Gaussian 09 GINC-KIMIK2027 CBGUSER 000034962 EM64L-G09RevD.01 8-May-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 507.22149999999993 0 1 AuxInfo=1/0/N:23,19,24,22,18,14,16,17,15,21,20,9,8,1,5,6,7,2,3,4,10,13,11,12/E:(7,8)(10,11)(15,16,17,18,19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,22.2,23.2,24.2/rA:27ClClClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHH/rB:;;;;;;;;;;;;s10;s10s11s12;s11s13;s12s13;s1s14;s14;s2s3s4s17;s5s6s7s16;s8s19;s18;s9s22s23;s10;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23007.inp" -scrdir="/scratch/" chk=000034962.chk nprocshared=4 mem=7GB #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 000034962 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 35 35 35 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 14 16 17 18 19 19 22 23 23 18 20 20 20 21 21 21 22 24 14 15 25 15 16 15 17 16 17 18 19 21 20 23 22 26 24 24 27 1.7276 1.8107 1.8087 1.8099 1.8108 1.8086 1.8098 1.7287 1.7289 1.413 1.4066 1.0156 1.345 1.3427 1.345 1.3428 1.3427 1.3428 1.3949 1.3947 1.4907 1.4906 1.3949 1.3949 1.0852 1.395 1.3948 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 15 16 10 10 18 10 10 11 11 11 13 12 12 13 1 1 14 14 14 22 2 2 2 3 3 4 5 5 5 6 6 7 8 8 19 18 18 24 9 9 22 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 15 25 25 16 17 17 18 19 19 11 12 12 13 21 21 13 20 20 14 23 23 22 26 26 3 4 17 4 17 17 6 7 16 7 16 16 19 24 24 24 27 27 22 23 23 132.5501 114.1184 112.8443 113.5578 113.5624 113.3693 121.2895 118.7073 120.0033 116.8744 116.875 126.2506 126.6351 116.6853 116.6796 126.6247 116.6854 116.6898 121.466 118.5297 120.0043 119.9981 121.7382 118.1768 105.5598 107.872 110.8338 105.775 115.7402 110.6191 105.5562 107.8653 110.8348 105.7799 115.7452 110.6178 117.8681 122.132 119.9999 119.9948 119.939 120.0662 122.1584 117.8419 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 25 25 14 14 25 25 16 16 15 15 17 17 15 15 17 17 16 16 10 10 19 19 10 10 18 18 11 11 11 13 13 13 12 12 12 13 13 13 1 1 14 14 14 14 26 26 8 8 19 19 18 18 27 27 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 14 14 14 14 15 15 15 15 15 15 16 16 15 15 17 17 16 16 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 18 19 18 19 11 12 11 12 10 12 13 21 10 11 13 20 11 21 12 20 1 23 1 23 22 26 22 26 5 6 7 5 6 7 2 3 4 2 3 4 24 27 24 27 8 24 8 24 9 23 9 23 9 22 9 22 -150.0874 29.9401 21.1653 -158.8072 0.0637 -179.9495 -171.2738 8.7131 -179.9927 0.0219 -0.0104 179.9877 179.9847 -0.0298 0.0281 -179.9744 0.0089 -179.9892 -0.0186 179.9839 0.0228 -179.973 179.9949 -0.001 179.9815 3.4331 0.0087 -176.5397 -119.9988 0.1396 120.405 59.9995 -179.8621 -59.5967 -119.9966 0.1422 120.3986 60.0012 -179.86 -59.6037 -179.9916 0.0108 0.0044 -179.9932 -179.9686 -0.0199 -3.2985 176.6502 -0.0993 179.9697 179.9542 0.0233 -179.9494 -0.0155 0.0481 179.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 17391 NPrTT= 81507 LenC2= 12475 LenP2D= 35556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.42D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00630 0.00840 0.00893 0.01561 0.01635 0.01662 0.01843 0.01954 0.02151 0.02155 0.02156 0.02157 0.02157 0.02178 0.02192 0.02334 0.02403 0.02453 0.02582 0.04818 0.10873 0.11105 0.11813 0.11882 0.14993 0.15991 0.16008 0.18407 0.22437 0.23457 0.24172 0.24297 0.24890 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25006 0.25051 0.25070 0.25125 0.25177 0.25319 0.25326 0.25432 0.25455 0.26731 0.28134 0.29056 0.31890 0.32643 0.33328 0.33657 0.35015 0.35237 0.38586 0.42449 0.43249 0.43898 0.45069 0.45695 0.46425 0.46795 0.47603 0.51314 0.51730 0.54287 0.55853 0.56250 0.57031 0.59339 RFO step: Lambda=-9.71810530D-08. 1 2 0.00096845 0.00000047 0.00000112 0.00000106 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 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 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 3.44988 3.52133 3.48161 3.51748 3.51462 3.49285 3.51519 3.41105 3.40691 2.66995 2.58927 1.94386 2.59492 2.55871 2.61675 2.54371 2.56764 2.58844 2.69057 2.68229 2.90186 2.89812 2.64736 2.65695 2.06317 2.66743 2.66606 2.06462 2.27830 2.02595 1.97894 2.00535 2.00624 1.99670 2.06493 2.16180 2.05645 2.11978 1.99752 2.16588 2.19807 2.06334 2.02177 2.19412 2.07309 2.01596 2.08562 2.06570 2.13187 2.09765 2.07823 2.10731 1.90286 1.90600 1.88914 1.90250 1.96608 1.89656 1.89963 1.90847 1.89708 1.89984 1.96300 1.89532 2.05950 2.11097 2.11271 2.08115 2.10391 2.09812 2.12700 2.06964 2.08654 -3.13918 0.00202 0.00177 -3.14022 -0.00048 3.14096 -3.14145 -0.00001 3.13924 -0.00218 0.00045 -3.13948 -3.13981 0.00163 0.00076 3.13667 0.00161 3.14157 -0.00226 -3.13834 -0.00027 3.14100 -3.14149 -0.00023 -3.14092 0.00079 0.00028 -3.14120 -2.11390 -0.00919 2.09459 1.02920 3.13391 -1.04550 -2.07331 0.03200 2.14194 1.06317 -3.11470 -1.00476 3.14128 -0.00033 0.00001 3.14159 -3.14137 -0.00012 0.00010 3.14135 -0.00043 3.14115 3.14152 -0.00009 -3.14146 0.00015 0.00015 -3.14143 -0.00005 0.00005 0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00002 0.00005 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00004 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00009 0.00006 0.00007 0.00006 0.00006 0.00004 0.00006 0.00008 0.00002 0.00000 0.00007 0.00000 0.00002 0.00003 0.00002 -0.00003 0.00008 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00003 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00004 0.00003 0.00002 -0.00006 0.00005 0.00002 -0.00003 0.00005 -0.00007 -0.00002 0.00005 0.00000 -0.00004 0.00005 -0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00093 0.00114 0.00046 0.00067 -0.00083 -0.00072 -0.00037 -0.00026 0.00003 -0.00009 -0.00004 -0.00007 0.00003 0.00014 -0.00008 -0.00007 0.00009 0.00013 -0.00003 -0.00004 0.00007 0.00020 -0.00013 0.00000 -0.00017 -0.00064 0.00004 -0.00043 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00000 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 0.00010 0.00010 -0.00003 -0.00004 -0.00008 -0.00005 0.00039 0.00042 0.00004 0.00005 0.00001 0.00002 0.00003 0.00002 0.00004 0.00003 -0.00026 0.00020 0.00007 -0.00017 -0.00009 0.00005 0.00019 0.00000 0.00009 -0.00007 -0.00006 0.00000 0.00009 -0.00004 0.00006 -0.00003 -0.00003 -0.00002 0.00004 -0.00006 0.00005 0.00005 0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00001 0.00012 -0.00010 -0.00002 -0.00003 -0.00004 -0.00002 -0.00025 0.00014 0.00011 0.00008 -0.00007 -0.00001 0.00004 -0.00004 0.00000 0.00006 -0.00006 0.00001 0.00003 0.00012 -0.00015 -0.00003 -0.00005 0.00007 -0.00007 0.00003 -0.00007 -0.00002 -0.00007 0.00020 0.00000 0.00004 0.00013 -0.00007 -0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00009 -0.00007 -0.00002 -0.00002 0.00004 -0.00002 -0.00064 -0.00065 -0.00081 -0.00082 -0.00012 -0.00003 0.00006 0.00014 0.00015 0.00005 -0.00002 -0.00025 0.00014 0.00023 -0.00059 0.00032 -0.00029 -0.00006 0.00061 -0.00027 0.00030 0.00000 0.00031 0.00001 -0.00020 -0.00009 -0.00020 -0.00010 -0.00071 -0.00066 -0.00081 -0.00092 -0.00087 -0.00102 0.00070 0.00052 0.00059 0.00151 0.00134 0.00140 -0.00017 -0.00007 0.00012 0.00023 0.00014 0.00027 0.00004 0.00016 -0.00018 0.00000 -0.00031 -0.00013 0.00011 -0.00006 0.00001 -0.00017 -0.00029 0.00025 0.00016 -0.00011 -0.00002 0.00011 0.00025 0.00004 0.00016 0.00001 -0.00004 0.00000 0.00015 -0.00004 0.00008 0.00000 -0.00001 -0.00006 0.00011 -0.00007 0.00009 0.00009 0.00003 0.00000 0.00002 0.00008 -0.00007 0.00003 0.00009 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00025 0.00015 0.00010 0.00011 -0.00006 -0.00004 0.00006 -0.00002 -0.00004 0.00007 -0.00006 0.00000 0.00008 0.00011 -0.00018 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00010 0.00003 -0.00014 0.00018 0.00005 0.00003 0.00009 -0.00001 -0.00010 -0.00005 0.00006 -0.00002 -0.00004 0.00013 -0.00009 -0.00005 -0.00005 0.00007 -0.00002 0.00029 0.00049 -0.00036 -0.00015 -0.00095 -0.00075 -0.00032 -0.00012 0.00018 -0.00004 -0.00005 -0.00033 0.00017 0.00037 -0.00067 0.00025 -0.00019 0.00008 0.00059 -0.00030 0.00037 0.00021 0.00018 0.00001 -0.00037 -0.00073 -0.00016 -0.00053 -0.00072 -0.00066 -0.00078 -0.00096 -0.00090 -0.00102 0.00060 0.00043 0.00050 0.00142 0.00126 0.00133 -0.00007 0.00003 0.00009 0.00019 0.00006 0.00022 0.00043 0.00059 -0.00014 0.00005 -0.00030 -0.00011 0.00014 -0.00004 0.00004 -0.00014 3.44959 3.52159 3.48177 3.51737 3.51460 3.49296 3.51544 3.41109 3.40707 2.66996 2.58923 1.94386 2.59507 2.55867 2.61682 2.54371 2.56763 2.58838 2.69069 2.68222 2.90195 2.89821 2.64739 2.65695 2.06320 2.66751 2.66599 2.06464 2.27839 2.02590 1.97889 2.00532 2.00621 1.99667 2.06468 2.16195 2.05655 2.11989 1.99745 2.16584 2.19813 2.06332 2.02173 2.19419 2.07303 2.01596 2.08570 2.06581 2.13168 2.09766 2.07820 2.10733 1.90284 1.90604 1.88904 1.90253 1.96594 1.89674 1.89968 1.90851 1.89716 1.89982 1.96290 1.89527 2.05956 2.11095 2.11268 2.08129 2.10382 2.09808 2.12695 2.06971 2.08652 -3.13890 0.00251 0.00141 -3.14037 -0.00143 3.14021 3.14142 -0.00013 3.13942 -0.00222 0.00040 -3.13980 -3.13964 0.00200 0.00009 3.13692 0.00142 -3.14154 -0.00168 -3.13864 0.00010 3.14120 -3.14132 -0.00021 -3.14129 0.00005 0.00011 3.14146 -2.11461 -0.00984 2.09381 1.02823 3.13300 -1.04653 -2.07271 0.03243 2.14244 1.06460 -3.11344 -1.00344 3.14121 -0.00030 0.00010 -3.14141 -3.14132 0.00009 0.00053 -3.14125 -0.00056 3.14120 3.14122 -0.00020 -3.14132 0.00011 0.00019 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000018 0.005125 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.793907e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 14 16 17 18 19 19 22 23 23 18 20 20 20 21 21 21 22 24 14 15 25 15 16 15 17 16 17 18 19 21 20 23 22 26 24 24 27 1.8256 1.8634 1.8424 1.8614 1.8599 1.8483 1.8602 1.8051 1.8029 1.4129 1.3702 1.0286 1.3732 1.354 1.3847 1.3461 1.3587 1.3697 1.4238 1.4194 1.5356 1.5336 1.4009 1.406 1.0918 1.4115 1.4108 1.0925 -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 = 0.0001|-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 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 14 14 15 15 15 16 10 10 18 10 10 11 11 11 13 12 12 13 1 1 14 14 14 22 2 2 2 3 3 4 5 5 5 6 6 7 8 8 19 18 18 24 9 9 22 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 15 25 25 16 17 17 18 19 19 11 12 12 13 21 21 13 20 20 14 23 23 22 26 26 3 4 17 4 17 17 6 7 16 7 16 16 19 24 24 24 27 27 22 23 23 130.537 116.0783 113.3848 114.8981 114.949 114.4024 118.3119 123.8622 117.8259 121.4547 114.4494 124.0959 125.9404 118.2209 115.8387 125.714 118.7794 115.5059 119.4972 118.3558 122.147 120.1863 119.0737 120.74 109.0256 109.2056 108.24 109.0053 112.6482 108.6649 108.8409 109.3475 108.6944 108.8526 112.4717 108.5941 118.0007 120.9498 121.0495 119.2413 120.545 120.2136 121.8682 118.5819 119.55 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 25 25 14 14 25 25 16 16 15 15 17 17 15 15 17 17 16 16 10 10 19 19 10 10 18 18 11 11 11 13 13 13 12 12 12 13 13 13 1 1 14 14 14 14 26 26 8 8 19 19 18 18 27 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 14 14 14 14 15 15 15 15 15 15 16 16 15 15 17 17 16 16 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 18 19 18 19 11 12 11 12 10 12 13 21 10 11 13 20 11 21 12 20 1 23 1 23 22 26 22 26 5 6 7 5 6 7 2 3 4 2 3 4 24 27 24 27 8 24 8 24 9 23 9 23 9 22 9 -179.862 0.1155 0.1013 -179.9211 -0.0277 179.9637 180.0082 -0.0005 179.8655 -0.125 0.0257 -179.8788 -179.8978 0.0933 0.0435 179.718 0.0921 -180.0014 -0.1296 -179.8136 -0.0153 179.966 -179.9942 -0.013 -179.9617 0.045 0.016 180.0227 -121.1173 -0.5263 120.0112 58.9686 179.5596 -59.9029 -118.7918 1.8335 122.7242 60.9154 -178.4592 -57.5686 179.9823 -0.0187 0.0008 -180.0002 -179.9875 -0.0072 0.0056 -180.014 -0.0246 179.9744 179.9956 -0.0054 -179.9925 0.0085 0.0085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 507.22149999999993 AuxInfo=1/0/N:23,19,24,22,18,14,16,17,15,21,20,9,8,1,5,6,7,2,3,4,10,13,11,12/E:(7,8)(10,11)(15,16,17,18,19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,22.2,23.2,24.2/rA:27ClClClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHH/rB:;;;;;;;;;;;;s10;s10s11s12;s11s13;s12s13;s1s14;s14;s2s3s4s17;s5s6s7s16;s8s19;s18;s9s22s23;s10;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.046659 0.000000 6.757114 2.882251 0.000000 8.529377 2.926757 2.885679 0.000000 8.882238 5.878357 6.935883 5.083785 0.000000 7.423126 6.936299 7.815907 6.927935 2.882191 0.000000 8.422652 5.084396 6.928215 5.854228 2.926662 2.885637 0.000000 6.245160 10.038358 9.729590 9.614537 6.626789 4.484659 7.228219 0.000000 5.353150 11.573662 10.901412 11.564712 9.437472 7.086492 9.452376 3.234643 0.000000 3.042277 5.934467 4.977137 5.933492 5.934220 4.977337 5.933786 5.090654 5.930852 0.000000 5.185851 5.104563 5.218051 5.098536 3.718762 2.911155 3.718030 4.934161 6.797473 2.344800 0.000000 4.897738 3.718638 2.911016 3.718056 5.104394 5.218128 5.098545 6.873279 8.202099 2.344824 2.399473 0.000000 6.907693 3.125420 4.036486 3.116255 3.125373 4.036393 3.115991 7.180751 9.195857 4.092653 2.399481 2.399479 0.000000 2.728819 7.237085 6.387099 7.234879 6.461941 4.952313 6.464809 3.987209 4.517843 1.413044 2.974419 3.720602 5.154410 0.000000 4.323893 4.763661 4.251997 4.760822 4.763476 4.252128 4.760985 5.563453 6.954977 1.406645 1.344991 1.345009 2.686008 2.581392 0.000000 6.397487 4.342473 5.037399 4.333789 2.724243 2.799211 2.719847 5.917679 8.037130 3.537743 1.342709 2.680951 1.342749 4.311402 2.248430 0.000000 6.181612 2.724066 2.799147 2.719861 4.342289 5.037493 4.333799 7.512245 9.181630 3.537871 2.681089 1.342785 1.342793 4.823026 2.248567 2.244201 0.000000 1.727631 8.166339 7.156888 8.375878 7.824972 6.124711 7.602609 4.517609 3.987190 2.447435 4.275012 4.741568 6.387636 1.394927 3.765171 5.598703 5.939812 0.000000 4.019299 7.796797 7.215372 7.559428 5.852962 4.109992 6.156124 2.681159 4.026658 2.415597 2.908943 4.388972 5.265209 1.394692 3.095091 4.184697 5.254956 2.415921 0.000000 7.122075 1.810731 1.808742 1.809881 5.278999 6.402471 5.268577 8.971681 10.568856 4.757793 4.171689 2.413032 2.413095 6.123195 3.616558 3.612846 1.490600 7.138217 6.669375 0.000000 7.521062 5.279348 6.402448 5.268430 1.810839 1.808645 1.809809 5.868717 8.326203 4.757781 2.413044 4.171639 2.413003 5.238880 3.616531 1.490688 3.612857 6.518660 4.770429 4.826072 0.000000 4.516934 9.138924 8.588193 8.930856 6.799250 4.716272 7.071506 1.728696 2.739038 3.696965 4.183902 5.772707 6.565904 2.415865 4.473155 5.402972 6.632375 2.789651 1.394935 8.057916 5.754467 0.000000 2.689292 9.456191 8.539084 9.631756 8.555983 6.547180 8.361247 4.026179 2.680866 3.717877 5.226845 6.045143 7.496108 2.416085 4.960500 6.559515 7.187191 1.394868 2.789866 8.450076 7.269924 2.416057 0.000000 3.992635 9.891203 9.175187 9.877919 8.105870 5.935639 8.124963 2.738542 1.728866 4.202539 5.189882 6.478019 7.572766 2.789732 5.246236 6.476964 7.483955 2.415894 2.416143 8.853931 6.939957 1.394988 1.394839 0.000000 2.586258 5.931663 4.583073 6.002496 6.741013 5.955301 6.677567 5.942616 6.418062 1.015596 3.215267 2.428678 4.583517 2.049621 2.029611 4.274207 3.757337 2.595125 3.272583 4.736766 5.600543 4.444524 3.972215 4.721004 0.000000 4.899004 7.386787 6.971562 6.918747 4.854066 3.353890 5.498186 2.775814 4.872249 2.663937 2.363911 4.130663 4.611560 2.171476 2.861575 3.483075 4.781628 3.410134 1.085238 6.219837 3.950852 2.133832 3.873696 3.386362 3.622362 0.000000 2.822277 10.236691 9.233255 10.529602 9.623633 7.564241 9.306571 4.894504 2.809467 4.599149 6.236264 6.891587 8.456205 3.401879 5.889053 7.562674 8.077261 2.155226 3.878084 9.279592 8.295016 3.402731 1.088218 2.156553 4.686954 4.961804 0.000000 0.1721645 0.0743571 0.0567251 -100.73380 -100.73356 -100.73193 -100.73155 -14.08652 -14.06691 -14.06374 -14.06098 -10.09219 -10.09162 -10.06932 -10.04871 -10.04797 -10.00146 -10.00049 -9.99660 -9.99511 -9.95533 -9.94704 -9.23059 -9.21491 -9.21458 -9.21445 -9.21415 -9.21397 -9.21339 -9.21256 -9.21143 -7.05600 -7.04232 -7.04199 -7.04164 -7.04132 -7.04088 -7.04071 -7.04029 -7.04019 -7.03837 -7.03833 -7.02648 -7.02629 -7.02614 -7.02596 -7.02572 -7.02563 -7.02554 -7.02547 -7.02521 -7.02503 -7.02475 -7.02443 -7.02441 -7.02355 -7.02278 -7.02240 -1.03102 -0.94495 -0.92518 -0.90078 -0.88500 -0.87890 -0.87227 -0.85296 -0.82360 -0.78869 -0.78437 -0.78365 -0.78126 -0.77889 -0.72670 -0.71598 -0.70158 -0.67991 -0.63511 -0.60465 -0.59541 -0.57086 -0.56390 -0.53436 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0.62403 0.62707 0.63467 0.63799 0.64048 0.65053 0.65958 0.66208 0.66468 0.66999 0.67682 0.68506 0.68632 0.69491 0.70495 0.72146 0.72720 0.72847 0.73014 0.73533 0.74186 0.74937 0.76598 0.77840 0.78058 0.78662 0.79578 0.82819 0.83609 0.84796 0.87304 0.89321 0.89929 0.92510 0.93464 0.94282 0.96278 0.96939 0.99077 0.99670 1.01413 1.03061 1.05456 1.06877 1.09843 1.10599 1.12712 1.14615 1.18291 1.21548 1.26296 1.29357 1.38618 1.40472 1.43119 1.46250 5.82822 5.83216 5.83828 5.84455 5.84681 5.84783 5.84853 5.86130 5.86385 5.86542 5.86571 5.86663 5.86845 5.86931 5.87155 5.87771 5.87937 5.87980 5.88032 5.88341 5.88828 5.89374 5.89597 5.89691 5.90458 5.91805 5.93790 8.58317 8.68107 8.68190 8.71055 8.74189 8.76856 8.78177 8.86625 8.92474 22.22616 22.36581 22.39459 22.40635 22.47744 22.51830 22.54233 22.55450 22.62924 22.65572 22.76791 31.41578 31.46061 31.49922 31.51233 217.46226 217.56668 217.57395 217.59624 217.63478 217.67388 217.68181 217.78854 217.85135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22403 0.97467 1.00938 1.09102 0.92652 1.80267 1.78548 1.80046 0.22676 0.22817 0.22746 0.92841 0.70998 0.89484 0.91724 0.57373 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0.56621 0.90249 0.74383 1.22402 0.97464 1.00957 1.09309 0.91905 1.78367 1.80227 1.80251 0.22835 0.22682 0.22733 0.68682 0.92353 0.92063 0.53519 0.90083 0.94700 1.15908 0.83119 0.82012 0.74647 0.95378 1.01038 1.16681 0.08477 0.19581 0.46642 1.15970 0.83022 0.89364 0.71733 1.10378 0.98193 0.87329 0.17942 -0.00889 0.28435 1.15970 0.83027 0.89167 0.72200 0.92566 1.15340 0.87796 -0.12087 0.27338 0.27665 1.15970 0.83024 0.89344 0.72057 1.10284 0.97966 0.87492 0.13788 -0.07594 0.25481 1.17428 0.81403 0.76406 0.22825 0.82184 0.93289 0.86073 -0.13648 -0.26233 0.07348 1.17432 0.81423 0.78175 0.22757 0.87725 0.88984 0.80277 0.07996 0.21727 0.16862 1.17434 0.81407 0.78368 0.21565 0.89023 0.91098 0.77561 0.19488 -0.30895 0.19192 1.17434 0.81407 0.78246 0.22209 0.90320 0.89424 0.77848 -0.15310 0.06627 0.20127 1.17427 0.81390 0.73792 0.71226 0.95458 0.80729 0.86383 0.20918 -0.01166 0.21779 1.17429 0.81397 0.75487 0.50802 0.93030 0.90958 0.80967 0.03004 0.09704 0.21352 1.17459 0.81365 0.68775 1.21125 0.87718 0.81553 0.79304 0.21618 0.20253 0.16416 1.17459 0.81364 0.68765 1.21293 0.79065 0.90066 0.79458 0.20327 0.21441 0.16617 1.17432 0.81389 0.74134 0.65970 0.94814 0.81324 0.84929 0.00931 -0.03707 0.19200 1.17432 0.81402 0.75124 0.49484 0.92245 0.90279 0.81530 0.05365 0.05281 0.19270 1.17432 0.81392 0.74358 0.64323 0.81316 0.92738 0.87119 -0.07467 0.03394 0.20405 0.48937 0.17214 0.50632 0.18616 0.50881 0.20686 -2.5041 -2.3572 -0.1596 3.4427 -210.3303 -202.3038 -196.7650 7.0028 -1.4854 -1.8402 -7.1973 0.8292 6.3681 7.0028 -1.4854 -1.8402 -170.3820 -98.0075 -8.4670 -61.9969 -49.1325 12.3237 -27.5195 -21.9902 -5.2408 -0.4088 -15009.5559 -5810.4421 -1061.2321 378.9124 -69.0777 178.5951 -9.7420 12.6077 10.7037 -3452.9773 -2603.2856 -1142.4623 -31.2691 -10.0311 80.8071 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 0 507.22149999999993 AuxInfo=1/0/N:23,19,24,22,18,14,16,17,15,21,20,9,8,1,5,6,7,2,3,4,10,13,11,12/E:(7,8)(10,11)(15,16,17,18,19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,22.2,23.2,24.2/rA:27ClClClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHH/rB:;;;;;;;;;;;;s10;s10s11s12;s11s13;s12s13;s1s14;s14;s2s3s4s17;s5s6s7s16;s8s19;s18;s9s22s23;s10;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.233485 0.000000 6.486482 3.017453 0.000000 8.309695 3.036278 3.015410 0.000000 8.984227 5.853500 6.951487 4.958794 0.000000 7.811345 6.963455 7.898593 6.942319 3.015915 0.000000 8.962832 4.997620 6.975401 5.807511 3.035061 3.016380 0.000000 6.421669 10.041205 9.980902 10.068262 7.159865 4.477184 7.135319 0.000000 5.530929 11.747244 10.990562 11.800977 9.919822 7.496533 9.890243 3.291753 0.000000 3.012596 5.939507 4.958061 5.990735 6.038223 5.062721 6.022670 5.256856 6.060949 0.000000 5.383233 5.133663 5.280807 5.147276 3.792561 2.928020 3.781975 5.028424 7.038552 2.393038 0.000000 4.803864 3.765645 2.937953 3.803295 5.149185 5.272775 5.145688 7.055529 8.330189 2.316339 2.436165 0.000000 6.996714 3.139980 4.080092 3.113444 3.130117 4.077139 3.137660 7.355510 9.444035 4.101975 2.416436 2.416750 0.000000 2.814185 7.237641 6.366077 7.289017 6.598650 5.046987 6.577883 4.093916 4.650424 1.412878 3.006609 3.692932 5.168045 0.000000 4.332226 4.831411 4.316788 4.866287 4.852039 4.294596 4.841741 5.670810 7.073298 1.370185 1.373172 1.384722 2.733500 2.527859 0.000000 6.590623 4.362044 5.102634 4.350202 2.765492 2.818539 2.764034 6.046965 8.318512 3.579350 1.354012 2.720688 1.358736 4.350551 2.298803 0.000000 6.148535 2.759206 2.814683 2.764750 4.371737 5.104902 4.375996 7.718436 9.369417 3.526812 2.723561 1.346074 1.369743 4.817467 2.302571 2.293507 0.000000 1.825597 8.288160 7.068624 8.351577 7.991750 6.397219 7.968352 4.596086 4.076634 2.435473 4.414603 4.713935 6.476841 1.423790 3.760133 5.746881 5.960731 0.000000 4.123271 7.761673 7.326539 7.799912 6.124824 4.088652 6.102790 2.760080 4.125912 2.499160 2.914329 4.455372 5.318484 1.419406 3.097350 4.216242 5.331516 2.434868 0.000000 7.063593 1.863409 1.842390 1.861371 5.285150 6.494148 5.291917 9.246829 10.784164 4.796557 4.256528 2.480247 2.457090 6.165333 3.725491 3.686196 1.533618 7.179229 6.809292 0.000000 7.862336 5.291453 6.495687 5.261242 1.859859 1.848337 1.860160 6.013063 8.736667 4.873053 2.481495 4.255900 2.454170 5.363033 3.717411 1.535598 3.693561 6.786720 4.847078 4.909617 0.000000 4.616807 9.141405 8.683031 9.182421 7.177668 4.840206 7.152280 1.805052 2.816013 3.767543 4.262955 5.843813 6.678961 2.449175 4.497658 5.514113 6.737055 2.791310 1.405999 8.214384 5.941233 0.000000 2.779344 9.594775 8.468347 9.657702 8.830640 6.911229 8.804145 4.113121 2.770275 3.737185 5.409841 6.048841 7.638707 2.472327 4.985812 6.763844 7.249722 1.400922 2.832613 8.526312 7.613971 2.438679 0.000000 4.098374 9.980199 9.196986 10.033119 8.471198 6.239412 8.443817 2.805600 1.802861 4.259086 5.348603 6.528947 7.727421 2.847795 5.285912 6.666221 7.586662 2.425683 2.452867 8.987470 7.249131 1.411546 1.410819 0.000000 2.443699 5.941701 4.507640 6.003489 6.795249 6.052060 6.781005 6.136927 6.534656 1.028649 3.271181 2.372770 4.573331 2.081377 2.013541 4.311864 3.712134 2.561620 3.387468 4.731966 5.711742 4.530552 3.960797 4.768860 0.000000 4.984527 7.227007 7.139377 7.251581 5.117710 3.006216 5.098975 2.886871 4.992683 2.745941 2.181892 4.202317 4.578488 2.170896 2.824611 3.356532 4.835488 3.425618 1.091783 6.361413 3.805550 2.176713 3.924393 3.443829 3.757208 0.000000 2.900635 10.419734 9.105064 10.489016 9.892627 8.002013 9.865158 4.981407 2.894550 4.605810 6.446132 6.877528 8.614273 3.460013 5.917134 7.798024 8.131432 2.170706 3.925156 9.332526 8.691907 3.431662 1.092548 2.176098 4.644947 5.016933 0.000000 0.1658381 0.0726939 0.0540219 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= 291 291 291 292 292 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 17391 NPrTT= 81507 LenC2= 12366 LenP2D= 35144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.62D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 289 289 289 289 289 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -4778.53199832394 -4778.58180667517 -0.049808351223 -4778.58724990155 -0.005443226386 -4778.24147299444 0.345776907110 -4778.83040695386 -0.588933959420 -4778.84905804297 -0.018651089107 -4778.85947171894 -0.010413675971 -4778.86117130884 -0.001699589897 -4778.86124233200 -0.000071023160 -4778.86125788785 -0.000015555857 -4778.86126342604 -0.000005538192 -4778.86153677659 -0.000273350546 -4778.86154556358 -0.000008786985 -4778.86154315662 0.000002406960 -4778.86154596450 -0.000002807879 -4778.86154602046 -0.000000055961 -4778.86154602232 -0.000000001864 -4778.86154602265 -0.000000000326 -4778.86154602259 0.000000000053 -4778.86154602254 0.000000000058 -4778.86154602 20 4.766124589550e+03 -1.834944438227e+04 5.292109532915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325792 IEndB= 325792 NGot= 939524096 MDV= 939316387 LenX= 939316387 LenY= 939214822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.85201171e-01 -9.27381080e-01 -6.28028918e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 17 17 17 17 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.011236957 -0.038184027 0.012809691 0.009207424 0.009880921 0.024351739 -0.012585025 -0.021533518 -0.003149227 0.009195423 0.015733250 -0.021109366 0.015569047 0.004292113 -0.022699667 -0.025789804 0.000086404 0.000260785 0.015771705 -0.001331515 0.022697409 -0.009327679 0.033368399 -0.011838354 -0.035130937 0.012346219 0.001343995 0.022413019 -0.009551217 0.003413091 0.002622750 0.017823082 0.000571807 0.008284144 -0.012791729 -0.000986304 0.011529475 0.007778634 0.000737682 0.031595074 0.015092691 -0.003119831 -0.063702188 -0.018595191 -0.003269934 -0.012425869 0.007138504 0.001142753 -0.001177247 -0.016689751 -0.001680517 -0.015722189 0.018875769 -0.004989957 -0.008319516 0.009510985 -0.007886949 0.017819958 -0.011776050 -0.001557696 -0.000217195 0.021174534 0.003285376 0.011148472 -0.015563207 0.005133941 -0.001014497 -0.006379602 0.001090080 0.011831335 -0.009045236 0.002226539 0.005071737 -0.010410461 -0.000716144 0.004651697 0.000461553 0.002747753 -0.002536069 -0.001711554 0.001191303 0.063702188 0.015304259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4778.89518585968 -4778.89520506426 -0.000019204577 -4778.89520428810 0.000000776159 -4778.89520534978 -0.000001061680 -4778.89520535919 -0.000000009411 -4778.89520537182 -0.000000012626 -4778.89520537233 -0.000000000509 -4778.89520537246 -0.000000000138 -4778.89520537236 0.000000000102 -4778.89520537 9 4.764522422971e+03 -1.822299470714e+04 5.229845397376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325792 IEndB= 325792 NGot= 939524096 MDV= 939316387 LenX= 939316387 LenY= 939214822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22400 0.97502 1.00957 1.09154 0.93572 1.80171 1.78257 1.80293 0.22705 0.22884 0.22763 0.91316 0.66689 0.92211 0.92373 0.57542 0.97204 0.74388 1.22395 0.97507 1.01091 1.09807 0.91124 1.79717 1.80215 1.78694 0.22780 0.22714 0.22885 0.85177 0.91841 0.71918 0.83623 0.90753 0.60925 0.74388 1.22395 0.97514 1.01036 1.10051 0.90168 1.80338 1.77991 1.80316 0.22687 0.22953 0.22703 0.93587 0.62843 0.93167 0.92511 0.48169 0.93051 0.74388 1.22395 0.97506 1.01091 1.09823 0.91073 1.79648 1.80200 1.78779 0.22786 0.22715 0.22874 0.84301 0.91657 0.73045 0.82211 0.90329 0.62425 0.74388 1.22395 0.97508 1.01087 1.09861 0.91074 1.79739 1.80161 1.78727 0.22764 0.22728 0.22878 0.85632 0.91021 0.72376 0.81568 0.91675 0.61361 0.74388 1.22395 0.97516 1.01037 1.09997 0.90394 1.78438 1.79877 1.80324 0.22900 0.22738 0.22703 0.68687 0.87559 0.93249 0.55213 0.85837 0.93240 0.74388 1.22395 0.97508 1.01087 1.09859 0.91087 1.79754 1.80135 1.78737 0.22762 0.22732 0.22877 0.85837 0.90673 0.72506 0.81861 0.91249 0.61550 0.74385 1.22399 0.97498 1.00962 1.09545 0.92179 1.80291 1.78179 1.80249 0.22694 0.22890 0.22764 0.92961 0.65732 0.91665 0.92206 0.55324 0.96426 0.74385 1.22400 0.97494 1.00976 1.09544 0.92134 1.78189 1.80276 1.80252 0.22885 0.22692 0.22763 0.65925 0.92796 0.91716 0.55001 0.92241 0.96318 1.15908 0.83117 0.82390 0.73529 0.96437 1.01788 1.15670 0.07219 0.19502 0.44241 1.15970 0.83028 0.88802 0.73116 1.09189 0.97453 0.88121 0.19332 0.01308 0.30016 1.15974 0.83026 0.89083 0.74086 0.91626 1.14886 0.86814 -0.10439 0.28735 0.28658 1.15976 0.83021 0.89382 0.73965 1.10276 0.96067 0.86714 0.16533 -0.08014 0.26967 1.17432 0.81407 0.76234 0.26642 0.81866 0.93383 0.83891 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N N N N C C C C C C C C C C C H H H -0.023754 0.124466 0.141319 0.127552 0.130578 0.135069 0.130030 0.016500 0.020141 -0.397999 -0.063346 -0.024497 0.091123 0.669091 0.010937 0.324894 0.275150 -0.441473 -0.220148 -0.789396 -0.790799 -0.108326 -0.205105 -0.130318 0.356303 0.354337 0.287670 0.00000 -9.43004315e-01 -9.56119022e-01 9.64754307e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3969 -2.4302 0.0245 3.4134 -212.1093 -202.6897 -197.9375 7.6032 -0.0885 0.0645 -7.8638 1.5558 6.3080 7.6032 -0.0885 0.0645 -169.5731 -96.4278 10.4362 -64.1157 -54.5432 4.0396 -23.4708 -19.9069 3.8718 0.6339 -15660.1683 -6245.3398 -855.2961 334.1969 37.6054 73.6158 40.2101 43.1739 38.6447 -3612.6532 -2679.3922 -1193.8979 11.3350 14.5801 50.1430 0 -4778.8952054 5.341E-9 3.397E-5 -5.8465593,1.1567074,4.6898519,5.6527739,-0.065768,0.0479179 C01 [X(C11H3Cl9N4)] -0.9430043 -0.956119 0.0096475 @ -0.000016015 0.000051921 0.000002400 0.000014314 0.000005947 0.000045916 -0.000016100 -0.000018675 -0.000003164 -0.000009924 -0.000011149 0.000026042 -0.000000991 -0.000001167 0.000012899 -0.000012517 -0.000002202 -0.000000686 0.000016503 0.000006670 0.000039958 -0.000003781 0.000018168 -0.000002302 -0.000044720 0.000017601 0.000006174 0.000002786 0.000003921 -0.000045664 0.000040354 0.000083516 -0.000014390 0.000055948 -0.000034600 -0.000013287 0.000012809 0.000000352 -0.000044820 0.000016270 0.000078304 0.000039926 -0.000052235 -0.000048424 0.000019560 -0.000020997 -0.000057830 0.000029276 -0.000050880 0.000030218 0.000072603 0.000003765 -0.000122376 -0.000003539 -0.000020870 -0.000004658 -0.000017271 0.000016462 0.000020462 -0.000093492 0.000012675 0.000001327 -0.000060307 0.000009789 -0.000023549 -0.000014176 0.000003401 0.000052159 -0.000009897 0.000043480 -0.000040718 -0.000002181 -0.000008411 0.000000147 -0.000001167 0.000010102 -0.000004355 0.000029027 -0.000001217 -0.000001010 0.000002563 507.22149999999993 AuxInfo=1/0/N:23,19,24,22,18,14,16,17,15,21,20,9,8,1,5,6,7,2,3,4,10,13,11,12/E:(7,8)(10,11)(15,16,17,18,19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,22.2,23.2,24.2/rA:27ClClClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHH/rB:;;;;;;;;;;;;s10;s10s11s12;s11s13;s12s13;s1s14;s14;s2s3s4s17;s5s6s7s16;s8s19;s18;s9s22s23;s10;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000034962 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H3Cl9N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 507.22149999999993 0 1 AuxInfo=1/0/N:23,19,24,22,18,14,16,17,15,21,20,9,8,1,5,6,7,2,3,4,10,13,11,12/E:(7,8)(10,11)(15,16,17,18,19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,22.2,23.2,24.2/rA:27ClClClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHH/rB:;;;;;;;;;;;;s10;s10s11s12;s11s13;s12s13;s1s14;s14;s2s3s4s17;s5s6s7s16;s8s19;s18;s9s22s23;s10;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23596.inp" -scrdir="/scratch/" chk=000034962-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 000034962 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 35 35 35 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000134 0.000042 0.123576 0.033329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.161558e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3449.7317369403 318 696 318 125 125 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 27 27 27 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 0 507.22149999999993 AuxInfo=1/0/N:23,19,24,22,18,14,16,17,15,21,20,9,8,1,5,6,7,2,3,4,10,13,11,12/E:(7,8)(10,11)(15,16,17,18,19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,22.2,23.2,24.2/rA:27ClClClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHH/rB:;;;;;;;;;;;;s10;s10s11s12;s11s13;s12s13;s1s14;s14;s2s3s4s17;s5s6s7s16;s8s19;s18;s9s22s23;s10;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.233485 0.000000 6.486482 3.017453 0.000000 8.309696 3.036278 3.015409 0.000000 8.984227 5.853500 6.951487 4.958794 0.000000 7.811344 6.963455 7.898593 6.942318 3.015915 0.000000 8.962833 4.997621 6.975402 5.807511 3.035061 3.016380 0.000000 6.421669 10.041205 9.980902 10.068262 7.159865 4.477184 7.135319 0.000000 5.530929 11.747243 10.990562 11.800976 9.919821 7.496532 9.890243 3.291753 0.000000 3.012597 5.939507 4.958062 5.990735 6.038223 5.062720 6.022670 5.256856 6.060949 0.000000 5.383233 5.133663 5.280807 5.147276 3.792561 2.928020 3.781975 5.028424 7.038552 2.393038 0.000000 4.803864 3.765645 2.937952 3.803295 5.149185 5.272774 5.145688 7.055529 8.330189 2.316339 2.436165 0.000000 6.996714 3.139980 4.080092 3.113444 3.130117 4.077138 3.137660 7.355509 9.444035 4.101975 2.416436 2.416750 0.000000 2.814185 7.237641 6.366077 7.289017 6.598650 5.046987 6.577883 4.093916 4.650424 1.412878 3.006609 3.692932 5.168045 0.000000 4.332227 4.831410 4.316788 4.866286 4.852038 4.294596 4.841741 5.670810 7.073298 1.370185 1.373172 1.384722 2.733500 2.527859 0.000000 6.590623 4.362044 5.102634 4.350201 2.765492 2.818539 2.764035 6.046965 8.318512 3.579349 1.354012 2.720688 1.358735 4.350551 2.298803 0.000000 6.148536 2.759206 2.814683 2.764749 4.371736 5.104901 4.375996 7.718436 9.369417 3.526812 2.723561 1.346074 1.369743 4.817467 2.302571 2.293507 0.000000 1.825596 8.288160 7.068625 8.351578 7.991751 6.397219 7.968352 4.596086 4.076634 2.435474 4.414604 4.713936 6.476842 1.423790 3.760134 5.746881 5.960731 0.000000 4.123271 7.761672 7.326539 7.799911 6.124823 4.088652 6.102790 2.760081 4.125912 2.499160 2.914329 4.455372 5.318483 1.419406 3.097351 4.216241 5.331516 2.434868 0.000000 7.063593 1.863410 1.842390 1.861371 5.285149 6.494147 5.291917 9.246828 10.784163 4.796556 4.256527 2.480247 2.457090 6.165332 3.725490 3.686195 1.533617 7.179229 6.809291 0.000000 7.862336 5.291454 6.495687 5.261242 1.859859 1.848336 1.860160 6.013063 8.736666 4.873052 2.481495 4.255900 2.454170 5.363033 3.717411 1.535598 3.693561 6.786721 4.847077 4.909616 0.000000 4.616807 9.141405 8.683031 9.182421 7.177667 4.840205 7.152279 1.805052 2.816013 3.767543 4.262955 5.843813 6.678960 2.449175 4.497658 5.514113 6.737055 2.791311 1.405999 8.214383 5.941232 0.000000 2.779343 9.594775 8.468347 9.657702 8.830640 6.911229 8.804145 4.113122 2.770275 3.737185 5.409841 6.048842 7.638707 2.472327 4.985812 6.763844 7.249722 1.400921 2.832613 8.526312 7.613971 2.438680 0.000000 4.098374 9.980199 9.196987 10.033119 8.471198 6.239412 8.443818 2.805600 1.802861 4.259086 5.348603 6.528948 7.727421 2.847795 5.285913 6.666221 7.586662 2.425683 2.452867 8.987470 7.249130 1.411546 1.410820 0.000000 2.443700 5.941700 4.507640 6.003488 6.795249 6.052060 6.781005 6.136926 6.534656 1.028649 3.271180 2.372770 4.573331 2.081376 2.013541 4.311864 3.712134 2.561621 3.387467 4.731965 5.711742 4.530551 3.960797 4.768860 0.000000 4.984528 7.227007 7.139377 7.251581 5.117710 3.006216 5.098975 2.886871 4.992683 2.745941 2.181892 4.202317 4.578488 2.170897 2.824611 3.356532 4.835488 3.425619 1.091783 6.361413 3.805549 2.176713 3.924394 3.443829 3.757208 0.000000 2.900635 10.419734 9.105064 10.489015 9.892626 8.002012 9.865158 4.981407 2.894550 4.605810 6.446132 6.877528 8.614272 3.460012 5.917134 7.798024 8.131432 2.170705 3.925156 9.332525 8.691906 3.431662 1.092548 2.176098 4.644947 5.016933 0.000000 C11H3Cl9N4 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 0 507.22149999999993 AuxInfo=1/0/N:23,19,24,22,18,14,16,17,15,21,20,9,8,1,5,6,7,2,3,4,10,13,11,12/E:(7,8)(10,11)(15,16,17,18,19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,22.2,23.2,24.2/rA:27ClClClClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHH/rB:;;;;;;;;;;;;s10;s10s11s12;s11s13;s12s13;s1s14;s14;s2s3s4s17;s5s6s7s16;s8s19;s18;s9s22s23;s10;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1658381 0.0726939 0.0540219 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= 17391 NPrTT= 81507 LenC2= 12366 LenP2D= 35144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.62D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 288 289 289 289 289 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -4778.57326227363 -4778.07472822314 0.498534050494 -4778.73264311640 -0.657914893254 -4778.71100637959 0.021636736805 -4778.81085703174 -0.099850652146 -4778.89001027001 -0.079153238275 -4778.89444700905 -0.004436739033 -4778.89494611312 -0.000499104075 -4778.89513987074 -0.000193757618 -4778.89515547002 -0.000015599284 -4778.89517938640 -0.000023916380 -4778.89519034538 -0.000010958982 -4778.89518550860 0.000004836780 -4778.89519203303 -0.000006524422 -4778.89519226027 -0.000000227241 -4778.89519226729 -0.000000007019 -4778.89519226844 -0.000000001151 -4778.89519226851 -0.000000000071 -4778.89519226853 -0.000000000020 -4778.89519227 19 4.764522467756e+03 -1.822299488233e+04 5.229845485364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326296 IEndB= 326296 NGot= 939524096 MDV= 939315883 LenX= 939315883 LenY= 939214318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.87D-14 1.19D-09 XBig12= 9.69D+02 2.20D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.87D-14 1.19D-09 XBig12= 2.66D+02 2.71D+00. 81 vectors produced by pass 2 Test12= 2.87D-14 1.19D-09 XBig12= 2.41D+00 2.04D-01. 81 vectors produced by pass 3 Test12= 2.87D-14 1.19D-09 XBig12= 8.17D-03 7.44D-03. 81 vectors produced by pass 4 Test12= 2.87D-14 1.19D-09 XBig12= 9.00D-06 3.60D-04. 46 vectors produced by pass 5 Test12= 2.87D-14 1.19D-09 XBig12= 3.13D-09 5.69D-06. 3 vectors produced by pass 6 Test12= 2.87D-14 1.19D-09 XBig12= 8.27D-13 1.12D-07. 3 vectors produced by pass 7 Test12= 2.87D-14 1.19D-09 XBig12= 1.13D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.724 2.717 265.645 -0.152 -0.015 138.259 680.455 19.434 520.833 -0.472 -0.037 265.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3216.800S Mon May 8 15:04:27 2017 -100.75132 -100.74019 -100.73782 -100.73775 -100.73716 -100.73599 -100.73587 -100.73510 -100.73159 -14.10013 -14.06803 -14.06693 -14.05979 -10.10172 -10.09993 -10.07395 -10.05175 -10.05061 -10.01532 -10.01307 -10.00853 -10.00759 -9.96696 -9.95514 -9.23018 -9.21883 -9.21634 -9.21627 -9.21587 -9.21451 -9.21439 -9.21395 -9.21046 -7.05593 -7.04574 -7.04329 -7.04322 -7.04288 -7.04226 -7.04180 -7.04142 -7.04132 -7.04022 -7.03674 -7.03039 -7.03014 -7.02804 -7.02796 -7.02760 -7.02752 -7.02747 -7.02700 -7.02623 -7.02611 -7.02585 -7.02580 -7.02564 -7.02519 -7.02238 -7.02166 -1.01541 -0.94895 -0.90918 -0.88609 -0.86706 -0.86178 -0.85821 -0.83350 -0.80577 -0.78390 -0.77987 -0.77840 -0.77720 -0.77637 -0.73023 -0.70517 -0.70385 -0.67559 -0.63673 -0.60529 -0.59498 -0.56679 -0.56100 -0.53885 -0.51706 -0.48793 -0.48249 -0.47006 -0.46906 -0.45690 -0.45072 -0.44263 -0.43979 -0.43358 -0.42912 -0.42808 -0.41557 -0.39657 -0.38517 -0.37918 -0.36096 -0.35697 -0.34927 -0.33110 -0.32016 -0.31932 -0.31844 -0.31701 -0.31428 -0.31004 -0.30867 -0.30522 -0.30323 -0.29674 -0.29319 -0.29144 -0.28952 -0.28629 -0.28419 -0.27867 -0.27671 -0.26426 -0.25909 -0.25729 -0.23542 -0.14630 -0.13345 -0.10412 -0.10200 -0.08753 -0.07891 -0.07641 -0.06437 -0.05471 -0.05054 -0.04358 -0.02711 -0.00538 0.03209 0.04688 0.05635 0.08424 0.09939 0.11231 0.12271 0.12896 0.14461 0.14758 0.15747 0.17710 0.19302 0.19439 0.19692 0.20693 0.23411 0.23944 0.25388 0.26422 0.27949 0.28086 0.28356 0.28855 0.28968 0.30295 0.30995 0.31118 0.31385 0.32601 0.32745 0.33673 0.34294 0.34726 0.34810 0.35310 0.35719 0.36448 0.37114 0.37816 0.39208 0.40527 0.41095 0.42087 0.42592 0.42893 0.44360 0.46402 0.47358 0.48565 0.49629 0.50157 0.51449 0.52446 0.52807 0.53598 0.54821 0.55180 0.55753 0.56376 0.57071 0.58792 0.59800 0.60940 0.61350 0.62625 0.62949 0.63065 0.64371 0.64833 0.65726 0.66155 0.66663 0.67082 0.67961 0.68246 0.69235 0.69855 0.70090 0.71144 0.71824 0.72125 0.72721 0.73947 0.74014 0.74965 0.75822 0.77049 0.77302 0.78628 0.79967 0.82972 0.84269 0.84440 0.87322 0.88637 0.88837 0.92223 0.92258 0.94060 0.95283 0.97235 0.98363 0.99107 1.00095 1.03839 1.07112 1.08105 1.09573 1.10412 1.12327 1.16802 1.19327 1.22041 1.27721 1.29853 1.39034 1.39378 1.45757 1.46561 5.82759 5.82899 5.83322 5.83641 5.83974 5.84048 5.84141 5.85902 5.86411 5.86607 5.86667 5.87039 5.87190 5.87344 5.87551 5.87621 5.88209 5.88294 5.88630 5.88647 5.88741 5.89063 5.89091 5.89674 5.89838 5.91248 5.93644 8.56321 8.64564 8.65963 8.68967 8.71508 8.72917 8.74608 8.82828 8.88848 22.21965 22.36077 22.39045 22.39656 22.47963 22.49079 22.51169 22.54497 22.60577 22.64548 22.74080 31.41132 31.45039 31.49981 31.51050 217.43816 217.53098 217.53721 217.56741 217.59914 217.62209 217.63699 217.73621 217.80430 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C C H H H -0.023723 0.124455 0.141329 0.127536 0.130600 0.135047 0.130041 0.016518 0.020105 -0.397988 -0.063324 -0.024508 0.091115 0.669056 0.010965 0.324849 0.275196 -0.441514 -0.220149 -0.789400 -0.790807 -0.108381 -0.205108 -0.130220 0.356301 0.354340 0.287670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C C -0.023723 0.124455 0.141329 0.127536 0.130600 0.135047 0.130041 0.016518 0.020105 -0.041687 -0.063324 -0.024508 0.091115 0.669056 0.010965 0.324849 0.275196 -0.441514 0.134191 -0.789400 -0.790807 -0.108381 0.082561 -0.130220 0.00000 -9.12228331e-01 -9.85579436e-01 -9.50802792e-03 3.82724014e+02 2.71741285e+00 2.65645308e+02 -1.52416354e-01 -1.47006376e-02 1.38259101e+02 -8.7413 -3.3411 -2.8453 -0.0027 -0.0026 0.0009 3.3500 7.8761 17.6589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5162 6.0944 17.6391 33.1271 38.9826 58.1786 74.7186 81.2171 107.4965 112.6016 137.8801 141.2458 155.0129 180.3806 182.3003 200.5770 208.7758 210.8040 224.3299 248.1904 252.1743 252.5934 279.9056 294.2761 309.7280 311.0692 331.4885 373.1326 380.0389 383.0751 425.4815 451.5603 454.6159 484.6102 538.3267 609.3818 612.6639 639.6900 646.3436 658.3102 674.7946 704.5729 731.6569 735.3698 749.1485 769.8020 782.0087 791.2301 805.6135 840.9654 857.5431 898.3463 905.8408 936.6128 1006.4037 1019.1796 1040.1037 1117.3157 1174.7368 1236.9559 1242.4896 1287.6336 1312.0178 1357.8256 1371.4283 1396.3131 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