Gaussian 09 GINC-KIMIK2077 CBGUSER 000219486 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.60429999999985 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,18,6,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;;s5;s6;s6;s8s9;s8s10;s4s7;s7;s7;s14;s15;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-608.inp" -scrdir="/scratch/" chk=000219486.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219486 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 5 5 6 13 8 9 10 13 14 15 11 12 11 19 12 20 21 22 23 16 24 17 25 18 26 18 27 1.7232 1.2213 1.2213 1.4185 1.2921 1.472 1.412 1.412 1.4802 1.4077 1.4059 1.4065 1.4065 1.3898 1.0901 1.3898 1.0901 1.0967 1.0967 1.1056 1.395 1.0907 1.3968 1.095 1.3986 1.0904 1.3964 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 4 4 9 13 13 14 5 5 11 6 6 11 6 6 12 8 8 9 8 8 10 4 4 7 7 7 16 7 7 17 14 14 18 15 15 18 1 1 16 4 5 5 5 6 6 6 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 18 18 18 13 3 8 8 9 10 10 14 15 15 11 12 12 11 19 19 12 20 20 9 21 21 10 22 22 7 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 124.8476 124.5907 117.7045 117.7046 119.5241 119.5261 120.6234 118.5611 121.607 119.8318 119.4799 119.4799 121.04 119.5954 120.034 120.3612 119.5954 120.0342 120.361 119.5714 119.5416 120.8868 119.5715 119.5417 120.8867 120.0084 125.1345 114.857 120.3084 120.3515 119.34 120.2905 119.7348 119.9747 118.752 120.7102 120.5379 118.7796 120.5641 120.6563 118.8975 119.0647 122.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 2 2 3 3 4 4 10 10 4 4 9 9 14 14 15 15 13 13 15 15 13 13 14 14 5 5 12 12 5 5 11 11 6 6 19 19 6 6 20 20 7 7 24 24 7 7 25 25 14 14 26 26 15 15 27 27 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 7 23 11 12 11 12 11 19 11 19 12 20 12 20 4 23 4 23 16 24 16 24 17 25 17 25 9 21 9 21 10 22 10 22 8 21 8 21 8 22 8 22 18 26 18 26 18 27 18 27 1 17 1 17 1 16 1 16 93.2802 -93.2377 -179.9873 -0.0096 -0.1506 179.9768 -179.9943 0.1331 173.0744 -5.8196 -0.3347 -179.2287 -173.0738 5.8195 0.3352 179.2285 -179.9938 0.0263 0.0058 -179.9741 179.999 -0.0003 -0.0006 -179.9999 -179.9993 -0.0001 0.0003 179.9995 179.6242 -0.2339 -0.5052 179.6367 -179.6237 0.2343 0.5057 -179.6363 0.4142 -179.7297 179.3045 -0.8394 -0.4151 179.7288 -179.3048 0.8392 0.0005 -179.9995 179.9998 -0.0002 0.0 179.9998 -179.9992 0.0007 179.9996 -0.0002 -0.0004 179.9999 -179.9998 -0.0001 0.0004 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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= 8515 NPrTT= 43769 LenC2= 6896 LenP2D= 22657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.78D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00739 0.01028 0.01444 0.01636 0.01706 0.01772 0.01911 0.02016 0.02040 0.02049 0.02064 0.02077 0.02086 0.02101 0.02107 0.02118 0.02120 0.02127 0.02134 0.02136 0.02139 0.02441 0.03119 0.09979 0.15157 0.15664 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16070 0.16951 0.21683 0.21999 0.22003 0.22729 0.23236 0.24426 0.24728 0.24927 0.24944 0.25000 0.25000 0.25004 0.25481 0.29102 0.31965 0.33139 0.34054 0.34087 0.34242 0.34731 0.34738 0.34784 0.34805 0.34809 0.35451 0.40359 0.41337 0.41559 0.41742 0.43335 0.44148 0.44219 0.44945 0.45528 0.45761 0.46072 0.46687 0.49387 0.70462 0.72048 0.94800 RFO step: Lambda=-1.37766315D-06. 1 2 3 0.00192757 0.00000190 0.00000000 0.00000086 0.00000021 0.00000021 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 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 3.43611 2.44664 2.44664 2.66135 2.46476 2.78608 2.69473 2.69474 2.78345 2.68441 2.68908 2.67230 2.67228 2.65343 2.06778 2.65345 2.06778 2.06562 2.06563 2.09700 2.66519 2.07234 2.65789 2.06850 2.66251 2.06607 2.67000 2.06657 2.17734 2.15999 2.06159 2.06161 2.09700 2.09714 2.08660 2.08364 2.11705 2.08249 2.08031 2.08036 2.12252 2.09989 2.08007 2.10321 2.09988 2.08011 2.10318 2.07868 2.08205 2.12245 2.07868 2.08204 2.12246 2.13724 2.11809 2.02785 2.10795 2.09228 2.08296 2.10386 2.07043 2.10890 2.06784 2.11294 2.10241 2.07247 2.11192 2.09880 2.07641 2.07501 2.13177 1.61025 -1.60673 3.14154 -0.00001 0.00045 3.14137 3.14155 -0.00072 3.08365 -0.05114 0.01699 -3.11780 -3.08361 0.05111 -0.01695 3.11776 -3.14129 0.00026 0.00047 -3.14116 -3.14138 0.00020 0.00004 -3.14156 3.14137 -0.00014 -0.00005 -3.14156 3.13798 -0.00123 -0.00291 3.14105 -3.13794 0.00126 0.00295 -3.14103 -0.00715 3.13201 3.12755 -0.01648 0.00707 -3.13207 -3.12755 0.01649 0.00001 -3.14159 -3.14157 0.00002 0.00000 -3.14158 3.14151 -0.00006 3.14156 -0.00006 -0.00003 3.14153 -3.14157 0.00006 0.00001 -3.14155 -0.00013 -0.00026 -0.00026 -0.00015 -0.00040 -0.00025 0.00004 0.00004 0.00016 0.00004 -0.00004 0.00016 0.00015 -0.00009 0.00001 -0.00009 0.00001 0.00006 0.00006 0.00002 0.00006 0.00004 0.00008 0.00000 0.00017 0.00003 0.00014 0.00003 0.00017 0.00011 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00006 0.00010 0.00010 -0.00021 -0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00012 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 -0.00003 0.00005 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00006 0.00005 -0.00011 0.00004 -0.00001 0.00000 0.00000 -0.00007 -0.00006 0.00006 0.00007 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00004 -0.00003 -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 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 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 0.00007 0.00004 0.00004 0.00002 0.00001 -0.00020 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00010 -0.00010 0.00005 0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00005 -0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00005 -0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00003 -0.00004 0.00003 0.00002 -0.00003 -0.00004 0.00007 -0.00011 0.00016 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00013 0.00010 -0.00014 -0.00016 -0.00013 -0.00010 0.00014 0.00016 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00009 0.00006 -0.00005 -0.00002 -0.00009 -0.00006 0.00003 0.00006 0.00005 0.00008 -0.00003 -0.00006 -0.00005 -0.00008 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 -0.00061 -0.00044 -0.00044 -0.00028 -0.00060 -0.00092 0.00007 0.00007 0.00051 0.00004 -0.00014 0.00041 0.00040 -0.00025 0.00002 -0.00025 0.00002 0.00018 0.00018 0.00003 0.00014 0.00011 0.00017 0.00002 0.00035 0.00007 0.00026 0.00006 0.00082 0.00035 -0.00018 -0.00017 -0.00009 -0.00006 0.00001 -0.00022 -0.00002 0.00024 0.00050 0.00050 -0.00099 -0.00015 0.00031 -0.00015 -0.00015 0.00031 -0.00016 0.00063 -0.00030 -0.00033 0.00063 -0.00030 -0.00033 -0.00024 0.00049 -0.00026 -0.00017 0.00011 0.00005 -0.00014 0.00016 -0.00002 0.00021 -0.00021 0.00000 0.00022 -0.00020 -0.00002 0.00021 0.00015 -0.00036 0.00199 -0.00015 0.00018 -0.00024 -0.00076 -0.00046 0.00047 0.00077 -0.00092 -0.00215 0.00120 -0.00003 0.00094 0.00213 -0.00118 0.00001 -0.00024 0.00016 -0.00026 0.00015 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00081 0.00073 0.00050 0.00042 -0.00079 -0.00072 -0.00048 -0.00041 -0.00086 -0.00077 0.00040 0.00048 0.00082 0.00075 -0.00039 -0.00046 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00039 -0.00039 -0.00027 -0.00058 -0.00112 0.00007 0.00007 0.00053 0.00003 -0.00015 0.00045 0.00045 -0.00027 0.00001 -0.00027 0.00002 0.00018 0.00018 0.00001 0.00016 0.00011 0.00018 0.00002 0.00032 0.00005 0.00024 0.00004 0.00091 0.00024 -0.00012 -0.00012 -0.00007 -0.00005 0.00000 -0.00023 -0.00002 0.00026 0.00054 0.00054 -0.00109 -0.00015 0.00030 -0.00014 -0.00015 0.00030 -0.00015 0.00069 -0.00035 -0.00033 0.00068 -0.00035 -0.00034 -0.00026 0.00053 -0.00027 -0.00017 0.00010 0.00006 -0.00014 0.00015 -0.00001 0.00016 -0.00019 0.00003 0.00018 -0.00017 0.00000 0.00018 0.00011 -0.00029 0.00188 0.00001 0.00017 -0.00024 -0.00073 -0.00047 0.00048 0.00074 -0.00079 -0.00205 0.00106 -0.00020 0.00081 0.00203 -0.00104 0.00018 -0.00024 0.00016 -0.00025 0.00014 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00085 0.00074 0.00059 0.00048 -0.00083 -0.00074 -0.00057 -0.00047 -0.00083 -0.00072 0.00045 0.00056 0.00079 0.00069 -0.00044 -0.00054 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.43556 2.44625 2.44624 2.66108 2.46418 2.78495 2.69480 2.69481 2.78398 2.68444 2.68893 2.67275 2.67272 2.65315 2.06779 2.65318 2.06780 2.06580 2.06581 2.09701 2.66536 2.07245 2.65807 2.06852 2.66283 2.06612 2.67024 2.06662 2.17825 2.16023 2.06146 2.06149 2.09693 2.09709 2.08660 2.08341 2.11703 2.08275 2.08086 2.08090 2.12143 2.09974 2.08037 2.10307 2.09973 2.08041 2.10303 2.07937 2.08170 2.12211 2.07937 2.08169 2.12213 2.13698 2.11862 2.02758 2.10778 2.09238 2.08302 2.10372 2.07058 2.10889 2.06800 2.11275 2.10244 2.07265 2.11174 2.09880 2.07659 2.07512 2.13148 1.61213 -1.60672 -3.14148 -0.00025 -0.00027 3.14090 -3.14115 0.00002 3.08286 -0.05319 0.01805 -3.11800 -3.08279 0.05314 -0.01799 3.11794 -3.14153 0.00041 0.00023 -3.14102 -3.14141 0.00017 0.00002 -3.14157 3.14140 -0.00013 -0.00003 -3.14156 3.13884 -0.00049 -0.00233 3.14153 -3.13878 0.00052 0.00239 -3.14150 -0.00798 3.13129 3.12800 -0.01592 0.00786 -3.13138 -3.12800 0.01595 0.00003 -3.14158 -3.14156 0.00002 -0.00001 -3.14158 3.14152 -0.00005 3.14156 -0.00007 -0.00003 3.14154 -3.14156 0.00006 0.00001 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000078 0.008205 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.431531e-06 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 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 5 5 6 13 8 9 10 13 14 15 11 12 11 19 12 20 21 22 23 16 24 17 25 18 26 18 27 1.8183 1.2947 1.2947 1.4083 1.3043 1.4743 1.426 1.426 1.4729 1.4205 1.423 1.4141 1.4141 1.4041 1.0942 1.4041 1.0942 1.0931 1.0931 1.1097 1.4104 1.0966 1.4065 1.0946 1.4089 1.0933 1.4129 1.0936 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 2 2 3 4 4 9 13 13 14 5 5 11 6 6 11 6 6 12 8 8 9 8 8 10 4 4 7 7 7 16 7 7 17 14 14 18 15 15 18 1 1 16 4 5 5 5 6 6 6 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 18 18 18 13 3 8 8 9 10 10 14 15 15 11 12 12 11 19 19 12 20 20 9 21 21 10 22 22 7 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 124.7521 123.7583 118.1203 118.1215 120.1493 120.1574 119.5534 119.3837 121.2983 119.318 119.1931 119.1957 121.6112 120.3146 119.1794 120.5049 120.3142 119.1814 120.5033 119.0996 119.2928 121.6074 119.0996 119.2921 121.6081 122.4549 121.3577 116.1874 120.7765 119.8788 119.3447 120.5423 118.6267 120.8309 118.4784 121.0624 120.4592 118.7437 121.0039 120.2524 118.9693 118.8895 122.1411 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 13 13 6 6 2 2 3 3 4 4 10 10 4 4 9 9 14 14 15 15 13 13 15 15 13 13 14 14 5 5 12 12 5 5 11 11 6 6 19 19 6 6 20 20 7 7 24 24 7 7 25 25 14 14 26 26 15 15 27 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 7 23 11 12 11 12 11 19 11 19 12 20 12 20 4 23 4 23 16 24 16 24 17 25 17 25 9 21 9 21 10 22 10 22 8 21 8 21 8 22 8 22 18 26 18 26 18 27 18 27 1 17 1 17 1 16 1 92.2606 -92.0587 -180.0033 -0.0005 0.026 179.9871 -180.0023 -0.0412 176.6803 -2.9301 0.9734 -178.6369 -176.6776 2.9283 -0.9711 178.6347 -179.9826 0.0147 0.0272 -179.9754 -179.9879 0.0112 0.0025 -179.9984 179.9875 -0.008 -0.0027 -179.9981 179.7932 -0.0707 -0.1669 179.9692 -179.7909 0.072 0.1692 -179.9679 -0.4097 179.4509 179.1954 -0.9439 0.4051 -179.4545 -179.1955 0.9449 0.0006 -179.9996 -179.9986 0.0012 -0.0001 -179.999 179.9952 -0.0037 179.9983 -0.0035 -0.0015 179.9967 -179.9985 0.0033 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60429999999985 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,18,6,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;;s5;s6;s6;s8s9;s8s10;s4s7;s7;s7;s14;s15;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.019349 0.000000 13.019506 2.162610 0.000000 6.741269 6.327113 6.327114 0.000000 12.406652 1.221322 1.221323 5.666335 0.000000 8.153869 4.940809 4.940810 1.418537 4.253229 0.000000 4.501328 8.615249 8.615271 2.402824 7.980814 3.750312 0.000000 10.934732 2.308692 2.308693 4.194885 1.472005 2.781228 6.513538 0.000000 8.937537 4.124276 4.723883 2.445391 3.759638 1.411966 4.609044 2.416391 0.000000 8.937801 4.723881 4.124277 2.445414 3.759638 1.411964 4.609042 2.416391 2.453241 0.000000 10.315417 2.735712 3.574889 3.710898 2.486502 2.421439 5.951866 1.406478 1.389770 2.817597 0.000000 10.315644 3.574887 2.735712 3.710913 2.486501 2.421438 5.951865 1.406478 2.817596 1.389770 2.448757 0.000000 5.981081 7.204627 7.204559 1.292137 6.559742 2.403443 1.480163 5.103641 3.304660 3.304393 4.589307 4.589117 0.000000 3.985633 9.623078 9.623009 3.658409 9.003821 4.886069 1.407657 7.562285 5.682960 5.682715 6.997296 6.997100 2.482875 0.000000 3.987461 9.127263 9.127442 2.864262 8.497140 4.276869 1.405851 7.031793 5.116025 5.116442 6.460592 6.460919 2.519612 2.434502 0.000000 2.693411 10.945282 10.945272 4.830870 10.329504 6.146468 2.430972 8.874641 6.937491 6.937392 8.283929 8.283848 3.771024 1.395033 2.811057 0.000000 2.693902 10.511676 10.511886 4.259850 9.890601 5.673553 2.430696 8.426726 6.480643 6.481085 7.835362 7.835726 3.796595 2.810651 1.396777 2.444996 0.000000 1.723154 11.324142 11.324259 5.046570 10.704715 6.451964 2.778175 9.232861 7.255491 7.255690 8.628050 8.628217 4.257997 2.403979 2.403963 1.398573 1.396412 0.000000 8.581548 4.795976 5.690188 2.674695 4.640930 2.173154 4.462339 3.409468 1.090063 3.438783 2.156651 3.907518 3.346145 5.478835 4.924764 6.658027 6.209419 6.948650 0.000000 8.582037 5.690184 4.795972 2.674735 4.640927 2.173154 4.462339 3.409465 3.438783 1.090061 3.907517 2.156648 3.345684 5.478390 4.925531 6.657850 6.210239 6.949022 4.335895 0.000000 11.021442 2.423154 3.903086 4.607212 2.691578 3.424459 6.743772 2.168379 2.167699 3.914017 1.096665 3.435675 5.429181 7.747898 7.235263 9.013601 8.576503 9.358912 2.503745 5.003973 0.000000 11.021818 3.903086 2.423154 4.607232 2.691578 3.424458 6.743771 2.168380 3.914017 2.167699 3.435676 1.096665 5.428898 7.747584 7.235779 9.013470 8.577089 9.359184 5.003974 2.503741 4.329215 0.000000 6.504542 7.146650 7.146560 2.129844 6.520103 2.751262 2.188379 5.131650 3.511794 3.511375 4.661598 4.661287 1.105592 2.628265 3.468950 4.021747 4.618750 4.812679 3.596682 3.595964 5.463245 5.462778 0.000000 4.844259 9.486415 9.486227 3.977489 8.882226 4.994157 2.173189 7.492700 5.729834 5.729300 6.960534 6.960099 2.690489 1.090702 3.425589 2.151013 3.901348 3.392720 5.567759 5.566793 7.687385 7.686691 2.363122 0.000000 4.856599 8.558769 8.559035 2.558608 7.932904 3.862578 2.168549 6.497149 4.672470 4.673151 5.954885 5.955416 2.742261 3.425761 1.095031 3.906068 2.162966 3.400594 4.544262 4.545503 6.729044 6.729873 3.826866 4.329807 0.000000 2.842935 11.764800 11.764734 5.790535 11.159040 7.049332 3.423749 9.723319 7.811187 7.810961 9.135120 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72497 -18.78899 -18.78898 -14.21460 -14.03381 -9.98391 -9.98131 -9.97237 -9.96276 -9.94186 -9.93962 -9.93749 -9.93665 -9.93554 -9.93552 -9.93396 -9.93043 -9.93041 -9.20610 -7.03136 -7.01817 -7.01728 -1.16531 -0.99438 -0.89349 -0.85154 -0.81852 -0.79642 -0.74587 -0.71605 -0.71139 -0.70414 -0.65163 -0.59748 -0.58633 -0.58202 -0.55259 -0.53331 -0.50487 -0.49602 -0.48660 -0.48427 -0.45741 -0.44415 -0.43525 -0.42929 -0.41965 -0.41553 -0.40921 -0.40584 -0.38624 -0.38580 -0.36509 -0.35140 -0.34711 -0.34026 -0.33185 -0.29810 -0.28893 -0.28544 -0.27050 -0.26235 -0.25722 -0.25438 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97440 1.00991 1.08881 0.92505 1.78366 1.80202 1.80322 0.22818 0.22757 0.22681 0.68828 0.91202 0.93484 0.52728 0.95559 0.93533 1.13259 0.85895 0.98091 0.90634 1.28228 1.01957 1.05047 0.37961 0.22599 0.35832 1.13259 0.85895 0.98091 0.90633 1.28224 1.01952 1.05057 0.37959 0.22596 0.35838 1.15961 0.83046 0.86966 0.77507 0.96066 0.87680 1.11959 -0.04878 0.28027 0.27590 1.15949 0.83052 0.90096 0.55648 1.03436 0.96695 0.98456 0.18951 0.04497 0.29617 1.17441 0.81397 0.77100 0.38042 0.84875 0.95073 0.77560 -0.11343 -0.14322 0.20331 1.17434 0.81398 0.75829 0.40007 0.90636 0.78964 0.92661 -0.13804 0.21773 -0.31500 1.17433 0.81401 0.76518 0.35583 0.78070 0.95373 0.86328 -0.04018 -0.23221 0.22928 1.17433 0.81407 0.75028 0.54178 0.92415 0.92793 0.78607 0.05834 0.13758 0.24497 1.17433 0.81407 0.75028 0.54177 0.92415 0.92787 0.78614 0.05830 0.13772 0.24485 1.17438 0.81404 0.75602 0.54506 0.93696 0.94515 0.73925 0.09673 0.12045 0.21501 1.17438 0.81404 0.75602 0.54507 0.93697 0.94515 0.73925 0.09675 0.12050 0.21496 1.17448 0.81400 0.77429 0.54717 0.91492 0.71763 0.93470 0.04914 0.20544 0.25766 1.17438 0.81402 0.75572 0.53995 0.92866 0.74843 0.94464 0.06499 0.24214 0.14657 1.17438 0.81398 0.75595 0.55868 0.93797 0.73610 0.94346 0.08944 0.21227 0.13111 1.17435 0.81406 0.75241 0.51333 0.93796 0.77562 0.92013 0.06429 0.22234 0.03736 1.17435 0.81405 0.75312 0.51152 0.92197 0.77046 0.93905 -0.02553 0.22604 0.11796 1.17440 0.81396 0.75989 0.59471 0.80387 0.82106 0.96617 -0.05644 0.24912 0.02066 0.51383 0.22663 0.51383 0.22664 0.50613 0.21014 0.50612 0.21014 0.51357 0.24468 0.51666 0.24304 0.50976 0.20898 0.51301 0.22567 0.51257 0.22540 5.9827 -0.0142 1.5598 6.1827 -155.4050 -108.1617 -102.4978 -0.0218 2.5643 -0.0561 -33.3835 13.8598 19.5237 -0.0218 2.5643 -0.0561 120.3400 -0.1143 21.6239 -58.6657 -0.2166 21.7814 -21.3706 -0.1361 3.4746 -0.3410 -14645.2498 -405.2969 -368.2931 -0.3272 30.9074 0.2521 0.6542 -20.3249 -0.8277 -2216.7757 -1933.3352 -156.6233 -2.5453 -11.7919 -0.0582 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 0 251.60429999999985 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,18,6,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;;s5;s6;s6;s8s9;s8s10;s4s7;s7;s7;s14;s15;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.239554 0.000000 13.239564 2.283744 0.000000 6.901159 6.405661 6.405752 0.000000 12.580504 1.294707 1.294704 5.692895 0.000000 8.299354 5.027550 5.027603 1.408324 4.285954 0.000000 4.627418 8.681849 8.681526 2.435702 7.999280 3.762389 0.000000 11.107689 2.376817 2.376829 4.218639 1.474328 2.811644 6.535396 0.000000 9.100360 4.179401 4.805794 2.456450 3.774968 1.425992 4.634456 2.429536 0.000000 9.100245 4.805784 4.179484 2.456552 3.774993 1.425995 4.633606 2.429537 2.464316 0.000000 10.491677 2.775842 3.652937 3.738584 2.491423 2.454860 5.981360 1.414118 1.404134 2.838292 0.000000 10.491591 3.652941 2.775915 3.738660 2.491446 2.454869 5.980717 1.414107 2.838290 1.404146 2.468955 0.000000 6.100195 7.254912 7.254472 1.304295 6.560347 2.403892 1.472939 5.107623 3.316428 3.315138 4.601912 4.601001 0.000000 4.097063 9.651300 9.650479 3.701900 8.987604 4.901871 1.420530 7.558783 5.704218 5.702470 7.007076 7.005674 2.498141 0.000000 4.097476 9.273798 9.274130 2.914392 8.593843 4.319702 1.422998 7.121606 5.181541 5.182087 6.550326 6.550766 2.524318 2.454062 0.000000 2.788016 11.006418 11.005771 4.893483 10.346670 6.184048 2.461162 8.902881 6.983523 6.982207 8.323621 8.322537 3.799163 1.410360 2.839125 0.000000 2.790147 10.670478 10.670850 4.319564 9.999947 5.725814 2.457093 8.527961 6.556165 6.556730 7.935981 7.936457 3.811504 2.833445 1.406493 2.469725 0.000000 1.818311 11.442273 11.442178 5.112746 10.775954 6.501802 2.809110 9.304880 7.322015 7.321707 8.705084 8.704839 4.281894 2.422654 2.426069 1.408942 1.412903 0.000000 8.736203 4.846611 5.780945 2.680262 4.662997 2.179966 4.487324 3.428315 1.094221 3.451322 2.174566 3.932332 3.360788 5.507920 4.976519 6.708028 6.271736 7.010095 0.000000 8.736030 5.780935 4.846688 2.680460 4.663013 2.179991 4.485819 3.428303 3.451335 1.094221 3.932333 2.174559 3.358587 5.504772 4.977557 6.705655 6.272812 7.009567 4.347799 0.000000 11.200986 2.429504 3.974592 4.637279 2.688837 3.456370 6.774328 2.169592 2.185224 3.930953 1.093078 3.448488 5.442077 7.754798 7.330420 9.051415 8.683895 9.438960 2.532526 5.025076 0.000000 11.200854 3.974620 2.429594 4.637393 2.688868 3.456388 6.773344 2.169578 3.930955 2.185246 3.448488 1.093082 5.440737 7.752590 7.331119 9.049679 8.684666 9.438575 5.025078 2.532525 4.332701 0.000000 6.652878 7.086405 7.085417 2.106878 6.411467 2.692700 2.200814 5.033867 3.453341 3.450809 4.581128 4.579246 1.109684 2.670631 3.491678 4.078954 4.657003 4.864087 3.563528 3.559247 5.382558 5.379762 0.000000 4.957660 9.457540 9.456214 4.012202 8.811967 4.995099 2.184630 7.444042 5.727784 5.725116 6.931043 6.928865 2.710029 1.096636 3.449347 2.169709 3.930080 3.417252 5.582715 5.577934 7.651040 7.647594 2.410322 0.000000 4.970454 8.739604 8.740411 2.591429 8.062470 3.902679 2.171541 6.612165 4.742282 4.743867 6.064142 6.065383 2.728903 3.438414 1.094603 3.933532 2.180467 3.428281 4.591367 4.594281 6.846789 6.848723 3.823058 4.343852 0.000000 2.916830 11.799647 11.798710 5.855067 11.152612 7.085792 3.456881 9.734227 7.852112 7.850351 9.160933 9.159446 4.681947 2.185333 3.932350 1.093317 3.456126 2.177662 7.564233 7.561053 9.863245 9.860836 4.771056 2.511974 5.026813 0.000000 2.915119 11.247476 11.248232 5.000613 10.585342 6.375538 3.453987 9.128205 7.177931 7.179175 8.537791 8.538841 4.702764 3.926905 2.181447 3.454314 1.093584 2.179248 6.877230 6.879548 9.267222 9.268925 5.629538 5.023530 2.530787 4.349845 0.000000 2.0956273 0.0953746 0.0949043 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= 188 188 188 188 188 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 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= 8515 NPrTT= 43769 LenC2= 6876 LenP2D= 22515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.10D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1219.25156013903 -1219.26697629380 -0.015416154771 -1219.57403119326 -0.307054899457 -1219.55449549389 0.019535699371 -1219.60993644872 -0.055440954837 -1219.62423971260 -0.014303263878 -1219.62462534184 -0.000385629240 -1219.62470085833 -0.000075516489 -1219.62471900446 -0.000018146127 -1219.62474321098 -0.000024206528 -1219.62474304849 0.000000162494 -1219.62474330621 -0.000000257718 -1219.62474345179 -0.000000145581 -1219.62474359121 -0.000000139417 -1219.62474359393 -0.000000002719 -1219.62474359446 -0.000000000533 -1219.62474359455 -0.000000000089 -1219.62474359454 0.000000000009 -1219.62474359 18 1.215770270874e+03 -5.258547759118e+03 1.625787323838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35378698e+00 -5.58137814e-03 6.13659927e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.044202561 0.000073505 -0.007655668 -0.043457234 0.087332033 0.001360152 -0.043467086 -0.087336781 -0.000171353 -0.017185321 0.000023196 -0.002325547 0.071170485 0.000006468 -0.001227438 0.019432670 0.000018610 -0.002785482 -0.015020703 -0.000092152 0.008425605 0.009772878 0.000003859 -0.000749494 0.004436713 0.003871077 -0.000678233 0.004436193 -0.003858644 -0.000736470 -0.012810415 0.009026193 0.001471956 -0.012812908 -0.009048357 0.001320813 0.018652433 0.000035010 -0.000609969 -0.001498651 -0.000047955 0.005326895 -0.003379593 0.000107847 -0.012039226 0.003222937 -0.000071829 0.007833932 -0.005368285 0.000082772 -0.009070643 -0.019773283 -0.000059985 0.006769152 0.002228833 0.001566860 -0.000430612 0.002227447 -0.001561201 -0.000460109 0.000131725 -0.002292308 0.000297790 0.000131663 0.002287079 0.000335396 -0.005538598 -0.000018769 0.000919189 -0.002107939 -0.000031723 0.003463922 -0.001339632 -0.000017137 0.001844627 0.002178697 -0.000010672 0.001201911 0.001534413 0.000013005 -0.001631094 0.087336781 0.018922678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.64386028153 -1219.64388060747 -0.000020325943 -1219.64387391020 0.000006697275 -1219.64388253286 -0.000008622667 -1219.64388294655 -0.000000413691 -1219.64388297132 -0.000000024770 -1219.64388298137 -0.000000010043 -1219.64388298173 -0.000000000362 -1219.64388298210 -0.000000000375 -1219.64388298212 -0.000000000012 -1219.64388298210 0.000000000011 -1219.64388298 11 1.214765042100e+03 -5.224437113517e+03 1.609366942816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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80.066817 105.851845 105.838862 561.920012 1.214765042100D+03 PT1776.400S 2017-11-28T01:02:15.000+01:00 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 O O N N C C C C C C C C C C C C C H H H H H H H H H 0.009171 -0.195045 -0.195045 -0.099251 0.036042 0.338468 0.466010 0.336045 -0.359502 -0.359476 -0.343056 -0.343068 -0.389432 -0.359505 -0.353332 -0.211835 -0.202989 -0.147396 0.259535 0.259530 0.283739 0.283738 0.241750 0.240301 0.281254 0.261325 0.262025 0.00000 -9.99563 -9.98850 -9.97919 -9.97159 -9.95187 -9.94930 -9.94711 -9.94608 -9.94295 -9.94075 -9.94073 -9.93657 -9.93655 -9.20340 -7.02917 -7.01557 -7.01493 -1.09985 -0.94428 -0.89643 -0.83590 -0.81480 -0.78917 -0.74439 -0.71775 -0.71044 -0.70787 -0.65452 -0.60120 -0.58989 -0.58455 -0.55670 -0.53413 -0.50596 -0.48777 -0.48167 -0.46088 -0.45803 -0.44614 -0.43595 -0.42358 -0.42239 -0.41794 -0.41298 -0.40659 -0.38551 -0.38353 -0.36521 -0.35051 -0.34944 -0.34375 -0.33213 -0.29753 -0.28947 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0.00004 -0.62229 0.35221 2.30236 -0.07905 0.22572 0.00475 -1.11847 -0.00147 2.23862 0.00116 0.00038 -0.00106 -0.00132 0.61699 -0.23850 0.00089 0.31204 0.31929 1.06278 -0.23785 -0.39676 0.00311 0.12528 -0.16410 -0.00037 0.23093 -0.52551 0.29905 -1.40762 -1.79067 1.09895 1.07889 0.00390 -0.00217 -0.26525 -0.41261 -1.42776 0.00065 -1.58030 2.36658 -0.48414 -0.00392 -1.38573 0.89175 2.45004 0.88669 0.50629 -0.04487 0.00003 0.00000 -0.09156 0.03399 -0.24866 -0.05822 0.02581 0.07137 0.00926 0.14789 -0.00006 -0.01769 0.00296 0.01372 0.00620 0.00002 0.08136 0.01898 0.00176 0.00571 -0.00123 0.00000 -0.05075 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97470 1.01025 1.09028 0.92824 1.78209 1.80220 1.80313 0.22882 0.22783 0.22714 0.66140 0.91106 0.92974 0.56102 0.97169 0.95598 1.13276 0.85884 0.99025 0.93072 1.26493 0.97493 1.04674 0.39998 0.24372 0.37687 1.13276 0.85884 0.99025 0.93072 1.26498 0.97444 1.04718 0.40001 0.24346 0.37711 1.15959 0.83051 0.86686 0.77391 0.96035 0.87879 1.11934 -0.05329 0.28177 0.27498 1.15966 0.83047 0.89422 0.64603 1.00507 0.94063 0.96277 0.17673 0.04734 0.31538 1.17442 0.81399 0.77005 0.39201 0.84962 0.94543 0.77160 -0.10513 -0.13230 0.20407 1.17435 0.81400 0.75773 0.41077 0.90286 0.78766 0.92123 -0.14104 0.21961 -0.31345 1.17437 0.81405 0.76563 0.36103 0.77201 0.95248 0.85829 -0.07207 -0.22621 0.22618 1.17436 0.81409 0.75024 0.55324 0.91676 0.92192 0.78206 0.05507 0.13155 0.24830 1.17436 0.81409 0.75024 0.55320 0.91677 0.92173 0.78224 0.05507 0.13146 0.24834 1.17439 0.81405 0.75695 0.55183 0.93021 0.94303 0.73741 0.09992 0.11732 0.21477 1.17439 0.81405 0.75695 0.55184 0.93019 0.94312 0.73733 0.09995 0.11744 0.21466 1.17449 0.81402 0.77368 0.55298 0.91639 0.71656 0.92750 0.04666 0.20760 0.25979 1.17441 0.81404 0.75561 0.55473 0.91969 0.74465 0.93978 0.06652 0.24330 0.14041 1.17440 0.81400 0.75648 0.56730 0.93058 0.73314 0.93995 0.08770 0.21558 0.13525 1.17437 0.81409 0.75347 0.52687 0.92855 0.77034 0.92028 0.05265 0.22541 0.04462 1.17438 0.81408 0.75428 0.52495 0.91538 0.76536 0.93593 -0.02154 0.22854 0.10884 1.17454 0.81397 0.75626 0.63494 0.75990 0.80830 0.95441 -0.03971 0.24781 -0.00741 0.51192 0.23196 0.51193 0.23197 0.50637 0.20653 0.50637 0.20654 0.51204 0.24791 0.51338 0.24703 0.50947 0.20942 0.51056 0.22632 0.51031 0.22673 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 O O N N C C C C C C C C C C C C C H H H H H H H H H -0.033402 -0.219740 -0.219739 -0.092817 0.021693 0.316232 0.466281 0.374241 -0.347583 -0.347511 -0.339879 -0.339934 -0.389671 -0.353143 -0.354393 -0.210650 -0.200200 -0.103006 0.256116 0.256099 0.287101 0.287089 0.240047 0.239594 0.281106 0.263112 0.262958 0.00000 2.54244857e+00 -5.21838229e-03 5.38724336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4623 -0.0133 1.3693 6.6058 -162.3441 -108.5237 -102.8814 -0.0380 3.8348 -0.0682 -37.7610 16.0593 21.7017 -0.0380 3.8348 -0.0682 128.3337 -0.0590 18.1715 -61.1931 -0.1167 9.7986 -19.3065 -0.1557 1.0350 -0.4183 -15378.8791 -417.2368 -367.8483 -1.1046 102.4935 0.0282 0.8089 -10.7512 -0.6901 -2281.2900 -1985.0512 -158.7224 -2.6657 -5.0300 -0.0515 0 -1219.643883 2.978E-9 1.493E-4 -28.0743922,11.9397276,16.1346646,-0.0282719,2.8510815,-0.0507295 C01 [X(C13H9Cl1N2O2)] 2.5424486 -0.0052184 0.5387243 @ -0.000130866 -0.000000166 0.000014137 0.000186676 -0.000195538 0.000044668 0.000186029 0.000194682 0.000048481 0.000088226 0.000024371 0.000338086 -0.000130017 0.000001291 -0.000180842 0.000142819 -0.000010575 0.000129852 0.000224297 0.000005869 -0.000125975 -0.000713652 -0.000002430 0.000097760 -0.000066090 0.000099609 -0.000125635 -0.000063353 -0.000095223 -0.000112989 0.000354859 -0.000073444 -0.000004215 0.000350878 0.000074881 -0.000003241 -0.000420990 -0.000026824 -0.000313831 -0.000068866 0.000000790 0.000078816 -0.000143276 0.000000366 -0.000000713 -0.000090942 -0.000001024 0.000040463 -0.000066660 -0.000000850 0.000003314 0.000424683 0.000000880 -0.000081727 -0.000021938 0.000026141 0.000027729 -0.000022088 -0.000028345 0.000027831 -0.000027253 0.000051275 0.000019586 -0.000027007 -0.000051442 0.000019683 0.000031586 0.000005964 0.000029655 -0.000010618 0.000000565 0.000039540 0.000005420 -0.000000557 -0.000010644 0.000008477 0.000000136 0.000030823 -0.000000334 -0.000000402 -0.000030612 251.60429999999985 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,18,6,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;;s5;s6;s6;s8s9;s8s10;s4s7;s7;s7;s14;s15;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000219486 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60429999999985 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,18,6,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;;s5;s6;s6;s8s9;s8s10;s4s7;s7;s7;s14;s15;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1134.inp" -scrdir="/scratch/" chk=000219486-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219486 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000713 0.000149 0.013036 0.004485 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.052903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1180.6612177604 206 480 206 67 67 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 0 251.60429999999985 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,18,6,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;;s5;s6;s6;s8s9;s8s10;s4s7;s7;s7;s14;s15;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.239554 0.000000 13.239565 2.283745 0.000000 6.901159 6.405661 6.405752 0.000000 12.580504 1.294707 1.294704 5.692895 0.000000 8.299354 5.027551 5.027603 1.408324 4.285954 0.000000 4.627418 8.681849 8.681526 2.435702 7.999280 3.762389 0.000000 11.107689 2.376816 2.376830 4.218639 1.474328 2.811645 6.535396 0.000000 9.100360 4.179401 4.805795 2.456450 3.774968 1.425992 4.634455 2.429536 0.000000 9.100245 4.805785 4.179485 2.456552 3.774993 1.425995 4.633606 2.429537 2.464317 0.000000 10.491678 2.775842 3.652937 3.738585 2.491422 2.454861 5.981360 1.414118 1.404134 2.838292 0.000000 10.491591 3.652941 2.775915 3.738659 2.491446 2.454868 5.980717 1.414107 2.838291 1.404146 2.468955 0.000000 6.100195 7.254911 7.254472 1.304295 6.560346 2.403891 1.472939 5.107623 3.316428 3.315138 4.601912 4.601000 0.000000 4.097063 9.651301 9.650480 3.701900 8.987603 4.901871 1.420530 7.558784 5.704218 5.702470 7.007076 7.005674 2.498141 0.000000 4.097476 9.273798 9.274130 2.914391 8.593842 4.319702 1.422998 7.121606 5.181540 5.182087 6.550326 6.550765 2.524317 2.454062 0.000000 2.788016 11.006418 11.005772 4.893484 10.346670 6.184048 2.461163 8.902882 6.983523 6.982207 8.323621 8.322537 3.799164 1.410360 2.839125 0.000000 2.790148 10.670478 10.670850 4.319563 9.999947 5.725813 2.457093 8.527961 6.556164 6.556730 7.935981 7.936456 3.811504 2.833444 1.406493 2.469725 0.000000 1.818311 11.442273 11.442178 5.112746 10.775953 6.501801 2.809110 9.304879 7.322014 7.321706 8.705084 8.704839 4.281894 2.422653 2.426069 1.408941 1.412902 0.000000 8.736203 4.846611 5.780946 2.680261 4.662997 2.179966 4.487323 3.428315 1.094220 3.451322 2.174566 3.932332 3.360787 5.507919 4.976518 6.708027 6.271736 7.010094 0.000000 8.736029 5.780935 4.846688 2.680460 4.663013 2.179991 4.485819 3.428304 3.451336 1.094221 3.932334 2.174559 3.358587 5.504772 4.977557 6.705656 6.272812 7.009567 4.347799 0.000000 11.200986 2.429504 3.974592 4.637278 2.688837 3.456371 6.774327 2.169592 2.185225 3.930953 1.093078 3.448488 5.442077 7.754798 7.330420 9.051415 8.683895 9.438960 2.532526 5.025076 0.000000 11.200854 3.974620 2.429595 4.637393 2.688868 3.456388 6.773343 2.169578 3.930956 2.185246 3.448489 1.093083 5.440736 7.752590 7.331118 9.049679 8.684665 9.438574 5.025078 2.532525 4.332702 0.000000 6.652878 7.086405 7.085418 2.106878 6.411466 2.692699 2.200814 5.033867 3.453341 3.450809 4.581128 4.579246 1.109685 2.670631 3.491678 4.078955 4.657002 4.864087 3.563528 3.559247 5.382558 5.379762 0.000000 4.957660 9.457539 9.456214 4.012202 8.811967 4.995099 2.184630 7.444042 5.727783 5.725115 6.931043 6.928864 2.710029 1.096635 3.449347 2.169709 3.930080 3.417252 5.582714 5.577934 7.651040 7.647593 2.410322 0.000000 4.970454 8.739603 8.740411 2.591428 8.062469 3.902678 2.171541 6.612165 4.742281 4.743867 6.064141 6.065382 2.728903 3.438415 1.094603 3.933532 2.180468 3.428281 4.591366 4.594280 6.846789 6.848722 3.823058 4.343852 0.000000 2.916830 11.799647 11.798711 5.855067 11.152612 7.085792 3.456881 9.734228 7.852112 7.850351 9.160934 9.159446 4.681948 2.185333 3.932351 1.093317 3.456126 2.177662 7.564233 7.561053 9.863246 9.860836 4.771056 2.511975 5.026814 0.000000 2.915119 11.247477 11.248233 5.000613 10.585342 6.375538 3.453987 9.128206 7.177932 7.179176 8.537792 8.538841 4.702764 3.926906 2.181447 3.454314 1.093585 2.179248 6.877230 6.879548 9.267223 9.268925 5.629538 5.023530 2.530788 4.349845 0.000000 C13H9ClN2O2 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 0 251.60429999999985 AuxInfo=1/0/N:14,15,16,17,9,10,11,12,13,7,18,6,8,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;;s5;s6;s6;s8s9;s8s10;s4s7;s7;s7;s14;s15;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0956272 0.0953746 0.0949043 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= 8515 NPrTT= 43769 LenC2= 6876 LenP2D= 22515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.10D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1219.26718996067 -1219.22043244309 0.046757517581 -1219.58994128652 -0.369508843431 -1219.57446170088 0.015479585640 -1219.61844565533 -0.043983954451 -1219.64334544070 -0.024899785372 -1219.64378491933 -0.000439478635 -1219.64383278182 -0.000047862490 -1219.64385288945 -0.000020107625 -1219.64386852238 -0.000015632928 -1219.64388253214 -0.000014009766 -1219.64388242437 0.000000107770 -1219.64388250679 -0.000000082420 -1219.64388236936 0.000000137434 -1219.64388296282 -0.000000593466 -1219.64388297278 -0.000000009957 -1219.64388297301 -0.000000000232 -1219.64388297310 -0.000000000082 -1219.64388297311 -0.000000000011 -1219.64388297 19 1.214765036760e+03 -5.224437038431e+03 1.609366900938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746220. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 1.25D+03 2.47D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 5.92D+02 6.23D+00. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 1.51D+00 2.04D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 2.79D-03 7.86D-03. 76 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 9.76D-07 1.94D-04. 21 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 7.97D-11 9.63D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 2.05D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 424 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.089 0.010 118.341 -1.159 -0.030 112.251 705.429 0.051 290.171 -5.211 0.463 225.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442.500S 2017-11-28T01:09:16.000+01:00 -100.72441 -18.79174 -18.79173 -14.20330 -14.03994 -9.99563 -9.98850 -9.97919 -9.97159 -9.95187 -9.94930 -9.94711 -9.94608 -9.94295 -9.94075 -9.94073 -9.93657 -9.93655 -9.20340 -7.02917 -7.01557 -7.01493 -1.09985 -0.94428 -0.89643 -0.83590 -0.81480 -0.78917 -0.74439 -0.71776 -0.71044 -0.70787 -0.65452 -0.60120 -0.58989 -0.58455 -0.55670 -0.53413 -0.50596 -0.48777 -0.48167 -0.46088 -0.45803 -0.44614 -0.43595 -0.42358 -0.42240 -0.41794 -0.41298 -0.40659 -0.38551 -0.38353 -0.36521 -0.35051 -0.34944 -0.34375 -0.33213 -0.29753 -0.28947 -0.28842 -0.26602 -0.26385 -0.25564 -0.25000 -0.24230 -0.23053 -0.22123 -0.13088 -0.11845 -0.07520 -0.06736 -0.04374 -0.03331 -0.03145 0.05766 0.07120 0.07479 0.07932 0.08773 0.09930 0.10814 0.12604 0.12687 0.12969 0.13372 0.14037 0.14621 0.15762 0.17388 0.18221 0.18625 0.19447 0.19735 0.20434 0.23452 0.23715 0.24991 0.26044 0.27119 0.27399 0.28306 0.29791 0.29855 0.30823 0.31312 0.32281 0.32585 0.32635 0.33210 0.33238 0.33490 0.34680 0.35639 0.36052 0.36149 0.36592 0.37897 0.37973 0.38680 0.39053 0.39465 0.40104 0.40373 0.41344 0.42961 0.44008 0.44916 0.46041 0.46953 0.47613 0.48737 0.49257 0.51066 0.53223 0.53945 0.55908 0.57617 0.58737 0.59181 0.59630 0.60167 0.61870 0.62466 0.63673 0.66464 0.66869 0.67307 0.68091 0.68246 0.68955 0.71709 0.72048 0.74205 0.76824 0.81475 0.83024 0.85257 0.85381 0.87156 0.88871 0.90765 0.92596 0.93198 0.95666 0.97944 0.98873 1.00350 1.00937 1.02460 1.03480 1.08864 1.14176 1.16827 1.18935 1.21497 1.25115 1.30816 1.32104 1.37189 1.41700 1.44035 1.48960 1.55024 1.74439 5.85369 5.88581 5.88834 8.78600 22.22281 22.29761 22.45955 22.50728 22.53337 22.54490 22.54810 22.59451 22.62309 22.66925 22.67439 22.73870 22.74223 31.34984 31.52140 41.45667 41.56037 217.68763 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 O O N N C C C C C C C C C C C C C H H H H H H H H H -0.033403 -0.219741 -0.219739 -0.092816 0.021694 0.316233 0.466279 0.374239 -0.347588 -0.347508 -0.339877 -0.339936 -0.389672 -0.353145 -0.354388 -0.210650 -0.200202 -0.103002 0.256117 0.256098 0.287101 0.287089 0.240047 0.239594 0.281106 0.263112 0.262959 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 Cl O O N N C C C C C C C C C C C C C -0.033403 -0.219741 -0.219739 -0.092816 0.021694 0.316233 0.466279 0.374239 -0.091471 -0.091410 -0.052776 -0.052847 -0.149625 -0.113551 -0.073282 0.052462 0.062757 -0.103002 0.00000 2.54334797e+00 -7.02279449e-03 5.34454192e-01 3.98089157e+02 1.00853388e-02 1.18340830e+02 -1.15939351e+00 -2.97661388e-02 1.12251498e+02 -52.6877 -3.5496 -3.2578 -0.0022 -0.0012 -0.0006 9.8223 30.5024 30.7032 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 -52.6866 30.4409 30.6899 65.9641 77.0230 99.1992 155.6281 155.8903 219.8087 230.6717 293.9290 320.6609 357.2509 368.9005 406.5477 412.6824 431.6893 461.7651 503.3055 514.7933 530.0981 613.9793 623.0915 625.6825 663.9872 680.2916 720.0661 732.2268 765.2328 822.1031 827.8145 828.0854 830.9261 845.0536 859.0674 953.9766 978.0592 984.1975 985.5301 994.2174 996.8915 999.8534 1070.0642 1093.9715 1105.3840 1108.1610 1162.4870 1178.6447 1186.5391 1223.0013 1249.8597 1288.2811 1293.0833 1347.4061 1354.6945 1382.8748 1398.1082 1408.3633 1427.6517 1468.4946 1483.3495 1577.9387 1578.6714 1595.4723 1605.8896 1652.1953 2971.3037 3133.4277 3155.8138 3158.1940 3159.3622 3174.5169 3177.4463 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