Gaussian 09 GINC-KIMIK2028 CBGUSER 000271793 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 365.9602699999998 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,7,5,6,4,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s5;s3s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15956.inp" -scrdir="/scratch/" chk=000271793.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 000271793 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 28 127 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 1 126.9004000 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 5 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 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 8 9 5 6 7 18 8 10 9 11 19 20 12 13 14 21 15 22 16 23 17 24 16 25 17 26 27 28 2.1619 1.7269 1.7277 1.5155 1.5204 1.5261 1.1327 1.4055 1.4032 1.4036 1.4038 1.0994 1.1043 1.3965 1.3971 1.398 1.0911 1.3973 1.0915 1.3971 1.0902 1.397 1.0903 1.3982 1.0895 1.3988 1.0896 1.0891 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 1 4 4 19 2 2 5 3 3 6 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 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 10 10 9 11 11 4 19 20 19 20 20 5 12 12 6 13 13 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 111.1335 114.6869 106.7501 107.6567 108.9671 107.4773 119.7622 122.8034 117.4337 120.9777 121.406 117.6106 112.5876 106.8304 105.1525 112.8694 111.1088 107.8531 119.896 117.7052 122.3966 120.1126 117.6277 122.2571 120.8943 120.1798 118.9239 120.8588 119.7232 119.4159 119.0109 120.3514 120.6376 119.0406 120.3457 120.6137 120.4656 119.6401 119.8938 120.3744 119.7247 119.9006 119.7883 119.9437 120.268 119.85 119.9205 120.2295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 8 8 4 4 11 11 4 4 9 9 2 2 5 5 3 3 6 6 5 5 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 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 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 1 19 20 1 19 20 1 19 20 2 12 2 12 14 21 14 21 3 13 3 13 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 76.4461 -103.2433 -161.1709 19.1396 -42.2548 138.0557 -151.5148 29.3702 82.1185 -96.9965 -34.1557 146.7293 64.2447 -56.8073 -178.1055 -171.5095 67.4385 -53.8598 -54.2627 -175.3146 63.3871 -1.3667 179.1775 178.3392 -1.1166 -179.1931 0.3008 1.1106 -179.3955 -0.8432 179.7646 178.3044 -1.0878 -179.9445 -0.4637 0.9118 -179.6074 -179.0734 0.9696 0.3937 -179.5632 -178.8589 1.1769 0.5477 -179.4165 -0.4063 179.3283 -179.9064 -0.1719 -0.2175 179.5996 -179.6999 0.1172 0.3586 -179.6653 -179.6846 0.2915 0.1897 -179.8208 -179.8462 0.1433 -0.3523 179.6716 179.9138 -0.0622 -0.3503 179.6602 179.833 -0.1565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8646 NPrTT= 42278 LenC2= 7933 LenP2D= 25734. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 6.43D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00492 0.00582 0.00826 0.01415 0.01468 0.01986 0.02049 0.02073 0.02084 0.02096 0.02106 0.02113 0.02113 0.02115 0.02119 0.02121 0.02123 0.02125 0.02127 0.02131 0.02593 0.04157 0.05135 0.05434 0.05850 0.06588 0.12292 0.14973 0.15506 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16024 0.16052 0.16568 0.18336 0.20035 0.21814 0.22001 0.22509 0.22776 0.23163 0.24498 0.24930 0.25073 0.25269 0.25670 0.27526 0.29737 0.30486 0.31177 0.32356 0.32746 0.33281 0.33859 0.34665 0.34728 0.34787 0.34856 0.34871 0.34891 0.34911 0.34937 0.41571 0.41680 0.41887 0.42463 0.44364 0.45402 0.45541 0.45849 0.45935 0.46059 0.46119 0.48857 RFO step: Lambda=-2.33921318D-08. 1 2 0.00078611 0.00000033 0.00000022 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 4.20307 3.46037 3.46637 2.88705 2.91628 2.91634 2.08986 2.67882 2.68202 2.67710 2.68353 2.07981 2.07721 2.65929 2.65924 2.66794 2.06828 2.66637 2.06973 2.66985 2.06678 2.67005 2.06694 2.66870 2.06914 2.67022 2.06927 2.06926 2.06926 1.95801 2.02078 1.88678 1.85079 1.86896 1.87137 2.10906 2.14377 2.03019 2.12635 2.11991 2.03593 1.98119 1.83750 1.80411 1.98538 1.92803 1.91721 2.09032 2.04366 2.14920 2.09273 2.04407 2.14639 2.12652 2.08258 2.07386 2.12222 2.06933 2.09145 2.07719 2.09434 2.11165 2.07617 2.09587 2.11115 2.09535 2.09020 2.09761 2.09548 2.09117 2.09652 2.08792 2.08872 2.10654 2.09011 2.08722 2.10585 1.35750 -1.76397 -2.79814 0.36356 -0.69931 2.46240 -2.61379 0.57722 1.44755 -1.64463 -0.54642 2.64459 1.13925 -0.96151 -3.12696 -2.96024 1.22218 -0.94326 -0.96793 -3.06868 1.04906 0.01843 -3.12362 3.14116 -0.00088 3.12313 -0.04175 0.00080 3.11912 0.03199 -3.10833 3.12643 -0.01390 3.10346 -0.05934 0.00884 3.12922 -3.14058 0.00421 0.00145 -3.13694 -3.12986 0.01229 0.01050 -3.13053 -0.00131 3.13269 -3.11974 0.01426 -0.00071 3.13569 -3.12083 0.01558 -0.00189 -3.13814 3.13647 0.00022 -0.00161 -3.14077 3.13942 0.00026 0.00184 3.13804 -3.13213 0.00407 -0.00308 3.13605 -3.13947 -0.00034 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00012 0.00011 0.00009 -0.00005 0.00006 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00006 0.00008 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00008 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00027 0.00024 0.00016 0.00012 0.00015 0.00011 0.00059 0.00053 0.00069 0.00062 0.00069 0.00062 0.00011 0.00017 0.00007 0.00004 0.00010 0.00000 0.00009 0.00015 0.00006 0.00010 0.00001 0.00013 0.00004 -0.00004 -0.00008 -0.00008 -0.00011 0.00025 -0.00006 0.00031 0.00000 -0.00004 -0.00001 -0.00010 -0.00007 -0.00006 -0.00007 0.00003 0.00002 -0.00022 -0.00019 0.00008 0.00011 0.00005 0.00003 0.00008 0.00006 0.00011 0.00007 0.00009 0.00005 -0.00006 -0.00004 -0.00005 -0.00003 -0.00007 -0.00005 -0.00010 -0.00009 0.00002 0.00001 0.00005 0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00008 0.00000 0.00011 -0.00001 -0.00004 -0.00003 -0.00004 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00010 0.00014 -0.00005 -0.00004 -0.00006 0.00008 -0.00003 0.00003 0.00001 -0.00002 0.00008 0.00009 0.00009 -0.00011 0.00000 -0.00014 -0.00007 0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00006 -0.00005 -0.00016 0.00006 0.00007 0.00029 -0.00003 0.00018 0.00044 0.00021 0.00028 0.00006 0.00028 0.00006 -0.00025 -0.00035 -0.00008 -0.00010 -0.00020 0.00007 -0.00011 -0.00021 0.00006 0.00003 0.00011 -0.00017 -0.00009 -0.00010 -0.00002 0.00010 0.00019 0.00010 -0.00011 0.00032 0.00011 0.00005 0.00019 -0.00017 -0.00003 0.00009 0.00001 0.00001 -0.00007 -0.00020 -0.00024 0.00000 -0.00004 -0.00004 -0.00001 -0.00013 -0.00009 0.00011 0.00004 -0.00003 -0.00010 0.00006 -0.00001 0.00014 0.00007 -0.00007 0.00003 -0.00002 0.00007 -0.00004 0.00003 -0.00008 -0.00001 0.00001 -0.00009 0.00008 -0.00001 0.00013 0.00003 0.00009 0.00006 0.00004 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00007 0.00008 0.00003 -0.00004 -0.00002 0.00005 -0.00003 0.00001 0.00004 -0.00004 0.00006 0.00006 0.00009 -0.00011 -0.00002 -0.00006 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00012 0.00030 0.00023 0.00041 0.00012 0.00030 0.00103 0.00074 0.00097 0.00068 0.00097 0.00068 -0.00014 -0.00018 -0.00001 -0.00007 -0.00010 0.00007 -0.00002 -0.00005 0.00012 0.00013 0.00012 -0.00004 -0.00005 -0.00015 -0.00009 0.00003 0.00008 0.00035 -0.00017 0.00063 0.00011 0.00001 0.00018 -0.00026 -0.00010 0.00003 -0.00006 0.00004 -0.00005 -0.00042 -0.00043 0.00008 0.00007 0.00001 0.00002 -0.00005 -0.00004 0.00022 0.00011 0.00006 -0.00006 0.00000 -0.00006 0.00009 0.00004 -0.00013 -0.00002 -0.00012 -0.00001 -0.00002 0.00004 -0.00003 0.00002 -0.00002 -0.00012 0.00010 -0.00001 4.20320 3.46040 3.46646 2.88711 2.91632 2.91631 2.08984 2.67881 2.68203 2.67707 2.68352 2.07977 2.07718 2.65926 2.65921 2.66792 2.06826 2.66637 2.06972 2.66981 2.06680 2.67003 2.06694 2.66872 2.06914 2.67022 2.06928 2.06926 2.06925 1.95802 2.02077 1.88671 1.85087 1.86899 1.87133 2.10903 2.14382 2.03017 2.12636 2.11995 2.03589 1.98125 1.83755 1.80420 1.98527 1.92801 1.91716 2.09029 2.04365 2.14925 2.09270 2.04404 2.14644 2.12651 2.08260 2.07385 2.12223 2.06932 2.09145 2.07717 2.09433 2.11168 2.07615 2.09585 2.11119 2.09536 2.09021 2.09760 2.09548 2.09118 2.09651 2.08792 2.08872 2.10653 2.09011 2.08724 2.10584 1.35762 -1.76367 -2.79792 0.36397 -0.69919 2.46270 -2.61276 0.57796 1.44852 -1.64395 -0.54545 2.64527 1.13910 -0.96169 -3.12697 -2.96031 1.22208 -0.94320 -0.96794 -3.06874 1.04917 0.01856 -3.12350 3.14113 -0.00093 3.12298 -0.04184 0.00083 3.11920 0.03234 -3.10850 3.12705 -0.01378 3.10348 -0.05917 0.00858 3.12912 -3.14056 0.00414 0.00149 -3.13699 -3.13028 0.01186 0.01058 -3.13046 -0.00131 3.13271 -3.11979 0.01422 -0.00049 3.13580 -3.12077 0.01552 -0.00189 -3.13820 3.13656 0.00026 -0.00174 -3.14079 3.13930 0.00025 0.00182 3.13807 -3.13216 0.00409 -0.00310 3.13592 -3.13938 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.004036 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.234949e-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 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 8 9 5 6 7 18 8 10 9 11 19 20 12 13 14 21 15 22 16 23 17 24 16 25 17 26 27 28 2.2242 1.8311 1.8343 1.5278 1.5432 1.5433 1.1059 1.4176 1.4193 1.4167 1.4201 1.1006 1.0992 1.4072 1.4072 1.4118 1.0945 1.411 1.0953 1.4128 1.0937 1.4129 1.0938 1.4122 1.0949 1.413 1.095 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 1 1 4 4 19 2 2 5 3 3 6 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 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 10 10 9 11 11 4 19 20 19 20 20 5 12 12 6 13 13 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 112.1855 115.7821 108.1044 106.0427 107.0837 107.2214 120.84 122.8291 116.3216 121.8311 121.4617 116.6504 113.5136 105.2808 103.3678 113.754 110.468 109.8483 119.7667 117.0932 123.1401 119.9046 117.1164 122.979 121.8404 119.3232 118.8232 121.5941 118.5637 119.831 119.0143 119.9968 120.9886 118.9556 120.0845 120.9599 120.0548 119.7598 120.184 120.062 119.8153 120.122 119.6287 119.6748 120.6958 119.7547 119.5888 120.6564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 4 4 8 8 4 4 11 11 4 4 9 9 2 2 5 5 3 3 6 6 5 5 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 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 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 1 19 20 1 19 20 1 19 20 2 12 2 12 14 21 14 21 3 13 3 13 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 77.7793 -101.0682 -160.3218 20.8307 -40.0673 141.0852 -149.759 33.0723 82.9385 -94.2302 -31.3076 151.5238 65.274 -55.0906 -179.1615 -169.6095 70.0259 -54.045 -55.4581 -175.8226 60.1065 1.0559 -178.9702 179.9754 -0.0507 178.9419 -2.3918 0.0459 178.7122 1.8331 -178.0941 179.131 -0.7962 177.8153 -3.4002 0.5067 179.2912 -179.9423 0.241 0.0832 -179.7336 -179.3277 0.7044 0.6015 -179.3664 -0.0752 179.4898 -178.748 0.8171 -0.0409 179.6618 -178.8103 0.8924 -0.1082 -179.8023 179.7067 0.0126 -0.0921 -179.9526 179.8755 0.015 0.1054 179.7963 -179.4577 0.2331 -0.1767 179.6823 -179.8785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.9602699999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,7,5,6,4,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s5;s3s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.393161 0.000000 4.829255 4.308117 0.000000 3.088231 3.024172 3.059007 0.000000 3.525400 2.716096 4.468884 1.515533 0.000000 4.443296 3.320809 2.718162 1.520445 2.504033 0.000000 2.161907 4.508882 3.441402 1.526071 2.560794 2.459310 0.000000 4.599775 1.726938 4.960467 2.527228 1.405468 3.211560 3.839207 0.000000 5.139501 3.890121 1.727744 2.545312 3.770526 1.403579 3.225513 4.297919 0.000000 3.579322 4.000473 5.620299 2.563200 1.403196 3.484703 2.951251 2.400317 4.843727 0.000000 5.377490 3.871180 4.003728 2.550843 2.883173 1.403782 3.368219 3.486283 2.401451 3.511243 0.000000 5.489228 2.678636 6.354085 3.829948 2.455364 4.486544 4.995280 1.396519 5.629449 2.801057 4.479832 0.000000 6.476244 4.796372 2.678748 3.843309 4.909854 2.452571 4.471122 5.320900 1.397100 5.907269 2.800625 6.557584 0.000000 4.652187 4.495463 6.880216 3.843603 2.436724 4.679165 4.335964 2.769028 6.053470 1.397952 4.490653 2.418202 7.040188 0.000000 6.661479 4.774706 4.498544 3.836672 4.252540 2.436209 4.566206 4.677815 2.771399 4.858114 1.397266 5.588694 2.419354 5.734901 0.000000 5.504892 3.980365 7.196304 4.342274 2.827340 5.092699 5.190762 2.407222 6.388927 2.427163 4.907869 1.397127 7.327401 1.398159 6.063863 0.000000 7.137134 5.177936 3.980848 4.344979 5.098790 2.824585 5.021297 5.474168 2.407966 5.907814 2.425984 6.534226 1.396984 6.899005 1.398761 7.181198 0.000000 3.147102 2.646641 2.624669 1.132712 2.137604 2.171249 2.156437 2.675051 2.698085 3.352889 3.405017 4.027457 4.066863 4.500862 4.561897 4.773055 4.828286 0.000000 2.694231 5.156533 4.276858 2.200373 2.843241 2.798009 1.099401 4.232130 3.727415 2.775711 3.271342 5.229461 4.782018 4.121466 4.422535 5.179399 5.067629 3.104069 0.000000 2.672353 5.042006 2.840943 2.182266 3.511446 2.662302 1.104321 4.681612 2.934621 4.035360 3.722525 5.932890 4.106911 5.426775 4.696696 6.239785 4.859081 2.521304 1.781189 0.000000 3.227694 4.881441 5.719121 2.792399 2.167643 3.666769 2.600690 3.399191 4.974178 1.091065 3.699029 3.891892 6.021143 2.149434 5.002610 3.406872 6.028061 3.704227 2.096732 3.653732 0.000000 5.315706 4.021545 4.879864 2.759537 2.545469 2.163646 3.510846 3.189284 3.396998 2.802935 1.091499 3.929335 3.892040 3.609044 2.154491 4.106021 3.409973 3.743990 3.208367 4.127734 3.035484 0.000000 6.409114 2.812544 6.920051 4.689835 3.437767 5.233321 5.954190 2.162711 6.245507 3.891166 5.219823 1.090168 7.088535 3.411249 6.192507 2.166286 7.059415 4.724215 6.259815 6.834631 4.982045 4.752404 0.000000 7.150690 5.505345 2.811806 4.708338 5.868411 3.435385 5.246505 6.227819 2.163288 6.918560 3.890883 7.491022 1.090307 8.074435 3.412218 8.330851 2.166020 4.756675 5.638141 4.712381 7.016157 4.982325 7.961619 0.000000 5.098319 5.584969 7.774520 4.717113 3.418766 5.534470 4.956068 3.858547 6.925816 2.155887 5.244574 3.405529 7.880318 1.089529 6.434922 2.158787 7.662518 5.439696 4.559264 6.047199 2.464485 4.282616 4.312874 8.930612 0.000000 7.456663 5.477671 5.588093 4.705929 4.876727 3.419149 5.397855 5.234843 3.860992 5.274840 2.156235 5.935321 3.406509 5.964359 1.089599 6.272408 2.159460 5.506260 5.095316 5.615279 5.413198 2.473616 6.501145 4.313470 6.556118 0.000000 6.433948 4.836594 8.265625 5.431244 3.916361 6.148337 6.248420 3.397208 7.440729 3.414229 5.871320 2.157996 8.331276 2.162375 6.949943 1.089051 8.109293 5.835789 6.188278 7.309604 4.302881 5.016097 2.496293 9.338125 2.490107 7.048668 0.000000 8.201155 6.092305 4.836481 5.434226 6.152224 3.913829 6.073696 6.462864 3.397953 6.922895 3.413212 7.456843 2.157798 7.857335 2.162686 8.103340 1.089265 5.894485 6.070772 5.854980 7.030590 4.307564 7.917168 2.495551 8.589350 2.490333 8.985432 0.000000 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0.11082 0.22234 0.02330 1.17435 0.81379 0.74336 0.71628 0.96232 0.80457 0.83551 0.13627 0.04653 0.18375 1.17435 0.81397 0.75243 0.54221 0.88572 0.82537 0.92054 0.07562 0.19454 0.19204 1.17435 0.81395 0.75351 0.54784 0.94062 0.88484 0.80466 0.15074 0.06530 0.22402 1.17435 0.81402 0.75260 0.51417 0.87209 0.82454 0.93481 0.04369 0.17666 0.13606 1.17435 0.81403 0.75347 0.50817 0.91966 0.89240 0.81884 0.12126 0.03935 0.19499 1.17437 0.81410 0.75346 0.52379 0.88771 0.81561 0.92361 0.11449 0.15245 0.10378 1.17437 0.81411 0.75470 0.51630 0.90702 0.91037 0.80830 -0.01613 0.17313 0.20410 1.17439 0.81413 0.75558 0.53017 0.89755 0.82066 0.90284 0.16002 0.19361 -0.02057 1.17439 0.81413 0.75613 0.52951 0.92852 0.89284 0.79862 0.09874 0.08090 0.15552 0.49442 0.21615 0.51187 0.19976 0.50729 0.16498 0.51897 0.22152 0.51604 0.22011 0.51413 0.23031 0.51403 0.22939 0.51829 0.24720 0.51803 0.24691 0.51787 0.24456 0.51773 0.24345 0.3790 -3.1371 -1.7129 3.5943 -114.4858 -131.3189 -127.0860 2.2955 0.2651 2.0106 9.8111 -7.0220 -2.7891 2.2955 0.2651 2.0106 28.0348 -216.4143 -17.8346 10.8579 -100.5499 -2.0394 -4.6842 -67.9473 -0.0407 3.6942 -3463.2044 -2746.0945 -1216.4808 105.3033 -79.3984 40.2880 247.5288 -116.2637 198.3014 -1004.9948 -827.2054 -667.2317 61.1591 -84.4017 52.2443 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 0 365.9602699999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,7,5,6,4,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s5;s3s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522338 0.000000 4.931268 4.324657 0.000000 3.172926 3.122374 3.157786 0.000000 3.644819 2.817815 4.556792 1.527762 0.000000 4.524672 3.477283 2.821840 1.543229 2.548758 0.000000 2.224167 4.613438 3.562079 1.543260 2.601289 2.465672 0.000000 4.720531 1.831150 5.032490 2.562038 1.417573 3.291926 3.893258 0.000000 5.221540 4.012700 1.834323 2.587392 3.822726 1.416661 3.254379 4.378008 0.000000 3.736279 4.114239 5.744760 2.588317 1.419264 3.523148 3.011161 2.409983 4.899128 0.000000 5.462365 4.127398 4.121277 2.585677 2.963715 1.420062 3.358712 3.631305 2.414172 3.553421 0.000000 5.645001 2.771395 6.433672 3.875741 2.484142 4.565009 5.066568 1.407236 5.708680 2.817768 4.618470 0.000000 6.549749 4.979505 2.774541 3.896901 4.985259 2.481422 4.489525 5.442635 1.407210 5.971970 2.821059 6.676171 0.000000 4.837030 4.624032 7.011290 3.888370 2.474204 4.733092 4.412123 2.793545 6.120941 1.411813 4.552209 2.441969 7.118779 0.000000 6.742102 5.072426 4.629114 3.889560 4.349205 2.471215 4.559832 4.852765 2.795472 4.910089 1.410982 5.759070 2.444312 5.805023 0.000000 5.692235 4.095928 7.308209 4.395244 2.867878 5.162759 5.274156 2.430028 6.465803 2.446356 5.010555 1.412825 7.428223 1.412216 6.185434 0.000000 7.213941 5.443140 4.098807 4.405500 5.194550 2.862815 5.026665 5.638770 2.429361 5.972336 2.446420 6.694669 1.412929 6.979932 1.413017 7.303085 0.000000 3.230956 2.709200 2.640311 1.105905 2.146425 2.146464 2.148317 2.716321 2.689179 3.384098 3.412356 4.091417 4.077783 4.564191 4.588739 4.849288 4.855656 0.000000 2.729192 5.293234 4.435757 2.227393 2.889532 2.831360 1.100586 4.293345 3.784766 2.828094 3.273405 5.301422 4.827416 4.182891 4.424743 5.253275 5.090443 3.099632 0.000000 2.699201 5.112614 2.956353 2.185476 3.536281 2.647353 1.099212 4.718661 2.942797 4.087034 3.689963 5.986934 4.099323 5.494208 4.663757 6.309788 4.835240 2.485419 1.800297 0.000000 3.355552 4.991388 5.854426 2.803343 2.175703 3.690433 2.643678 3.409626 5.021259 1.094486 3.707219 3.911951 6.069005 2.163570 5.016812 3.429650 6.062848 3.713517 2.133739 3.699448 0.000000 5.398750 4.267573 4.989195 2.772752 2.611690 2.168748 3.491995 3.321134 3.408284 2.825461 1.095252 4.062697 3.916200 3.656265 2.174380 4.201680 3.437546 3.741127 3.194642 4.092962 3.019874 0.000000 6.555588 2.870457 6.975349 4.733503 3.464414 5.314700 6.022148 2.171503 6.324038 3.911275 5.375081 1.093695 7.216741 3.440741 6.391304 2.187097 7.243689 4.786281 6.332417 6.883106 5.005498 4.903769 0.000000 7.214270 5.652293 2.874736 4.759685 5.937519 3.462922 5.269109 6.336687 2.172484 6.984152 3.914687 7.598648 1.093776 8.153002 3.442589 8.426539 2.186955 4.764349 5.690550 4.712764 7.069341 5.009802 8.075883 0.000000 5.287721 5.718947 7.915872 4.761278 3.458481 5.580962 5.031476 3.888421 6.988273 2.174106 5.283534 3.436667 7.946031 1.094943 6.475195 2.179024 7.719461 5.503996 4.614559 6.118059 2.483018 4.305332 4.351903 8.999172 0.000000 7.534349 5.805867 5.724108 4.758866 4.979335 3.456990 5.385298 5.427147 3.890456 5.322426 2.174011 6.128775 3.438161 6.031588 1.095010 6.404958 2.179136 5.539664 5.083991 5.577466 5.415792 2.500298 6.734200 4.352370 6.585437 0.000000 6.636237 4.945362 8.378302 5.490171 3.962868 6.220710 6.340695 3.423090 7.518604 3.442989 5.974843 2.174152 8.432337 2.184535 7.072049 1.095007 8.231521 5.921083 6.269875 7.388484 4.337151 5.114370 2.518084 9.433912 2.521716 7.183303 0.000000 8.274233 6.374332 4.947648 5.500466 6.257833 3.957796 6.079093 6.643635 3.422036 6.994779 3.442633 7.636856 2.173314 7.946980 2.184836 8.239742 1.095004 5.928755 6.092978 5.829586 7.069923 4.347178 8.127446 2.516332 8.651889 2.520875 9.123101 0.000000 0.2936078 0.2099279 0.1557021 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 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 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= 8646 NPrTT= 42278 LenC2= 7896 LenP2D= 25520. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 6.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1470.41771672193 -1470.46958324794 -0.051866526001 -1470.67586194334 -0.206278695406 -1470.68282014387 -0.006958200528 -1470.71088649191 -0.028066348040 -1470.71153695479 -0.000650462883 -1470.71160985945 -0.000072904660 -1470.71161961357 -0.000009754122 -1470.71162337180 -0.000003758223 -1470.71162341999 -0.000000048190 -1470.71162343581 -0.000000015820 -1470.71162343733 -0.000000001521 -1470.71162343739 -0.000000000062 -1470.71162343742 -0.000000000028 -1470.71162344 14 1.458125273626e+03 -6.181434058525e+03 1.891719523641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 939524096 MDV= 698569455 LenX= 698569455 LenY= 698525333 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.49127470e-01 -1.23422771e+00 -6.73915271e-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 53 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 -0.008674169 0.012396269 -0.000192370 0.025317067 0.001714348 0.039124141 0.004530275 0.041167025 0.022684695 -0.005657036 0.007206037 0.014038531 0.003122997 0.005225502 -0.000819495 -0.003512032 0.002302291 0.002134253 0.012971069 -0.000623515 -0.006815721 -0.017041667 -0.002183653 -0.022041318 0.001121446 -0.024868410 -0.013118612 0.000968437 0.001609125 -0.005955221 -0.004752811 -0.003841310 -0.004975879 -0.003823446 -0.004367266 0.004937112 0.007134131 0.000401352 0.002493483 -0.006165838 -0.000818717 -0.010316152 -0.000945111 -0.009498350 -0.005855088 -0.008412420 -0.004907848 -0.000237954 0.007699693 -0.006413585 -0.000641371 0.002821735 -0.006923946 -0.012929757 -0.001170707 -0.000536785 -0.001292737 -0.002764082 -0.000862661 0.001465503 0.000164427 0.001462574 -0.001190314 -0.002395048 -0.000055702 0.000195025 0.000002429 -0.000991995 0.002638824 0.001954877 0.001462639 0.001294183 -0.002265501 -0.000302534 -0.003222952 -0.000194362 -0.003390934 -0.001869568 -0.003472977 -0.002250978 0.000411483 0.003438626 -0.002108972 0.000057277 0.041167025 0.009618304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1470.72529019671 -1470.72531025088 -0.000020054169 -1470.72531026152 -0.000000010635 -1470.72531033836 -0.000000076844 -1470.72531038192 -0.000000043557 -1470.72531038455 -0.000000002638 -1470.72531038460 -0.000000000049 -1470.72531038459 0.000000000013 -1470.72531038 8 1.457245728161e+03 -6.125893509106e+03 1.864481244963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 939524096 MDV= 698569455 LenX= 698569455 LenY= 698525333 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= 21945 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.49290 1.28376 1.36547 1.01887 2.06080 -0.36752 0.97633 1.79617 0.00869 -0.04094 -0.05804 -0.02924 0.02384 0.04472 -0.09234 0.09452 0.04433 -0.07532 0.06351 0.09415 -0.04913 0.01366 -0.06562 -0.01583 0.02033 -0.02922 -0.02561 0.05286 -0.06254 -0.03149 -0.01857 -0.02185 0.02035 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.03635 0.95049 0.91191 0.85850 1.05775 0.62181 0.55687 0.85627 0.03193 0.02793 0.04192 0.74384 1.22401 0.97483 1.00979 1.08924 0.93125 1.79729 1.80244 1.78769 0.22773 0.22757 0.22853 0.85360 0.91654 0.73116 0.85759 0.96616 0.68061 0.74384 1.22401 0.97485 1.00979 1.08881 0.93282 1.80296 1.78737 1.79708 0.22717 0.22856 0.22808 0.92718 0.72669 0.84738 0.95476 0.67789 0.87154 1.17427 0.81395 0.71832 0.66466 0.85232 0.86879 0.92341 0.02825 0.04488 0.20177 1.17438 0.81387 0.75185 0.39434 0.87455 0.81822 0.89378 -0.06152 0.08034 -0.35069 1.17441 0.81386 0.75400 0.37818 0.87870 0.88045 0.81688 -0.20369 -0.12032 0.03428 1.17448 0.81411 0.72142 0.85629 0.85398 0.80428 0.92138 0.29887 0.19970 0.22098 1.17450 0.81378 0.74112 0.76431 0.86392 0.87402 0.79283 0.11735 0.20561 0.01147 1.17450 0.81380 0.74106 0.75391 0.94889 0.76863 0.81243 0.09879 0.07244 0.17043 1.17438 0.81400 0.75221 0.55752 0.87734 0.82125 0.91640 0.08331 0.19050 0.18832 1.17439 0.81398 0.75334 0.56111 0.93671 0.87249 0.80367 0.14760 0.07342 0.22331 1.17438 0.81406 0.75376 0.52644 0.86255 0.81824 0.93583 0.04757 0.17513 0.12869 1.17438 0.81407 0.75449 0.52164 0.91767 0.87829 0.82025 0.11758 0.04386 0.18956 1.17440 0.81413 0.75388 0.53194 0.87816 0.80930 0.92226 0.11229 0.15743 0.09952 1.17440 0.81413 0.75505 0.52565 0.89975 0.89893 0.81002 -0.01395 0.17121 0.20127 1.17442 0.81415 0.75582 0.54190 0.88961 0.81643 0.89691 0.16408 0.19808 -0.02126 1.17442 0.81415 0.75634 0.54079 0.92490 0.87849 0.79866 0.09808 0.09250 0.15188 0.50389 0.19955 0.51112 0.20466 0.50870 0.16560 0.51684 0.23228 0.51402 0.22794 0.51144 0.23165 0.51132 0.23031 0.51513 0.25129 0.51490 0.25159 0.51462 0.24878 0.51455 0.24791 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 I 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 0.048285 -0.049872 -0.050766 -0.290629 0.610883 0.593265 -0.865497 -0.358887 -0.354871 -0.375228 -0.360007 -0.236656 -0.231797 -0.253303 -0.236468 -0.230136 -0.230208 0.296559 0.284217 0.325697 0.250882 0.258037 0.256909 0.258364 0.233579 0.233507 0.236603 0.237538 0.00000 1.01803355e-01 -1.43673824e+00 -8.81394959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2588 -3.6518 -2.2403 4.2920 -113.1361 -132.3778 -128.1775 2.0489 -0.0260 2.3810 11.4277 -7.8140 -3.6137 2.0489 -0.0260 2.3810 27.9358 -227.9237 -28.3332 9.4914 -110.8269 -6.2905 -5.4347 -73.4945 -3.4448 4.2742 -3519.9376 -2842.0016 -1356.6952 100.3497 -77.4392 24.9596 242.9323 -106.7626 194.6263 -1034.7746 -863.1307 -706.2688 59.8096 -83.3567 49.0330 0 -1470.7253104 6.97E-9 1.357E-5 8.4962216,-5.8095231,-2.6866985,1.5232802,-0.0193554,1.7701915 C01 [X(C14H11Cl2I1)] 0.1018034 -1.4367382 -0.881395 @ 0.000001180 0.000019215 -0.000003128 -0.000002847 0.000005459 0.000006858 0.000000726 0.000009077 0.000034675 0.000038307 0.000007804 -0.000013156 -0.000015393 0.000010636 0.000006169 0.000011844 0.000001535 -0.000009955 -0.000004946 0.000011931 0.000004092 -0.000019534 -0.000006155 -0.000017295 0.000006876 -0.000048408 -0.000046698 -0.000006675 0.000004173 -0.000009386 0.000001746 -0.000015982 0.000023355 -0.000012909 0.000016589 -0.000018611 -0.000011298 -0.000017241 0.000010609 0.000013740 0.000018330 -0.000013290 -0.000002262 -0.000003106 -0.000002731 0.000005071 0.000010673 0.000020349 -0.000002309 -0.000004651 0.000012159 -0.000003290 0.000005910 -0.000002240 0.000016309 -0.000009198 0.000013558 0.000005379 -0.000018394 -0.000003885 0.000002754 0.000000444 0.000001641 0.000000754 0.000001432 0.000000408 -0.000004603 0.000007834 0.000001386 -0.000000285 -0.000008026 0.000007490 0.000000066 0.000011271 -0.000004942 -0.000004679 -0.000010439 0.000003404 -0.000003999 0.000015476 -0.000007398 -0.000009721 -0.000016190 0.000006563 365.9602699999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,7,5,6,4,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s5;s3s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271793 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11Cl2I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.9602699999998 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,7,5,6,4,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s5;s3s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16459.inp" -scrdir="/scratch/" chk=000271793-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 000271793 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 28 127 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 1 126.9004000 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 5 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| 0.000214 0.000076 0.085945 0.032539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.900682e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.4412512950 209 471 209 68 68 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 0 365.9602699999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,7,5,6,4,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s5;s3s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522339 0.000000 4.931268 4.324657 0.000000 3.172926 3.122374 3.157786 0.000000 3.644819 2.817815 4.556791 1.527761 0.000000 4.524673 3.477283 2.821840 1.543229 2.548757 0.000000 2.224168 4.613439 3.562080 1.543260 2.601288 2.465672 0.000000 4.720532 1.831150 5.032491 2.562039 1.417573 3.291926 3.893259 0.000000 5.221540 4.012700 1.834323 2.587392 3.822725 1.416661 3.254379 4.378008 0.000000 3.736280 4.114239 5.744761 2.588317 1.419264 3.523149 3.011161 2.409983 4.899128 0.000000 5.462365 4.127397 4.121276 2.585677 2.963715 1.420062 3.358712 3.631305 2.414171 3.553422 0.000000 5.645001 2.771394 6.433671 3.875741 2.484142 4.565008 5.066568 1.407236 5.708679 2.817767 4.618470 0.000000 6.549748 4.979504 2.774540 3.896900 4.985258 2.481422 4.489525 5.442635 1.407209 5.971969 2.821058 6.676170 0.000000 4.837030 4.624031 7.011290 3.888370 2.474204 4.733092 4.412123 2.793544 6.120941 1.411813 4.552209 2.441968 7.118778 0.000000 6.742102 5.072426 4.629114 3.889560 4.349205 2.471215 4.559832 4.852765 2.795472 4.910090 1.410982 5.759069 2.444311 5.805023 0.000000 5.692236 4.095929 7.308210 4.395244 2.867879 5.162759 5.274156 2.430028 6.465803 2.446355 5.010556 1.412826 7.428223 1.412216 6.185434 0.000000 7.213941 5.443139 4.098807 4.405500 5.194550 2.862815 5.026665 5.638770 2.429361 5.972336 2.446419 6.694668 1.412929 6.979931 1.413017 7.303085 0.000000 3.230956 2.709200 2.640311 1.105905 2.146424 2.146464 2.148317 2.716321 2.689179 3.384098 3.412356 4.091416 4.077783 4.564191 4.588739 4.849288 4.855655 0.000000 2.729191 5.293234 4.435757 2.227393 2.889531 2.831360 1.100585 4.293345 3.784767 2.828094 3.273405 5.301421 4.827416 4.182891 4.424744 5.253274 5.090443 3.099632 0.000000 2.699201 5.112614 2.956354 2.185476 3.536281 2.647354 1.099212 4.718661 2.942797 4.087035 3.689963 5.986934 4.099322 5.494208 4.663758 6.309789 4.835239 2.485419 1.800297 0.000000 3.355552 4.991388 5.854427 2.803343 2.175704 3.690434 2.643679 3.409626 5.021260 1.094486 3.707220 3.911951 6.069006 2.163570 5.016813 3.429650 6.062848 3.713518 2.133739 3.699449 0.000000 5.398749 4.267573 4.989195 2.772752 2.611690 2.168748 3.491995 3.321134 3.408284 2.825461 1.095252 4.062697 3.916199 3.656266 2.174380 4.201680 3.437545 3.741127 3.194642 4.092962 3.019874 0.000000 6.555588 2.870457 6.975349 4.733503 3.464414 5.314699 6.022148 2.171502 6.324038 3.911274 5.375080 1.093695 7.216740 3.440740 6.391304 2.187097 7.243688 4.786281 6.332416 6.883106 5.005498 4.903769 0.000000 7.214270 5.652293 2.874736 4.759686 5.937518 3.462922 5.269109 6.336688 2.172484 6.984152 3.914687 7.598647 1.093777 8.153002 3.442590 8.426540 2.186955 4.764349 5.690551 4.712763 7.069342 5.009802 8.075883 0.000000 5.287721 5.718947 7.915872 4.761277 3.458481 5.580962 5.031476 3.888420 6.988273 2.174105 5.283534 3.436666 7.946031 1.094943 6.475195 2.179023 7.719461 5.503996 4.614559 6.118059 2.483017 4.305332 4.351902 8.999171 0.000000 7.534348 5.805866 5.724108 4.758866 4.979334 3.456990 5.385297 5.427147 3.890456 5.322426 2.174011 6.128775 3.438161 6.031588 1.095010 6.404958 2.179136 5.539663 5.083991 5.577466 5.415793 2.500298 6.734200 4.352370 6.585437 0.000000 6.636238 4.945362 8.378303 5.490171 3.962869 6.220710 6.340696 3.423090 7.518604 3.442989 5.974844 2.174152 8.432337 2.184535 7.072049 1.095007 8.231521 5.921084 6.269875 7.388485 4.337151 5.114371 2.518085 9.433912 2.521716 7.183303 0.000000 8.274233 6.374331 4.947647 5.500466 6.257832 3.957795 6.079092 6.643634 3.422035 6.994778 3.442632 7.636855 2.173314 7.946980 2.184836 8.239742 1.095004 5.928755 6.092978 5.829586 7.069923 4.347177 8.127446 2.516332 8.651889 2.520874 9.123101 0.000000 C14H11Cl2I 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 0 365.9602699999998 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,7,5,6,4,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3/rA:28IClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s5;s3s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936078 0.2099279 0.1557021 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= 8646 NPrTT= 42278 LenC2= 7896 LenP2D= 25520. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 6.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1470.46802427471 -1470.50332100198 -0.035296727266 -1470.69029307806 -0.186972076081 -1470.69031846484 -0.000025386780 -1470.72436054883 -0.034042083991 -1470.72513518220 -0.000774633364 -1470.72524174985 -0.000106567651 -1470.72526068664 -0.000018936797 -1470.72526518879 -0.000004502143 -1470.72526528246 -0.000000093673 -1470.72526529967 -0.000000017209 -1470.72526530218 -0.000000002514 -1470.72526530233 -0.000000000151 -1470.72526530235 -0.000000000018 -1470.72526530235 0.000000000002 -1470.72526530 15 1.457246043004e+03 -6.125894253495e+03 1.864481693894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585377. IVT= 152497 IEndB= 152497 NGot= 939524096 MDV= 698569115 LenX= 698569115 LenY= 698524993 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523603 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245441499. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 1.10D-14 1.15D-09 XBig12= 3.96D+02 6.86D+00. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.10D-14 1.15D-09 XBig12= 6.20D+01 1.56D+00. 84 vectors produced by pass 2 Test12= 1.10D-14 1.15D-09 XBig12= 3.75D-01 6.33D-02. 84 vectors produced by pass 3 Test12= 1.10D-14 1.15D-09 XBig12= 2.08D-04 1.44D-03. 67 vectors produced by pass 4 Test12= 1.10D-14 1.15D-09 XBig12= 5.02D-08 2.02D-05. 10 vectors produced by pass 5 Test12= 1.10D-14 1.15D-09 XBig12= 7.58D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.15D-09 XBig12= 1.88D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.546 16.362 183.706 4.501 -23.878 153.743 388.957 32.947 327.168 -3.187 -67.213 314.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2066.900S 2018-03-15T11:37:01.000+01:00 -100.71208 -100.70722 -9.97719 -9.97354 -9.95333 -9.94477 -9.94280 -9.94083 -9.92951 -9.92723 -9.92670 -9.92496 -9.92487 -9.92422 -9.92359 -9.92157 -9.19106 -9.18621 -7.01661 -7.01182 -7.00322 -7.00286 -6.99838 -6.99794 -0.82783 -0.81559 -0.77033 -0.76616 -0.75500 -0.69603 -0.68773 -0.67672 -0.67537 -0.62875 -0.58294 -0.57023 -0.55586 -0.54910 -0.52935 -0.48051 -0.47021 -0.44855 -0.43287 -0.42454 -0.41480 -0.41070 -0.40213 -0.39272 -0.38943 -0.38156 -0.36300 -0.35478 -0.34447 -0.33988 -0.33376 -0.32334 -0.31566 -0.30648 -0.29819 -0.29459 -0.27676 -0.27208 -0.24679 -0.24109 -0.23115 -0.22664 -0.22509 -0.22127 -0.08080 -0.05974 -0.05601 -0.05186 -0.04453 -0.02490 -0.02034 0.03516 0.04275 0.05370 0.07495 0.07738 0.09759 0.10507 0.11188 0.11743 0.12236 0.12770 0.12995 0.13257 0.14004 0.14417 0.16062 0.17462 0.17945 0.18865 0.19946 0.21180 0.21746 0.22819 0.23857 0.24597 0.24829 0.25221 0.26162 0.27217 0.28527 0.29620 0.30688 0.31991 0.32846 0.33235 0.33897 0.34173 0.34322 0.35355 0.35644 0.35995 0.36698 0.37882 0.38176 0.38330 0.39308 0.39549 0.40960 0.41351 0.41793 0.41872 0.43452 0.45176 0.45716 0.46800 0.47822 0.48560 0.49716 0.51441 0.52149 0.53977 0.54328 0.55077 0.57090 0.59770 0.60127 0.60804 0.62871 0.64140 0.65980 0.67652 0.69051 0.69542 0.70724 0.72316 0.72926 0.73708 0.75462 0.76596 0.78576 0.81263 0.82973 0.87252 0.88122 0.90098 0.91176 0.92357 0.92616 0.95698 0.97301 0.98354 1.01608 1.02398 1.04626 1.06264 1.09815 1.11849 1.13636 1.14302 1.16052 1.17208 1.19117 1.23030 1.27229 1.31949 1.33356 1.40103 1.46642 1.48097 5.88014 5.88826 5.90724 5.91229 5.93237 5.94058 8.83849 8.86508 12.78203 22.26004 22.35971 22.51589 22.52991 22.55331 22.55956 22.56669 22.64602 22.65084 22.66127 22.67769 22.69378 22.76481 22.77094 217.74390 217.77712 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 I 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 0.048328 -0.049823 -0.050715 -0.290939 0.610972 0.593184 -0.865495 -0.358845 -0.354837 -0.375242 -0.359923 -0.236606 -0.231905 -0.253368 -0.236467 -0.230108 -0.230162 0.296633 0.284222 0.325724 0.250908 0.258012 0.256881 0.258389 0.233601 0.233484 0.236581 0.237515 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 I Cl Cl C C C C C C C C C C C C C C 0.048328 -0.049823 -0.050715 0.005694 0.610972 0.593184 -0.255548 -0.358845 -0.354837 -0.124334 -0.101911 0.020275 0.026484 -0.019767 -0.002983 0.006473 0.007353 0.00000 -7.35547161e-01 8.26013484e-01 -1.27566169e+00 2.22546434e+02 1.63616122e+01 1.83705954e+02 4.50087303e+00 -2.38778148e+01 1.53743499e+02 -10.7079 -5.5764 -0.0025 -0.0021 -0.0019 5.9181 24.8188 28.4713 51.6061 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 24.7482 28.4010 51.5936 56.6893 64.4821 125.7817 137.5273 157.5590 167.9729 204.7397 253.1193 263.7330 306.0895 349.2526 386.3173 413.8725 439.7098 446.8846 467.7331 500.2395 510.1967 564.2294 595.5097 629.7531 664.5887 672.2844 730.1581 732.3108 753.1251 764.0265 769.7363 825.5912 867.6935 875.7796 889.2036 948.2796 955.0188 986.8640 990.6062 1012.7628 1013.3947 1033.2102 1040.0748 1051.7834 1106.3032 1121.9903 1146.4753 1172.0840 1176.0469 1184.3117 1198.8763 1224.5152 1249.0597 1281.0414 1293.2090 1333.4476 1369.4498 1381.9276 1423.9618 1425.7918 1448.9727 1456.7352 1466.7202 1573.3428 1576.1379 1600.3740 1605.6422 3022.5750 3062.1464 3134.3623 3136.7039 3143.5200 3146.4126 3149.7455 3161.1606 3163.4362 3175.9818 3176.4810 11.8489 10.5916 7.9260 6.8681 7.2204 7.0573 5.3499 5.7684 9.6012 4.5941 4.2474 4.7560 4.8555 6.2623 9.6425 8.5314 3.6022 3.3536 4.1981 5.1952 4.1961 3.9633 4.3148 4.8629 4.9502 5.6919 4.7024 3.9139 1.6197 1.2687 2.0140 2.5999 1.4108 1.5024 1.9705 1.3880 1.3834 1.3321 1.3416 6.5414 6.8785 3.2901 2.1993 2.4272 1.3826 1.7294 1.4107 1.1283 1.0897 2.1622 1.6028 1.3022 1.4541 1.5195 1.2812 1.6508 7.4848 4.4690 2.1807 2.1153 1.2177 2.2858 2.1984 6.0874 5.9138 6.9828 7.1010 1.0822 1.0574 1.0860 1.0858 1.1078 1.0904 1.0907 1.0952 1.0951 1.0996 1.0999 0.0043 0.0050 0.0124 0.0130 0.0177 0.0658 0.0596 0.0844 0.1596 0.1135 0.1603 0.1949 0.2680 0.4501 0.8479 0.8610 0.4103 0.3946 0.5411 0.7660 0.6435 0.7434 0.9016 1.1363 1.2882 1.5157 1.4771 1.2367 0.5413 0.4363 0.7031 1.0441 0.6258 0.6789 0.9180 0.7354 0.7434 0.7644 0.7757 3.9531 4.1620 2.0694 1.4017 1.5820 0.9970 1.2827 1.0925 0.9133 0.8880 1.7868 1.3573 1.1505 1.3366 1.4692 1.2624 1.7294 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