Gaussian 09 GINC-KIMIK2131 CBGUSER 000097979 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.50879999999984 0 1 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22093.inp" -scrdir="/scratch/" chk=000097979.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097979 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 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 7 10 16 5 6 7 18 8 9 10 11 19 20 12 21 13 22 14 15 23 16 24 16 25 17 26 17 27 28 1.7863 1.7261 1.7209 1.4914 1.5379 1.5566 1.0952 1.3949 1.3949 1.3727 1.3749 1.0939 1.0959 1.3949 1.0868 1.3949 1.0845 1.3949 1.3949 1.0844 1.3949 1.0871 1.3948 1.0871 1.3949 1.0872 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 8 4 4 10 1 1 1 4 4 19 5 5 12 5 5 13 2 2 6 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 3 3 12 14 14 15 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 18 7 18 18 8 9 9 10 11 11 4 19 20 19 20 20 12 21 21 13 22 22 6 14 14 15 23 23 16 24 24 16 25 25 17 26 26 17 27 27 12 13 13 15 28 28 112.2939 114.8077 104.428 111.377 109.9297 103.287 120.0101 119.9921 119.9979 120.1238 116.7571 123.119 111.0324 108.4804 106.4266 113.9067 109.7887 106.8583 120.0077 120.8547 119.1376 119.9922 122.6596 117.3367 122.8509 118.6805 118.4685 118.415 122.9081 118.672 119.9966 119.2027 120.8007 120.0106 119.2179 120.771 119.9951 120.9205 119.0844 120.0003 120.0142 119.9852 120.0047 120.0002 119.9951 120.002 120.01 119.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 21 21 5 5 22 22 2 2 6 6 6 6 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 9 8 9 8 9 10 11 10 11 10 11 1 19 20 1 19 20 1 19 20 12 21 12 21 13 22 13 22 2 14 2 14 15 23 15 23 16 24 16 24 16 25 16 25 17 26 17 26 17 27 17 27 3 13 3 13 3 12 3 12 15 28 15 28 14 28 14 28 81.4668 -98.5661 -149.9599 30.0073 -37.6039 142.3633 -118.4359 61.6349 111.2135 -68.7157 -2.6437 177.427 59.8749 -62.9398 177.2835 -171.0949 66.0905 -53.6863 -53.1542 -175.9689 64.2544 179.982 -0.0567 0.0148 179.9761 -179.9745 1.2894 -0.0073 -178.7434 0.0038 -179.914 179.9284 0.0106 179.9223 0.7333 -0.0046 -179.1936 -0.0108 179.9984 -179.9727 0.0365 -0.0042 -179.7487 178.798 -0.9466 -179.9186 0.0467 0.0027 179.968 -0.0145 -179.8142 179.2094 -0.5903 -179.9273 -0.0007 0.0633 179.9899 179.9348 0.0082 -0.3247 179.7487 -0.0215 179.9486 -179.9875 -0.0173 0.0275 -179.9426 179.8272 -0.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 9316 NPrTT= 45537 LenC2= 8178 LenP2D= 26127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.64D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00298 0.00634 0.01549 0.01659 0.02099 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02165 0.02170 0.02206 0.02235 0.02291 0.02395 0.02503 0.04857 0.05154 0.05466 0.05818 0.06550 0.14413 0.15889 0.15995 0.15998 0.16000 0.16001 0.16012 0.16039 0.16170 0.16202 0.17530 0.17783 0.19486 0.21997 0.22019 0.22576 0.23076 0.23270 0.24447 0.24894 0.25005 0.25822 0.25997 0.27082 0.29390 0.29826 0.31231 0.33427 0.34140 0.34352 0.34715 0.35066 0.35147 0.35152 0.35179 0.35216 0.35281 0.35401 0.35620 0.35890 0.42226 0.42625 0.42772 0.43840 0.45996 0.46291 0.46424 0.46548 0.46579 0.48165 0.51783 0.54479 RFO step: Lambda=-4.47585744D-08. 1 2 3 0.00176031 0.00000126 0.00000000 0.00000070 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 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 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 3.57413 3.47090 3.44872 2.89334 2.91253 2.91207 2.09124 2.68172 2.67538 2.67749 2.68468 2.08019 2.07709 2.66604 2.07227 2.67216 2.06784 2.66025 2.66601 2.06992 2.66212 2.06691 2.65750 2.06687 2.66971 2.06676 2.67079 2.06917 2.06915 1.96037 2.01911 1.88559 1.85739 1.87406 1.86007 2.06437 2.15383 2.06484 2.13289 2.11488 2.03457 1.95112 1.84738 1.82952 1.97374 1.93353 1.92144 2.12034 2.08631 2.07653 2.11493 2.10417 2.06377 2.09194 2.04398 2.14726 2.12304 2.06777 2.09217 2.06907 2.11022 2.10388 2.07416 2.10692 2.10206 2.07587 2.09585 2.11147 2.09544 2.09119 2.09654 2.07969 2.08048 2.12300 2.09013 2.08717 2.10588 1.31284 -1.81016 -2.83319 0.32699 -0.75087 2.40931 -2.58137 0.60607 1.47563 -1.62012 -0.51086 2.67657 1.09419 -0.98882 3.12776 -2.99811 1.20207 -0.96454 -1.00207 -3.08508 1.03150 -3.11780 0.02334 0.00617 -3.13588 3.11757 -0.05129 -0.00543 3.10889 0.03205 -3.10889 3.12978 -0.01115 3.10305 -0.05973 0.00482 3.12523 -0.00098 -3.13775 3.14107 0.00430 -0.00045 3.13189 -3.11539 0.01695 -3.13062 0.01001 0.01033 -3.13222 0.00204 3.13738 -3.11808 0.01727 -3.14025 -0.00521 -0.00346 3.13158 3.14096 0.00592 0.00859 -3.12645 -0.00286 -3.14115 3.13971 0.00142 -0.00309 3.13516 -3.13842 -0.00017 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00010 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00001 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 0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00005 -0.00002 -0.00006 -0.00018 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00007 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00007 0.00013 -0.00004 0.00008 0.00005 -0.00014 -0.00004 -0.00003 0.00007 -0.00002 -0.00014 0.00016 -0.00002 0.00000 -0.00012 0.00010 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00007 -0.00001 0.00004 0.00000 -0.00003 -0.00015 0.00014 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00005 -0.00002 0.00005 0.00001 -0.00006 -0.00002 -0.00003 0.00005 0.00000 0.00004 -0.00004 -0.00207 -0.00239 -0.00192 -0.00224 -0.00206 -0.00238 0.00119 0.00128 0.00102 0.00111 0.00112 0.00121 0.00037 0.00032 0.00022 0.00043 0.00038 0.00028 0.00045 0.00040 0.00030 -0.00028 -0.00037 0.00003 -0.00007 0.00029 0.00048 -0.00003 0.00016 -0.00001 0.00009 -0.00010 0.00000 0.00003 0.00026 0.00011 0.00034 -0.00004 0.00006 0.00006 0.00016 0.00005 0.00003 -0.00014 -0.00016 -0.00004 0.00009 -0.00014 -0.00001 -0.00009 -0.00005 -0.00032 -0.00029 0.00006 0.00006 -0.00004 -0.00005 -0.00007 -0.00006 -0.00005 -0.00004 0.00016 0.00010 0.00003 -0.00003 -0.00005 0.00001 -0.00009 -0.00003 0.00012 0.00015 0.00016 0.00002 0.00003 -0.00008 -0.00002 -0.00002 0.00000 -0.00008 0.00006 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00007 -0.00004 0.00001 0.00007 0.00003 0.00003 0.00001 -0.00006 0.00004 0.00014 -0.00009 -0.00004 -0.00004 -0.00008 0.00000 0.00011 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00010 0.00006 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00003 -0.00003 -0.00004 0.00007 0.00001 0.00004 -0.00005 -0.00012 -0.00006 -0.00012 -0.00007 -0.00011 -0.00006 0.00045 0.00021 0.00051 0.00027 0.00043 0.00020 0.00020 0.00026 0.00018 0.00013 0.00018 0.00010 0.00020 0.00026 0.00018 -0.00003 0.00002 -0.00008 -0.00003 -0.00001 -0.00006 0.00004 -0.00001 -0.00011 -0.00026 0.00012 -0.00003 0.00014 0.00011 -0.00008 -0.00012 0.00007 -0.00002 0.00002 -0.00006 0.00001 0.00000 0.00006 0.00005 0.00000 -0.00012 0.00015 0.00003 0.00008 0.00003 0.00012 0.00006 -0.00008 -0.00002 0.00000 0.00007 0.00005 -0.00002 0.00005 -0.00001 -0.00015 -0.00006 -0.00003 0.00006 0.00004 -0.00005 0.00009 0.00000 0.00015 0.00012 0.00014 0.00003 0.00002 -0.00009 0.00003 -0.00004 -0.00006 -0.00026 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00004 0.00004 -0.00004 -0.00004 -0.00005 -0.00002 -0.00006 -0.00002 -0.00005 -0.00002 0.00003 0.00000 -0.00002 -0.00015 0.00009 -0.00004 0.00015 0.00007 -0.00012 -0.00002 -0.00009 0.00011 0.00011 -0.00023 0.00012 -0.00006 -0.00008 -0.00012 0.00021 0.00000 0.00002 -0.00006 0.00002 0.00004 -0.00007 0.00006 0.00001 0.00008 -0.00010 0.00003 -0.00013 0.00015 -0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00001 0.00004 -0.00007 0.00005 0.00002 0.00005 0.00004 -0.00009 -0.00004 -0.00007 0.00011 0.00001 0.00008 -0.00009 -0.00219 -0.00246 -0.00204 -0.00231 -0.00217 -0.00243 0.00164 0.00149 0.00153 0.00138 0.00156 0.00141 0.00058 0.00058 0.00040 0.00056 0.00056 0.00038 0.00066 0.00066 0.00048 -0.00031 -0.00035 -0.00005 -0.00010 0.00028 0.00042 0.00001 0.00015 -0.00012 -0.00017 0.00002 -0.00003 0.00017 0.00037 0.00003 0.00022 0.00003 0.00004 0.00008 0.00009 0.00005 0.00003 -0.00009 -0.00011 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00021 -0.00022 -0.00002 0.00004 -0.00003 0.00002 -0.00002 -0.00008 0.00001 -0.00005 0.00002 0.00004 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00002 3.57428 3.47101 3.44886 2.89337 2.91255 2.91197 2.09127 2.68169 2.67533 2.67723 2.68467 2.08018 2.07708 2.66605 2.07224 2.67220 2.06779 2.66030 2.66598 2.06989 2.66207 2.06689 2.65744 2.06685 2.66965 2.06674 2.67082 2.06917 2.06913 1.96022 2.01919 1.88555 1.85754 1.87413 1.85996 2.06434 2.15375 2.06495 2.13300 2.11465 2.03469 1.95106 1.84730 1.82940 1.97395 1.93354 1.92145 2.12029 2.08633 2.07657 2.11486 2.10423 2.06378 2.09202 2.04388 2.14729 2.12291 2.06792 2.09217 2.06901 2.11022 2.10394 2.07411 2.10694 2.10210 2.07580 2.09590 2.11149 2.09549 2.09123 2.09645 2.07965 2.08040 2.12311 2.09014 2.08725 2.10579 1.31066 -1.81262 -2.83523 0.32468 -0.75303 2.40688 -2.57973 0.60756 1.47715 -1.61874 -0.50931 2.67798 1.09476 -0.98824 3.12816 -2.99756 1.20263 -0.96416 -1.00142 -3.08442 1.03198 -3.11810 0.02298 0.00612 -3.13598 3.11785 -0.05088 -0.00542 3.10904 0.03193 -3.10905 3.12980 -0.01118 3.10322 -0.05937 0.00485 3.12545 -0.00095 -3.13771 3.14115 0.00439 -0.00040 3.13192 -3.11547 0.01684 -3.13066 0.00998 0.01034 -3.13220 0.00203 3.13736 -3.11828 0.01705 -3.14027 -0.00517 -0.00349 3.13161 3.14094 0.00584 0.00859 -3.12650 -0.00284 -3.14111 3.13971 0.00145 -0.00311 3.13512 -3.13842 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.005146 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.931802e-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 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 7 10 16 5 6 7 18 8 9 10 11 19 20 12 21 13 22 14 15 23 16 24 16 25 17 26 17 27 28 1.8913 1.8367 1.825 1.5311 1.5412 1.541 1.1066 1.4191 1.4158 1.4169 1.4207 1.1008 1.0992 1.4108 1.0966 1.414 1.0943 1.4077 1.4108 1.0954 1.4087 1.0938 1.4063 1.0937 1.4127 1.0937 1.4133 1.095 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 8 4 4 10 1 1 1 4 4 19 5 5 12 5 5 13 2 2 6 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 3 3 12 14 14 15 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 18 7 18 18 8 9 9 10 11 11 4 19 20 19 20 20 12 21 21 13 22 22 6 14 14 15 23 23 16 24 24 16 25 25 17 26 26 17 27 27 12 13 13 15 28 28 112.3208 115.6863 108.0363 106.4208 107.3757 106.5743 118.2796 123.4056 118.3065 122.2054 121.1738 116.5721 111.7909 105.8469 104.8236 113.0872 110.7832 110.0903 121.4867 119.537 118.9763 121.1765 120.5603 118.2455 119.8595 117.1115 123.029 121.6414 118.4747 119.8727 118.5488 120.9069 120.5437 118.8408 120.7179 120.4392 118.9388 120.0831 120.9781 120.0601 119.8163 120.1227 119.1575 119.2025 121.639 119.7556 119.586 120.6582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 5 5 21 21 5 5 22 22 2 2 6 6 6 6 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 8 9 8 9 8 9 10 11 10 11 10 11 1 19 20 1 19 20 1 19 20 12 21 12 21 13 22 13 22 2 14 2 14 15 23 15 23 16 24 16 24 16 25 16 25 17 26 17 26 17 27 17 27 3 13 3 13 3 12 3 12 15 28 15 28 14 28 14 75.2203 -103.7147 -162.3299 18.7351 -43.0214 138.0435 -147.9016 34.7251 84.5472 -92.8261 -29.2704 153.3562 62.6923 -56.6551 179.2077 -171.7793 68.8733 -55.2639 -57.4145 -176.7619 59.1009 -178.6366 1.3371 0.3537 -179.6727 178.6235 -2.939 -0.3113 178.1263 1.8361 -178.1262 179.3234 -0.6389 177.7915 -3.4225 0.2764 179.0624 -0.0561 -179.78 179.9701 0.2462 -0.0259 179.4441 -178.4986 0.9713 -179.3712 0.5735 0.5921 -179.4633 0.1167 179.7589 -178.6527 0.9895 -179.9231 -0.2983 -0.1982 179.4266 179.9636 0.339 0.4922 -179.1325 -0.1639 -179.9744 179.892 0.0814 -0.177 179.6315 -179.8181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.50879999999984 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.039119 0.000000 6.750495 8.155946 0.000000 2.758536 3.083227 6.002217 0.000000 3.212271 4.116303 4.510772 1.491446 0.000000 4.142007 2.726642 6.738309 1.537879 2.515893 0.000000 1.786283 4.052747 6.803187 1.556570 2.568158 2.555991 0.000000 4.211178 4.169238 4.000045 2.500203 1.394855 3.265010 3.806317 0.000000 3.377125 5.425445 4.000096 2.500017 1.394902 3.417762 2.928400 2.415975 0.000000 5.004803 1.726112 7.669972 2.523588 3.559936 1.372740 3.544542 3.930949 4.665337 0.000000 4.810696 4.016712 6.748690 2.481813 3.035576 1.374924 3.120562 3.926341 3.441742 2.416055 0.000000 5.122303 5.505589 2.703364 3.782011 2.416077 4.510159 4.935782 1.394883 2.789864 5.227087 4.924181 0.000000 4.461817 6.508758 2.703243 3.781819 2.415969 4.621937 4.295215 2.789584 1.394928 5.799606 4.547233 2.415919 0.000000 6.292127 2.690024 8.547017 3.798452 4.718280 2.378155 4.707278 5.037722 5.696430 1.394887 2.789880 6.219323 6.763953 0.000000 6.138858 4.515617 7.730841 3.770786 4.336246 2.379357 4.396879 5.034034 4.746436 2.789787 1.394878 5.966892 5.726405 2.416118 0.000000 5.227332 6.542415 1.720920 4.281298 2.789852 5.068821 5.132495 2.415984 2.416129 6.034456 5.184430 1.394903 1.394830 6.990489 6.271294 0.000000 6.775597 3.992743 8.574491 4.284062 5.032630 2.746609 5.053905 5.506731 5.729836 2.416006 2.416039 6.543851 6.732735 1.394946 1.394919 7.094034 0.000000 2.789970 2.485456 6.363835 1.095165 2.058580 2.170866 2.099018 2.572007 3.267014 2.605405 3.390371 3.927935 4.414300 3.996491 4.547331 4.675962 4.787160 0.000000 2.371939 4.912109 6.792450 2.235952 2.914619 2.906165 1.093870 4.288187 2.800202 4.084675 2.965159 5.256379 4.133012 5.058818 4.207031 5.193849 5.108601 3.054844 0.000000 2.344965 3.798586 7.856950 2.186056 3.493502 2.748810 1.095869 4.621721 3.995525 3.411478 3.408651 5.854637 5.374033 4.479627 4.477501 6.167415 4.926538 2.448217 1.758625 0.000000 4.605381 3.457338 4.848871 2.721918 2.163759 3.285910 4.156721 1.086848 3.406600 3.560756 4.204601 2.145523 3.876344 4.665099 5.173202 3.395040 5.367094 2.426941 4.820757 4.774215 0.000000 3.184629 5.814176 4.827157 2.751982 2.180504 3.574044 2.630671 3.415759 1.084495 4.916919 3.372396 3.873379 2.123995 5.882124 4.668579 3.380056 5.780029 3.656428 2.131906 3.664535 4.328632 0.000000 4.596876 4.891400 6.271808 2.696480 2.916822 2.164787 3.035098 3.995220 2.860885 3.407360 1.084372 4.805433 3.913485 3.873988 2.138455 4.771678 3.389505 3.758142 2.553966 3.551238 4.530217 2.578927 0.000000 6.014175 5.891259 2.866662 4.645361 3.395737 5.275930 5.886577 2.146397 3.876845 5.793957 5.763841 1.087058 3.406387 6.721180 6.695127 2.163409 7.127655 4.625941 6.284841 6.746884 2.454455 4.960425 5.750822 0.000000 4.989160 7.498463 2.865984 4.645408 3.395833 5.445143 4.909561 3.876616 2.146643 6.695653 5.179819 3.406249 1.087110 7.601261 6.306866 2.163075 7.433164 5.352802 4.546634 5.991302 4.963410 2.423697 4.378479 4.313579 0.000000 7.096707 2.842087 9.385825 4.685191 5.626074 3.373133 5.595074 5.795191 6.691225 2.164736 3.876936 6.973716 7.734431 1.087157 3.395069 7.858262 2.145260 4.695462 6.034758 5.259512 5.261902 6.923178 4.960924 7.360300 8.609838 0.000000 6.841761 5.601736 8.023314 4.635360 5.040708 3.367846 5.115808 5.780818 5.200499 3.875943 2.154329 6.562125 6.057217 3.400301 1.086159 6.685622 2.154058 5.504326 4.721947 5.245998 6.039133 5.008283 2.458510 7.310643 6.483452 4.289324 0.000000 7.838227 4.844256 9.423978 5.370041 6.083079 3.832635 6.100705 6.501198 6.734919 3.400251 3.400119 7.475251 7.679458 2.154236 2.153978 8.014623 1.086026 5.854646 6.102309 5.919347 6.331842 6.762547 4.282745 8.003429 8.339256 2.466606 2.480573 0.000000 0.4650356 0.2049297 0.1778642 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0.05061 1.17438 0.81413 0.75605 0.52053 0.89169 0.84739 0.88751 0.14237 0.18432 0.01745 0.51419 0.23071 0.51707 0.22038 0.51350 0.19062 0.51874 0.23237 0.52245 0.24315 0.52027 0.22372 0.51621 0.23128 0.51684 0.23178 0.51616 0.22795 0.52000 0.24246 0.51888 0.23996 -3.0655 1.5698 -1.5515 3.7774 -122.0371 -126.9528 -110.8208 -4.1033 0.9736 0.5520 -2.1002 -7.0159 9.1161 -4.1033 0.9736 0.5520 -131.3709 85.9517 -43.4292 -46.5309 35.2208 -16.2541 -8.9158 26.8779 -12.5839 5.3477 -5260.7045 -2033.9720 -993.5021 -315.7400 51.3826 -153.3560 -35.4153 116.7448 -8.8348 -1157.3601 -1005.6482 -479.0292 0.4783 67.4287 -56.0619 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 0 274.50879999999984 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755944 0.000000 7.107555 9.014620 0.000000 2.848816 3.166270 6.180012 0.000000 3.348710 4.553391 4.650367 1.531089 0.000000 4.193460 2.823537 6.884014 1.541245 2.551887 0.000000 1.891346 3.606836 7.032834 1.540999 2.600818 2.468384 0.000000 4.481014 4.947341 4.106017 2.533161 1.419105 3.234627 3.878448 0.000000 3.444837 5.758998 4.109947 2.595272 1.415752 3.551740 3.014648 2.433845 0.000000 4.941482 1.836719 8.157675 2.590485 3.821315 1.416864 3.278598 4.296864 4.924944 0.000000 5.105268 4.123272 6.607614 2.580808 2.970271 1.420670 3.346033 3.592177 3.594967 2.413843 0.000000 5.438366 6.348922 2.796472 3.848523 2.468931 4.513233 5.054832 1.410808 2.827648 5.630757 4.581287 0.000000 4.613232 7.007329 2.795094 3.890188 2.465074 4.748606 4.420801 2.820978 1.414045 6.129385 4.583990 2.457762 0.000000 6.264618 2.777040 9.039600 3.899228 4.983943 2.482661 4.511000 5.357040 6.004290 1.407746 2.821156 6.589695 7.132368 0.000000 6.391293 4.631411 7.651654 3.885880 4.353000 2.472152 4.552906 4.801168 4.953074 2.795360 1.410794 5.706923 5.837415 2.444428 0.000000 5.472121 7.235242 1.824984 4.355205 2.825384 5.117434 5.248998 2.423745 2.428096 6.403191 4.982783 1.408732 1.406290 7.364120 6.151758 0.000000 6.891470 4.101123 8.810180 4.404782 5.195334 2.864058 5.034304 5.565713 6.011635 2.429455 2.446497 6.619578 7.003599 1.412747 1.413322 7.251601 0.000000 2.958078 2.636013 6.591761 1.106639 2.148976 2.149138 2.138281 2.688616 3.375366 2.691479 3.418317 4.062925 4.551308 4.082818 4.595953 4.801527 4.862540 0.000000 2.434332 4.470552 6.955043 2.217380 2.888467 2.816378 1.100790 4.282663 2.850215 3.792170 3.235439 5.297615 4.213181 4.829973 4.391333 5.245132 5.074927 3.087320 0.000000 2.418481 3.022659 8.084127 2.187426 3.539437 2.666762 1.099150 4.695079 4.096282 2.991240 3.696743 5.968361 5.506140 4.147910 4.679827 6.282433 4.868841 2.471676 1.803079 0.000000 4.894481 4.389161 4.962510 2.714022 2.179618 3.180353 4.201006 1.096596 3.429977 3.924005 3.755386 2.166072 3.917550 4.944990 4.809321 3.415489 5.322288 2.513524 4.788844 4.816407 0.000000 3.048447 5.916416 4.954044 2.835607 2.185657 3.762596 2.669397 3.434880 1.094253 5.098886 3.790959 3.921413 2.159040 6.158630 5.108287 3.410905 6.157988 3.720167 2.194036 3.735354 4.347815 0.000000 5.032152 4.990546 5.748859 2.764531 2.621299 2.168399 3.464740 3.313598 2.870251 3.407667 1.095357 4.056306 3.699090 3.916368 2.174746 4.197236 3.438030 3.745736 3.139975 4.083285 3.777752 3.092683 0.000000 6.380379 6.886804 2.927210 4.717402 3.461396 5.264368 6.019368 2.184463 3.921383 6.241028 5.334698 1.093759 3.446532 7.117773 6.328697 2.178739 7.154156 4.775258 6.331778 6.872766 2.503944 5.015037 4.895822 0.000000 5.101734 7.936437 2.924000 4.777938 3.456824 5.620253 5.060775 3.914660 2.185369 7.024355 5.341565 3.446157 1.093742 7.991580 6.539022 2.175412 7.776774 5.499123 4.675640 6.153097 5.011207 2.490761 4.370088 4.345827 0.000000 6.960406 2.876642 10.031496 4.763110 5.934474 3.463848 5.297341 6.243346 7.013909 2.172874 3.914686 7.501925 8.162216 1.093682 3.442770 8.354321 2.186904 4.768373 5.701798 4.768970 5.711119 7.158597 5.009866 7.963624 9.041314 0.000000 7.174353 5.726355 7.716152 4.753887 4.984157 3.457771 5.371304 5.388414 5.368064 3.890290 2.173808 6.088831 6.071328 3.438189 1.094957 6.384226 2.179375 5.547402 5.041323 5.586058 5.509737 5.505344 2.500853 6.681884 6.657460 4.352524 0.000000 7.954513 4.949906 9.671395 5.499700 6.258018 3.958983 6.087142 6.568613 7.035342 3.422171 3.442633 7.557490 7.971829 2.173072 2.185083 8.187207 1.094946 5.936041 6.077414 5.864530 6.292851 7.168009 4.347705 8.029580 8.712489 2.516325 2.521165 0.000000 0.4820353 0.1916999 0.1574482 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= 208 208 208 209 209 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 45537 LenC2= 8108 LenP2D= 25786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.96D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1918.94934057222 -1919.01043385596 -0.061093283736 -1919.20277473223 -0.192340876270 -1919.20864880857 -0.005874076343 -1919.25144831826 -0.042799509691 -1919.25209894102 -0.000650622755 -1919.25223818865 -0.000139247637 -1919.25226098635 -0.000022797701 -1919.25226295498 -0.000001968626 -1919.25273055031 -0.000467595328 -1919.25273109441 -0.000000544104 -1919.25273080652 0.000000287894 -1919.25273138029 -0.000000573776 -1919.25273138704 -0.000000006748 -1919.25273138760 -0.000000000553 -1919.25273138768 -0.000000000084 -1919.25273138773 -0.000000000052 -1919.25273139 17 1.913800743064e+03 -7.459964094256e+03 2.162869252801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905412. IVT= 161598 IEndB= 161598 NGot= 4160749568 MDV= 3885953205 LenX= 3885953205 LenY= 3885906108 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20605079e+00 6.17623777e-01 -6.10420435e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024214512 -0.025914515 0.006419601 -0.001015687 -0.022241829 0.038544897 0.041722699 0.021095595 0.000579318 -0.010785945 -0.018049633 0.002583304 -0.005545011 -0.005049550 -0.011301889 0.050017700 -0.044953188 0.006469950 -0.025797321 0.026663676 -0.002749927 0.001517013 0.002371372 0.004931153 0.008198472 0.006689901 -0.004926635 -0.022414592 0.026164200 -0.016833177 -0.012217743 0.018851174 -0.020656119 0.001341437 0.005715056 0.012633706 0.006055981 -0.000195937 -0.011552208 -0.014074754 0.005607806 0.008760258 0.000666963 0.007411375 -0.014588442 -0.026736817 -0.013923416 -0.000856281 -0.006744289 0.006183927 -0.001460044 -0.007169715 -0.001118112 0.006697063 0.002805267 0.002656806 -0.004339437 -0.004400965 0.000225485 0.001848483 -0.004151592 -0.001036808 0.004447432 -0.003211100 -0.005394819 -0.003656463 0.007472017 -0.002606119 -0.000858786 0.003716958 0.002933295 0.003571402 0.004992280 0.001030327 -0.003246658 -0.003036384 -0.000510420 0.004866235 -0.000558267 0.003669358 -0.005354064 -0.004861116 0.003724993 0.000027329 0.050017700 0.014244975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1919.27932037221 -1919.27935832402 -0.000037951803 -1919.27935839185 -0.000000067829 -1919.27935844706 -0.000000055214 -1919.27935849168 -0.000000044619 -1919.27935849499 -0.000000003316 -1919.27935849501 -0.000000000020 -1919.27935849506 -0.000000000044 -1919.27935849504 0.000000000021 -1919.27935850 9 1.912537996811e+03 -7.388531103262e+03 2.127860629691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905412. IVT= 161598 IEndB= 161598 NGot= 4160749568 MDV= 3885953205 LenX= 3885953205 LenY= 3885906108 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= 23436 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 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 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-0.54900 0.32621 0.64639 -0.28943 -0.43640 -0.25815 -0.04514 0.49551 -0.35248 -0.03117 -0.80377 0.10023 0.61975 -0.99813 0.58030 -0.66908 2.69391 -1.47175 -0.57248 -1.20275 0.47089 -0.12915 -0.06498 -0.48575 -0.03506 -0.23711 0.58246 -0.11172 0.78720 0.50601 -0.44990 -0.19733 -0.02722 0.00758 -0.25807 -0.43507 -0.11447 -0.64434 -0.49150 0.13870 -0.73172 -0.21725 0.37700 0.20108 0.66604 0.08130 -0.27928 0.98681 -0.22836 -1.95360 0.87842 2.11192 -0.53546 0.21513 0.50386 1.70450 0.70414 2.07320 1.05208 0.19124 -1.27320 1.65952 0.00279 0.00339 -0.05874 0.01003 0.01082 -0.00957 -0.03753 -0.00481 -0.01352 0.01248 -0.02336 -0.13362 -0.07341 0.06493 -0.08931 0.05949 -0.04795 -0.00963 -0.04191 -0.01843 -0.03182 0.06387 -0.01585 -0.05564 -0.03494 0.00863 0.00241 -0.00510 -0.03007 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22404 0.97406 1.01205 1.08242 0.92703 1.79484 1.79063 1.80192 0.22828 0.22868 0.22782 0.81884 0.76437 0.90796 0.80951 0.74925 0.96324 0.74384 1.22401 0.97483 1.00985 1.08829 0.93223 1.80249 1.79197 1.79297 0.22729 0.22830 0.22835 0.92019 0.78419 0.79557 0.95041 0.76865 0.79331 0.74383 1.22402 0.97457 1.01043 1.08766 0.92799 1.78626 1.79820 1.80309 0.22869 0.22801 0.22738 0.71235 0.86166 0.92654 0.65336 0.89133 0.97159 1.17427 0.81395 0.71862 0.66501 0.86137 0.85553 0.92949 0.04732 0.02173 0.22526 1.17439 0.81392 0.75237 0.42305 0.87344 0.82275 0.88716 -0.11013 0.06090 -0.19757 1.17440 0.81387 0.75267 0.38606 0.87625 0.86195 0.84104 -0.19399 -0.03533 -0.05872 1.17448 0.81401 0.72900 0.81424 0.86297 0.77954 0.93641 0.23257 0.11829 0.22109 1.17439 0.81402 0.75254 0.55924 0.89215 0.81937 0.90172 0.12942 0.15574 0.18776 1.17438 0.81401 0.75121 0.56466 0.88422 0.83389 0.89784 0.06695 0.20526 0.19140 1.17450 0.81380 0.74039 0.76020 0.93950 0.79753 0.79187 0.10612 0.11906 0.12753 1.17439 0.81398 0.75362 0.56078 0.93130 0.84955 0.83089 0.16744 0.08728 0.19257 1.17438 0.81408 0.75272 0.53009 0.88441 0.83983 0.89324 0.03526 0.20495 0.09186 1.17437 0.81407 0.75209 0.53196 0.89961 0.81994 0.89848 0.11186 0.11421 0.11152 1.17438 0.81407 0.75440 0.52203 0.91423 0.85196 0.84992 0.13426 0.06758 0.14890 1.17440 0.81413 0.75517 0.52695 0.89292 0.86981 0.84564 -0.00237 0.17261 0.18607 1.17451 0.81398 0.75043 0.65618 0.76709 0.83292 0.93009 0.00868 0.14265 0.03598 1.17442 0.81415 0.75642 0.54101 0.91456 0.85996 0.82737 0.09336 0.14370 0.10551 0.50670 0.22015 0.51180 0.22497 0.51031 0.18819 0.51458 0.24191 0.51645 0.23398 0.51343 0.22568 0.51148 0.23277 0.51156 0.23288 0.51123 0.22936 0.51464 0.24944 0.51436 0.24656 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 Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H H -0.048777 -0.056735 -0.056970 -0.312564 0.499741 0.581801 -0.682598 -0.386354 -0.383820 -0.370500 -0.361791 -0.220809 -0.228122 -0.231736 -0.235350 -0.112533 -0.230474 0.273149 0.263238 0.301503 0.243504 0.249572 0.260887 0.255753 0.255562 0.259413 0.235927 0.239083 0.00000 -1.22207027e+00 9.46255117e-01 -5.43520336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1062 2.4051 -1.3815 4.1643 -123.1080 -128.2611 -114.2105 -6.0080 1.4521 1.4698 -1.2482 -6.4012 7.6494 -6.0080 1.4521 1.4698 -141.6758 127.3587 -13.5510 -39.0500 39.3937 -10.0599 1.4887 34.1811 -7.7889 11.0397 -5788.0593 -2372.4216 -762.7603 -499.8529 164.4879 -315.5877 36.8697 203.6324 84.1742 -1316.1579 -1072.3873 -480.2686 40.1469 113.5484 -102.7969 0 -1919.2793585 2.862E-9 2.828E-5 -0.9279767,-4.7591279,5.6871046,-4.4667915,1.079608,1.0927721 C01 [X(C14H11Cl3)] -1.2220703 0.9462551 -0.5435203 @ 0.000006535 -0.000005712 0.000012993 -0.000015213 -0.000003667 0.000023043 0.000018002 0.000003467 -0.000002848 0.000009112 -0.000008917 -0.000022868 0.000023698 0.000040251 0.000023639 -0.000139786 0.000032659 0.000035615 -0.000008476 0.000032745 -0.000003895 -0.000027969 -0.000016271 -0.000003113 -0.000030710 -0.000037892 0.000009234 0.000123981 0.000019851 -0.000069292 0.000061339 -0.000011275 0.000001274 0.000037591 0.000014110 -0.000017531 0.000029667 0.000010500 0.000000404 -0.000020807 0.000010373 -0.000000482 0.000010990 -0.000019223 0.000004905 -0.000061124 -0.000030105 0.000012169 -0.000011003 -0.000012664 0.000011789 0.000002875 -0.000011529 0.000009788 -0.000000222 -0.000021444 0.000006446 0.000005107 -0.000002779 0.000005217 0.000001980 0.000006544 -0.000008121 0.000000402 0.000009157 0.000004317 -0.000019806 -0.000002681 -0.000010122 -0.000004943 -0.000002056 -0.000003259 -0.000003162 -0.000008022 0.000006209 0.000002916 0.000007932 -0.000008152 -0.000003259 0.000002252 -0.000003944 0.000012284 0.000004397 -0.000013413 274.50879999999984 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000097979 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11Cl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.50879999999984 0 1 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25497.inp" -scrdir="/scratch/" chk=000097979-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 000097979 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 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000248 0.000057 0.051946 0.019727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.266643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.8531304103 216 488 216 73 73 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 28 28 28 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 0 274.50879999999984 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755945 0.000000 7.107554 9.014620 0.000000 2.848817 3.166270 6.180012 0.000000 3.348710 4.553390 4.650367 1.531089 0.000000 4.193459 2.823536 6.884014 1.541245 2.551886 0.000000 1.891346 3.606836 7.032833 1.540999 2.600817 2.468383 0.000000 4.481014 4.947340 4.106017 2.533160 1.419105 3.234627 3.878447 0.000000 3.444837 5.758998 4.109947 2.595272 1.415753 3.551740 3.014647 2.433845 0.000000 4.941483 1.836719 8.157676 2.590485 3.821315 1.416865 3.278598 4.296865 4.924945 0.000000 5.105269 4.123272 6.607614 2.580809 2.970271 1.420671 3.346033 3.592177 3.594968 2.413844 0.000000 5.438366 6.348922 2.796472 3.848522 2.468931 4.513233 5.054832 1.410808 2.827649 5.630757 4.581286 0.000000 4.613232 7.007328 2.795094 3.890187 2.465074 4.748605 4.420800 2.820978 1.414045 6.129385 4.583990 2.457762 0.000000 6.264619 2.777040 9.039601 3.899228 4.983943 2.482662 4.511000 5.357040 6.004291 1.407746 2.821156 6.589695 7.132368 0.000000 6.391293 4.631411 7.651653 3.885879 4.352999 2.472152 4.552905 4.801167 4.953074 2.795360 1.410794 5.706922 5.837414 2.444429 0.000000 5.472121 7.235243 1.824983 4.355205 2.825385 5.117434 5.248998 2.423745 2.428096 6.403192 4.982784 1.408732 1.406290 7.364120 6.151759 0.000000 6.891470 4.101123 8.810180 4.404782 5.195334 2.864059 5.034304 5.565713 6.011636 2.429455 2.446497 6.619578 7.003599 1.412747 1.413323 7.251602 0.000000 2.958079 2.636013 6.591760 1.106639 2.148976 2.149137 2.138280 2.688615 3.375366 2.691478 3.418317 4.062925 4.551308 4.082817 4.595952 4.801527 4.862540 0.000000 2.434332 4.470552 6.955043 2.217380 2.888467 2.816378 1.100790 4.282663 2.850215 3.792170 3.235439 5.297615 4.213181 4.829973 4.391333 5.245133 5.074927 3.087319 0.000000 2.418482 3.022658 8.084127 2.187426 3.539437 2.666762 1.099151 4.695079 4.096283 2.991239 3.696743 5.968361 5.506140 4.147909 4.679827 6.282433 4.868841 2.471676 1.803079 0.000000 4.894481 4.389160 4.962511 2.714022 2.179619 3.180352 4.201005 1.096597 3.429977 3.924006 3.755387 2.166072 3.917550 4.944990 4.809320 3.415489 5.322288 2.513524 4.788844 4.816407 0.000000 3.048447 5.916416 4.954044 2.835606 2.185657 3.762596 2.669396 3.434880 1.094253 5.098886 3.790959 3.921413 2.159040 6.158630 5.108287 3.410905 6.157987 3.720167 2.194036 3.735354 4.347815 0.000000 5.032153 4.990546 5.748859 2.764532 2.621299 2.168400 3.464740 3.313598 2.870252 3.407668 1.095356 4.056306 3.699090 3.916369 2.174745 4.197237 3.438030 3.745736 3.139976 4.083286 3.777753 3.092683 0.000000 6.380379 6.886804 2.927210 4.717402 3.461397 5.264369 6.019367 2.184464 3.921383 6.241028 5.334698 1.093759 3.446532 7.117773 6.328697 2.178739 7.154156 4.775259 6.331778 6.872767 2.503945 5.015037 4.895822 0.000000 5.101734 7.936437 2.924000 4.777938 3.456824 5.620252 5.060774 3.914660 2.185369 7.024355 5.341565 3.446158 1.093742 7.991580 6.539021 2.175412 7.776774 5.499122 4.675640 6.153097 5.011207 2.490761 4.370087 4.345827 0.000000 6.960407 2.876642 10.031497 4.763110 5.934474 3.463849 5.297341 6.243346 7.013910 2.172874 3.914686 7.501925 8.162216 1.093682 3.442770 8.354321 2.186904 4.768373 5.701798 4.768969 5.711119 7.158596 5.009867 7.963625 9.041314 0.000000 7.174353 5.726355 7.716152 4.753887 4.984157 3.457772 5.371303 5.388414 5.368065 3.890290 2.173808 6.088831 6.071328 3.438189 1.094957 6.384226 2.179375 5.547401 5.041323 5.586058 5.509737 5.505344 2.500852 6.681884 6.657460 4.352524 0.000000 7.954513 4.949906 9.671395 5.499700 6.258018 3.958984 6.087142 6.568613 7.035342 3.422172 3.442633 7.557489 7.971829 2.173072 2.185083 8.187208 1.094946 5.936040 6.077414 5.864530 6.292851 7.168009 4.347705 8.029580 8.712488 2.516325 2.521165 0.000000 C14H11Cl3 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 0 274.50879999999984 AuxInfo=1/0/N:15,17,11,14,8,9,12,13,7,5,16,6,4,10,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s2s6;s6;s8;s9;s10;s11;s3s12s13;s14s15;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4820353 0.1916999 0.1574482 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= 9316 NPrTT= 45537 LenC2= 8108 LenP2D= 25786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.96D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1919.02249470218 -1919.06507440256 -0.042579700376 -1919.23431365081 -0.169239248256 -1919.23452115509 -0.000207504281 -1919.27836249517 -0.043841340073 -1919.27911067586 -0.000748180698 -1919.27923249283 -0.000121816965 -1919.27926895357 -0.000036460745 -1919.27927101776 -0.000002064186 -1919.27935795403 -0.000086936272 -1919.27935821461 -0.000000260582 -1919.27935803692 0.000000177691 -1919.27935839679 -0.000000359865 -1919.27935840541 -0.000000008617 -1919.27935840582 -0.000000000416 -1919.27935840586 -0.000000000040 -1919.27935840587 -0.000000000008 -1919.27935841 17 1.912537965875e+03 -7.388531140102e+03 2.127860685411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752312. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 3.93D+02 7.29D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 6.43D+01 1.18D+00. 84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 5.05D-01 9.56D-02. 84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 6.40D-04 3.44D-03. 70 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 1.28D-07 2.38D-05. 10 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 2.00D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 4.12D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.233 -3.945 163.632 12.808 9.804 130.744 390.939 2.527 295.237 46.762 24.539 263.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1883S 2017-06-21T18:14:08.000+02:00 -100.71771 -100.70519 -100.68781 -9.98261 -9.97272 -9.96474 -9.94877 -9.94325 -9.93451 -9.93377 -9.93184 -9.92940 -9.92802 -9.92691 -9.92673 -9.92425 -9.92354 -9.19669 -9.18421 -9.16650 -7.02221 -7.00994 -7.00887 -7.00849 -6.99627 -6.99591 -6.99223 -6.97867 -6.97846 -0.83015 -0.81538 -0.78767 -0.77328 -0.76301 -0.73107 -0.69655 -0.68943 -0.68075 -0.65234 -0.59123 -0.57134 -0.56712 -0.55288 -0.52981 -0.48358 -0.47218 -0.44746 -0.43601 -0.42829 -0.41931 -0.41390 -0.40781 -0.39757 -0.39464 -0.38543 -0.36740 -0.35866 -0.35444 -0.34996 -0.33794 -0.32862 -0.32292 -0.31754 -0.30361 -0.29140 -0.28151 -0.27108 -0.25902 -0.25483 -0.24762 -0.24260 -0.23593 -0.22193 -0.07008 -0.06327 -0.05639 -0.05038 -0.03194 -0.01811 -0.01718 0.07018 0.07158 0.07854 0.09498 0.09944 0.10952 0.11567 0.12182 0.12712 0.13642 0.14037 0.15009 0.15557 0.16602 0.17137 0.18762 0.19038 0.20773 0.21526 0.22153 0.23136 0.23948 0.24372 0.25406 0.26275 0.28049 0.28247 0.29646 0.30091 0.31417 0.32399 0.32670 0.33351 0.33712 0.34167 0.35061 0.35382 0.35685 0.37073 0.37863 0.37995 0.38136 0.39013 0.40146 0.40325 0.41147 0.41235 0.42320 0.42516 0.44146 0.45178 0.47163 0.47395 0.47763 0.48941 0.51440 0.51749 0.52708 0.52837 0.55194 0.57876 0.59444 0.59879 0.60591 0.62696 0.63488 0.64492 0.66373 0.67050 0.68649 0.69365 0.70244 0.72184 0.72432 0.72983 0.74472 0.76263 0.77974 0.79468 0.84665 0.86178 0.88968 0.89382 0.90146 0.92002 0.94223 0.94927 0.96756 0.97210 1.00739 1.02867 1.03747 1.05465 1.07352 1.11961 1.13619 1.14290 1.15019 1.18126 1.18331 1.23363 1.28004 1.32026 1.34227 1.42332 1.45185 1.48336 5.87234 5.87329 5.89945 5.90384 5.90646 5.91022 5.91450 5.93034 5.93970 8.68936 8.80083 8.84399 22.25472 22.34942 22.50804 22.52791 22.55066 22.55817 22.56113 22.62450 22.64522 22.66479 22.68481 22.69467 22.76063 22.76781 217.56616 217.70190 217.75196 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 Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H H -0.048794 -0.056729 -0.056969 -0.312515 0.499683 0.581427 -0.682486 -0.386281 -0.384028 -0.370483 -0.361545 -0.220876 -0.227995 -0.231645 -0.235343 -0.112535 -0.230501 0.273175 0.263206 0.301476 0.243497 0.249653 0.260884 0.255781 0.255538 0.259371 0.235928 0.239108 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 Cl Cl Cl C C C C C C C C C C C C C C -0.048794 -0.056729 -0.056969 -0.039340 0.499683 0.581427 -0.117805 -0.142783 -0.134375 -0.370483 -0.100661 0.034905 0.027543 0.027726 0.000584 -0.112535 0.008607 0.00000 9.65212850e-01 -1.18915507e+00 -5.81265552e-01 2.28232855e+02 -3.94529414e+00 1.63632458e+02 1.28079821e+01 9.80427291e+00 1.30744308e+02 -5.2183 -2.8695 -0.0026 -0.0024 -0.0013 4.6877 26.4221 33.3137 40.3372 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3546 33.2087 40.3143 72.4986 76.2976 133.7226 144.0173 165.1319 191.3659 207.1183 267.6393 299.8190 306.4067 340.0431 391.3590 404.0785 407.3267 451.7472 480.9264 495.4126 536.4167 593.8532 625.4417 642.5371 657.6593 681.5575 723.6974 736.8177 761.3209 766.1446 817.0080 830.0546 854.3754 874.1642 940.3452 952.4063 956.9965 967.7275 992.3646 1000.9221 1012.5652 1038.0735 1047.5107 1076.8383 1111.4008 1119.8962 1153.9034 1172.3130 1186.7172 1192.5026 1212.5757 1236.6872 1278.9816 1299.0151 1300.9547 1336.3291 1369.5643 1382.0275 1398.8377 1425.2145 1455.7947 1459.1295 1482.4702 1572.9608 1587.4917 1600.0918 1603.8456 3014.5021 3059.1330 3130.5689 3135.4480 3139.3480 3147.1358 3150.2336 3161.9574 3169.2070 3173.9275 3176.5037 8.5218 4.8489 8.6365 9.5418 7.0286 8.6494 5.2750 10.8489 4.0730 6.0161 5.8716 4.6693 6.2097 7.0213 8.4733 5.2792 2.9332 3.5508 4.1346 3.5479 3.7635 6.0211 6.8749 3.9465 6.4207 5.2510 3.9995 3.9162 2.6819 1.4095 2.1109 1.2557 2.1917 1.4451 1.7680 1.3941 1.3842 1.3770 1.3421 4.1343 6.8691 2.3953 3.5863 2.5820 1.3169 1.7585 1.1966 1.1307 2.0491 1.1337 2.3011 1.3786 1.2969 1.2683 1.2879 1.7404 6.6936 5.1037 2.4341 2.1592 2.0944 1.1920 2.3656 6.0903 7.2622 6.7652 6.2715 1.0824 1.0576 1.0899 1.0863 1.1095 1.0902 1.0884 1.0950 1.0954 1.0968 1.0998 0.0035 0.0032 0.0083 0.0295 0.0241 0.0911 0.0645 0.1743 0.0879 0.1521 0.2478 0.2473 0.3435 0.4783 0.7646 0.5079 0.2867 0.4269 0.5634 0.5131 0.6380 1.2511 1.5845 0.9600 1.6362 1.4371 1.2341 1.2527 0.9159 0.4875 0.8302 0.5098 0.9426 0.6506 0.9211 0.7450 0.7469 0.7598 0.7787 2.4403 4.1495 1.5208 2.3185 1.7640 0.9584 1.2994 0.9388 0.9156 1.7002 0.9498 1.9935 1.2422 1.2500 1.2610 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