1.17439 0.81396 0.73539 0.66478 0.87478 0.84448 0.84519 -0.05037 -0.02263 0.17878 1.17438 0.81397 0.73538 0.66316 0.89590 0.80563 0.86392 -0.04584 -0.01251 0.17960 1.17438 0.81396 0.73329 0.69508 0.78886 0.90542 0.86899 -0.01461 -0.02592 0.17493 1.17422 0.81437 0.72760 0.67558 0.86593 0.92397 0.92881 0.12079 0.20541 0.21435 1.17422 0.81437 0.72778 0.67763 0.93047 0.85357 0.93575 0.21165 0.10490 0.22244 0.51388 0.25370 0.51067 0.25679 0.51347 0.25177 0.51266 0.26091 0.50593 0.27881 0.50863 0.26324 0.50788 0.25324 0.50601 0.28256 0.50791 0.25561 0.50772 0.25294 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 Cl S P O O O C C C C C C C C C C H H H H H H H H H H 0.045976 0.079818 0.060035 0.059267 0.065568 -0.208556 0.873807 -0.449561 -0.466098 -0.463743 0.662200 -0.222245 -0.213589 -0.287306 -0.280708 -0.058745 -0.073590 -0.114388 -0.651032 -0.652775 0.232427 0.232540 0.234752 0.226426 0.215259 0.228130 0.238877 0.211430 0.236480 0.239344 0.00000 1.52087802e+00 -1.16768650e-01 4.64063799e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8657 -0.2968 0.1180 3.8789 -150.3003 -157.4770 -171.5393 0.1828 -2.1015 -5.3208 9.4719 2.2952 -11.7671 0.1828 -2.1015 -5.3208 308.2456 41.5891 46.1479 120.1278 20.5141 3.4867 71.0062 13.7384 9.2000 -18.5660 -8654.8845 -3567.4486 -1229.5871 -355.2086 -15.8662 -374.7540 504.0998 22.9246 561.4738 -1929.5553 -1698.7256 -805.0715 117.8230 -4.0668 -133.1962 0 -3650.9566295 4.946E-9 1.652E-5 7.0421233,1.706424,-8.7485473,0.135918,-1.5624239,-3.9559217 C01 [X(C10H10Cl5O3P1S1)] 1.520878 -0.1167687 0.0464064 @ 0.000003733 0.000010920 -0.000010367 -0.000020318 -0.000031395 0.000014035 -0.000007917 0.000016616 0.000005564 -0.000007894 -0.000003350 0.000011962 -0.000020395 0.000000458 0.000018302 -0.000000862 -0.000010603 -0.000005738 -0.000004220 -0.000010951 -0.000019171 -0.000017503 0.000033331 0.000015919 -0.000013374 -0.000022300 -0.000007902 0.000054127 0.000007813 -0.000013442 -0.000010143 -0.000034104 0.000021394 -0.000017178 0.000038334 -0.000015221 -0.000034181 0.000008359 0.000010082 0.000023007 -0.000000128 0.000018774 0.000034974 0.000047219 0.000000432 0.000012835 0.000017612 0.000020312 -0.000022452 0.000016831 0.000007041 0.000007477 -0.000014630 0.000016495 0.000012322 -0.000012318 -0.000001786 0.000006092 0.000006796 -0.000032648 0.000011166 0.000003075 -0.000003435 0.000008456 -0.000021166 -0.000006677 -0.000007093 -0.000012499 -0.000000249 0.000003600 -0.000000171 -0.000011549 0.000003268 -0.000011634 -0.000013443 -0.000002660 -0.000003309 -0.000016157 -0.000000636 -0.000007711 -0.000009025 0.000003710 -0.000007201 -0.000003858 -0.000004683 -0.000001877 0.000003338 0.000006740 -0.000002015 0.000007019 408.4089609999998 AuxInfo=1/0/N:19,20,12,13,18,16,17,15,14,11,5,3,4,2,1,9,10,8,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,19.4,20.1/rA:30ClClClClClS1P4OOOC3CCC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s8;s9;s10;s1s11;s2s11;s3s15;s4s14;s5s16s17;s12;s13;s12;s12;s13;s13;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000230838 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H10Cl5O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.4089609999998 0 1 AuxInfo=1/0/N:19,20,12,13,18,16,17,15,14,11,5,3,4,2,1,9,10,8,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,19.4,20.1/rA:30ClClClClClS1P4OOOC3CCC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s8;s9;s10;s1s11;s2s11;s3s15;s4s14;s5s16s17;s12;s13;s12;s12;s13;s13;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10250.inp" -scrdir="/scratch/" chk=000230838-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230838 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 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000365 0.000098 0.112440 0.030901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.807671e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2733.2296129828 276 604 276 105 105 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 0 408.4089609999998 AuxInfo=1/0/N:19,20,12,13,18,16,17,15,14,11,5,3,4,2,1,9,10,8,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,19.4,20.1/rA:30ClClClClClS1P4OOOC3CCC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s8;s9;s10;s1s11;s2s11;s3s15;s4s14;s5s16s17;s12;s13;s12;s12;s13;s13;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525402 0.000000 6.416070 3.227950 0.000000 3.224634 6.416083 5.566544 0.000000 5.569791 5.570751 3.214871 3.216580 0.000000 4.663291 4.189422 6.040992 6.392023 6.938137 0.000000 4.013418 3.614849 6.169881 6.416515 7.217583 2.058872 0.000000 2.990487 3.027453 5.232729 5.209194 6.027822 3.273142 1.789488 0.000000 4.099004 5.187839 7.738563 7.051327 8.439826 3.238774 1.721569 2.734586 0.000000 5.398347 3.359863 6.452141 7.721359 8.110910 3.294615 1.710517 2.611217 2.600996 0.000000 2.771920 2.767776 4.112714 4.114548 4.639704 3.523094 2.794915 1.390739 3.947314 3.714320 0.000000 3.828213 6.292184 8.470112 6.832058 8.672073 3.602013 2.793739 3.617617 1.497280 4.035306 4.557083 0.000000 6.668149 4.524994 7.631720 9.079873 9.445946 3.830327 2.750725 4.054471 3.195377 1.501571 5.144406 4.528662 0.000000 1.797263 4.086060 4.618985 2.786653 4.102263 4.194898 3.748241 2.427856 4.547703 4.949374 1.418322 4.734316 6.340880 0.000000 4.091592 1.792529 2.784966 4.623976 4.104460 3.964760 3.564230 2.451099 5.015281 4.075541 1.419606 5.781967 5.440515 2.442698 0.000000 4.619250 2.793000 1.796872 4.107522 2.789255 4.905566 4.864038 3.736476 6.290644 5.468869 2.459799 6.890877 6.794924 2.822118 1.411943 0.000000 2.792621 4.619018 4.106335 1.797190 2.788738 5.098267 5.003305 3.722652 5.925310 6.151038 2.461582 6.038454 7.538861 1.411663 2.826798 2.449912 0.000000 4.108045 4.108206 2.788697 2.790274 1.796483 5.404531 5.463045 4.231631 6.676752 6.368034 2.843222 7.001701 7.734590 2.445988 2.448869 1.415405 1.415393 0.000000 5.050834 7.574370 9.925793 8.152870 10.147331 4.932791 4.038921 4.905634 2.415183 4.910021 5.969702 1.525131 5.086203 6.145060 7.200049 8.355814 7.465021 8.473165 0.000000 7.778831 4.807907 7.997249 10.080677 10.159886 5.181274 4.026196 4.958692 4.498783 2.409642 6.002715 5.911571 1.524244 7.308478 6.073655 7.403202 8.449660 8.491407 6.358910 0.000000 2.879507 6.302228 8.195458 5.961340 8.061334 3.990238 3.142426 3.408990 2.116002 4.515303 4.170206 1.104133 5.278914 4.065861 5.515844 6.511437 5.337378 6.438268 2.193017 6.597201 0.000000 4.152655 6.375566 8.388433 6.848218 8.568572 3.015612 2.904312 3.991347 2.130815 4.304078 4.731798 1.106943 4.673844 4.884507 5.846862 6.870100 6.072896 6.968687 2.198603 6.158908 1.804611 0.000000 6.690400 5.424759 8.499102 9.365615 10.067601 4.166348 2.987554 4.381050 2.798631 2.126354 5.603148 4.016929 1.105274 6.659410 6.129089 7.505409 7.947206 8.316632 4.285185 2.195493 4.878763 4.255433 0.000000 6.954854 4.620500 7.536115 9.170677 9.390434 3.367781 2.943772 4.450825 3.639914 2.131740 5.353703 4.782287 1.106988 6.525499 5.533716 6.797271 7.631098 7.748405 5.443589 2.195175 5.585844 4.666340 1.808927 0.000000 5.305252 8.437873 10.588339 8.295054 10.526087 5.534142 4.908328 5.692778 3.388699 5.937443 6.620700 2.161561 6.127324 6.590562 7.902972 8.962509 7.828221 8.931262 1.105685 7.436606 2.533247 2.552998 5.333563 6.398420 0.000000 5.953192 7.786548 10.315076 9.005128 10.795348 4.989787 4.215967 5.388691 2.682946 4.848697 6.518017 2.179716 4.693893 6.865586 7.632803 8.847656 8.194980 9.097512 1.103156 5.945551 3.109676 2.537283 3.776692 4.980916 1.792191 0.000000 5.150480 7.704530 10.142987 8.354335 10.391654 5.617349 4.362981 4.956916 2.651328 5.009318 6.110330 2.176095 5.266182 6.304672 7.366814 8.559352 7.662568 8.690428 1.102954 6.366171 2.539050 3.111650 4.436667 5.822569 1.790972 1.792331 0.000000 8.731528 5.809544 8.951232 11.087869 11.168739 5.840834 4.885371 5.983439 5.204886 3.387181 7.037506 6.526152 2.162813 8.323978 7.106747 8.417988 9.472145 9.514039 6.804279 1.105689 7.319334 6.709828 2.545548 2.546567 7.855774 6.230260 6.849769 0.000000 7.955807 4.193499 7.295471 9.963234 9.700462 5.249978 4.273213 5.014345 5.100126 2.657220 5.860440 6.529716 2.175031 7.239021 5.674833 6.917837 8.254174 8.115371 7.161785 1.102722 7.128852 6.707856 3.108628 2.533680 8.227590 6.822939 7.205449 1.793174 0.000000 7.726226 5.055887 8.275146 10.139224 10.348985 5.788875 4.301880 4.951044 4.543108 2.651195 6.084834 5.996790 2.173809 7.356767 6.249113 7.606037 8.542372 8.652223 6.334798 1.102685 6.594028 6.431190 2.534701 3.108108 7.437830 6.009403 6.151040 1.792885 1.791027 0.000000 C10H10Cl5O3PS 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 0 408.4089609999998 AuxInfo=1/0/N:19,20,12,13,18,16,17,15,14,11,5,3,4,2,1,9,10,8,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,19.4,20.1/rA:30ClClClClClS1P4OOOC3CCC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;s7;s7;s7;s8;s9;s10;s1s11;s2s11;s3s15;s4s14;s5s16s17;s12;s13;s12;s12;s13;s13;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2675656 0.1304784 0.0957199 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= 14196 NPrTT= 66146 LenC2= 10947 LenP2D= 30941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.08D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 258 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -3650.55059083037 -3650.55170685464 -0.001116024277 -3650.85124894596 -0.299542091313 -3650.76446053960 0.086788406361 -3650.93758723667 -0.173126697077 -3650.95357541071 -0.015988174041 -3650.95575069798 -0.002175287268 -3650.95597443448 -0.000223736501 -3650.95601256304 -0.000038128557 -3650.95601640013 -0.000003837087 -3650.95661123062 -0.000594830497 -3650.95661382361 -0.000002592988 -3650.95661271501 0.000001108599 -3650.95661439316 -0.000001678149 -3650.95661442565 -0.000000032490 -3650.95661443193 -0.000000006277 -3650.95661443237 -0.000000000437 -3650.95661443244 -0.000000000070 -3650.95661443248 -0.000000000047 -3650.95661443 19 3.639495639347e+03 -1.411697832118e+04 4.093296454422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510373. IVT= 250894 IEndB= 250894 NGot= 939524096 MDV= 208640552 LenX= 208640552 LenY= 208563935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741268854. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.93D-14 1.08D-09 XBig12= 4.80D+02 8.36D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.93D-14 1.08D-09 XBig12= 1.68D+02 2.85D+00. 90 vectors produced by pass 2 Test12= 1.93D-14 1.08D-09 XBig12= 3.41D+00 2.64D-01. 90 vectors produced by pass 3 Test12= 1.93D-14 1.08D-09 XBig12= 4.56D-03 8.18D-03. 73 vectors produced by pass 4 Test12= 1.93D-14 1.08D-09 XBig12= 1.43D-06 1.33D-04. 27 vectors produced by pass 5 Test12= 1.93D-14 1.08D-09 XBig12= 2.30D-10 1.63D-06. 3 vectors produced by pass 6 Test12= 1.93D-14 1.08D-09 XBig12= 5.24D-14 3.38D-08. 3 vectors produced by pass 7 Test12= 1.93D-14 1.08D-09 XBig12= 2.33D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.744 -0.416 244.939 -16.507 -2.895 134.299 454.915 -0.843 452.021 -63.383 -12.510 297.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2604.200S 2017-12-14T16:00:01.000+01:00 -100.73855 -100.73611 -100.73589 -100.73461 -100.73267 -88.08118 -76.52900 -18.82967 -18.81335 -18.81037 -10.02275 -10.01403 -10.01358 -10.01272 -10.01037 -10.00873 -9.97061 -9.96948 -9.90467 -9.90215 -9.21734 -9.21493 -9.21470 -9.21343 -9.21145 -7.68171 -7.04382 -7.04155 -7.04133 -7.04005 -7.03806 -7.02929 -7.02834 -7.02677 -7.02656 -7.02585 -7.02560 -7.02528 -7.02434 -7.02335 -7.02232 -6.49752 -5.70819 -5.69453 -5.69390 -4.71421 -4.71357 -4.71324 -1.00682 -0.97100 -0.94513 -0.88111 -0.84389 -0.82604 -0.80291 -0.79088 -0.77041 -0.72931 -0.69950 -0.69294 -0.68549 -0.68125 -0.61029 -0.58139 -0.58022 -0.57368 -0.54285 -0.51320 -0.49970 -0.47838 -0.47083 -0.44283 -0.43992 -0.43517 -0.43061 -0.42820 -0.41561 -0.40439 -0.39548 -0.38648 -0.38136 -0.37282 -0.36202 -0.35846 -0.35394 -0.34135 -0.33673 -0.33124 -0.31976 -0.31492 -0.31366 -0.31247 -0.30865 -0.30593 -0.29970 -0.29378 -0.28742 -0.28354 -0.27407 -0.26964 -0.26531 -0.24137 -0.23959 -0.23262 -0.22996 -0.11161 -0.10098 -0.08462 -0.07357 -0.04787 -0.03953 -0.03079 -0.02624 -0.00536 0.01392 0.01972 0.05108 0.06551 0.07794 0.09249 0.09925 0.10458 0.10967 0.14172 0.15379 0.15476 0.15785 0.16251 0.17625 0.17848 0.18153 0.18245 0.18567 0.20520 0.21338 0.21915 0.23108 0.24260 0.25047 0.26293 0.26536 0.26745 0.27415 0.28664 0.29007 0.30729 0.31602 0.31737 0.32014 0.32235 0.32482 0.33148 0.33777 0.34757 0.35229 0.36602 0.37190 0.38599 0.38899 0.41075 0.42688 0.43065 0.44557 0.45989 0.47142 0.47954 0.48900 0.49091 0.51594 0.51767 0.52884 0.53434 0.56675 0.57845 0.58416 0.59386 0.60813 0.62385 0.63003 0.63708 0.65492 0.65818 0.66106 0.68126 0.69193 0.69541 0.70625 0.71708 0.72802 0.74109 0.76286 0.77169 0.77750 0.79290 0.80979 0.83756 0.85644 0.86342 0.87437 0.88560 0.90562 0.91915 0.92600 0.94531 0.95866 0.96626 0.97949 0.98783 0.99943 1.02351 1.04940 1.05857 1.06279 1.06913 1.07240 1.09858 1.12766 1.13179 1.15712 1.16701 1.20555 1.21215 1.23861 1.24810 1.27429 1.51036 1.63557 1.75101 4.55579 4.68850 4.72885 5.12096 5.13046 5.18647 5.80908 5.81579 5.83880 5.84345 5.85038 5.85925 5.86849 5.87730 5.88159 5.88426 5.89060 5.90112 5.90933 5.95748 5.99789 6.24076 7.27795 8.58614 8.79267 8.84207 8.91263 8.94432 22.16998 22.46613 22.47353 22.49831 22.50609 22.60381 22.60649 22.60850 22.61979 22.74551 41.41719 41.47647 41.53652 166.59874 191.46955 217.46098 217.69723 217.75265 217.83350 217.85959 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 Cl S P O O O C C C C C C C C C C H H H H H H H H H H 0.046106 0.079710 0.060099 0.059271 0.065531 -0.208444 0.873344 -0.449464 -0.466019 -0.463606 0.662059 -0.222109 -0.213857 -0.287324 -0.280355 -0.058923 -0.073646 -0.114287 -0.651037 -0.652740 0.232393 0.232494 0.234817 0.226482 0.215262 0.228128 0.238868 0.211433 0.236478 0.239336 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 Cl Cl Cl Cl Cl S P O O O C C C C C C C C C C 0.046106 0.079710 0.060099 0.059271 0.065531 -0.208444 0.873344 -0.449464 -0.466019 -0.463606 0.662059 0.242779 0.247443 -0.287324 -0.280355 -0.058923 -0.073646 -0.114287 0.031221 0.034506 0.00000 1.48193403e+00 3.58885129e-01 5.83028243e-02 2.81744228e+02 -4.16402376e-01 2.44939193e+02 -1.65066594e+01 -2.89474233e+00 1.34298553e+02 -10.7875 0.0015 0.0018 0.0022 3.8187 7.4469 9.5712 25.3690 28.6210 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 7.0282 25.2500 28.5655 30.2953 54.3357 59.1851 63.9041 68.0502 72.2051 78.3175 90.3339 124.6059 150.9393 166.6238 196.3979 201.1790 205.4078 213.0509 215.4032 222.6797 235.6300 255.4192 267.6092 295.9902 299.8118 316.0733 319.1581 327.9989 332.8847 356.4140 401.0820 422.3078 449.3702 517.9007 588.1797 593.2801 609.6947 637.6342 658.0872 690.3108 716.8652 737.7550 775.3397 810.1576 815.0089 821.6354 871.2322 880.8051 930.6289 1011.6176 1019.1948 1070.0548 1104.0417 1106.7353 1131.5858 1135.8284 1233.8340 1257.2232 1257.4254 1315.1739 1337.5779 1352.4329 1354.9914 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