Gaussian 09 GINC-KIMIK2029 CBGUSER 000224494 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.59699999999987 0 1 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17026.inp" -scrdir="/scratch/" chk=000224494.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 7 11 5 5 10 7 8 9 19 20 12 21 13 22 12 13 14 15 23 24 16 25 17 26 18 27 18 28 1.723 1.4578 1.3792 1.2206 1.2201 1.4787 1.5048 1.4062 1.4021 1.1079 1.1079 1.393 1.0899 1.3944 1.0951 1.4045 1.4032 1.3995 1.4128 1.096 1.0961 1.4004 1.0847 1.3889 1.0885 1.394 1.0913 1.4037 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 3 3 4 7 7 8 2 2 2 6 6 19 6 6 12 6 6 13 5 5 12 2 2 14 8 8 10 9 9 10 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 4 10 10 8 9 9 6 19 20 19 20 20 12 21 21 13 22 22 12 13 13 14 15 15 10 23 23 10 24 24 16 25 25 17 26 26 18 27 27 18 28 28 16 17 17 117.6913 124.8172 117.5472 117.6356 118.2677 121.3994 120.3329 105.8167 108.5103 108.5121 111.6022 111.5999 110.5948 119.973 120.479 119.548 120.0972 119.5957 120.3071 119.3411 119.4763 121.1825 125.6947 112.1399 122.1654 119.2396 121.016 119.7444 119.1747 120.9561 119.8691 118.4763 122.075 119.4487 118.7562 119.5905 121.6533 119.4339 120.077 120.4891 119.1674 120.5872 120.2455 119.1781 118.8212 122.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 11 7 7 3 3 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 21 21 6 6 22 22 5 5 13 13 5 5 12 12 2 2 15 15 2 2 14 14 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 28 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 11 11 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 14 15 12 13 12 13 2 19 20 2 19 20 12 21 12 21 13 22 13 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 16 -179.9965 60.1115 -60.1062 -0.0024 179.998 0.009 -179.9911 -179.9909 0.009 -179.9558 -62.1116 62.199 0.0477 117.892 -117.7974 -179.9976 0.0025 -0.0011 179.999 179.9974 -0.0032 0.001 -179.9995 0.0008 -179.999 -179.9993 0.0009 -0.0007 179.9996 179.9999 0.0002 179.9995 -0.0007 -0.0004 179.9993 -179.9996 0.0001 0.0004 -179.9999 -179.9998 -0.0002 -0.0002 179.9994 179.9995 0.0 -0.0001 -179.9996 0.0003 -179.9996 -179.9993 0.0008 0.0003 -179.9996 179.9998 -0.0001 179.9999 -0.0001 -0.0003 179.9998 179.9998 -0.0002 -0.0002 179.9997 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7185 LenP2D= 23544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.89D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00651 0.00668 0.00929 0.01491 0.01647 0.01970 0.01995 0.02020 0.02031 0.02063 0.02075 0.02083 0.02091 0.02095 0.02100 0.02110 0.02111 0.02123 0.02125 0.02128 0.02137 0.02167 0.06361 0.07338 0.09697 0.11468 0.13855 0.15157 0.15812 0.15998 0.16000 0.16000 0.16003 0.16009 0.16076 0.17193 0.20776 0.22003 0.22074 0.23117 0.23289 0.23868 0.24501 0.24979 0.24996 0.25000 0.25003 0.25109 0.26665 0.28108 0.30759 0.32819 0.32824 0.34083 0.34120 0.34171 0.34636 0.34733 0.34823 0.35043 0.35349 0.36415 0.38091 0.41080 0.41547 0.41778 0.42352 0.43636 0.44579 0.44987 0.45284 0.45674 0.46034 0.46678 0.47265 0.50589 0.68273 0.95226 RFO step: Lambda=-4.28180347D-07. 1 2 0.00137529 0.00000086 0.00000178 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.44538 2.76383 2.65774 2.44087 2.43961 2.80406 2.86768 2.68283 2.67536 2.09971 2.09990 2.65749 2.07234 2.66334 2.06363 2.66955 2.66588 2.67690 2.67705 2.06530 2.06566 2.67357 2.06637 2.66034 2.06693 2.65539 2.06677 2.66671 2.06646 2.05232 2.16467 2.05865 2.05987 2.07138 2.12530 2.08651 1.90221 1.91739 1.91731 1.92147 1.92132 1.88417 2.10788 2.09436 2.08094 2.10190 2.07622 2.10506 2.07609 2.07926 2.12784 2.17342 2.00956 2.10020 2.06821 2.12900 2.08598 2.07403 2.12469 2.08447 2.08661 2.12472 2.07185 2.09596 2.07813 2.10910 2.08464 2.09693 2.10162 2.07858 2.10182 2.10279 2.08265 2.08015 2.12038 3.14008 1.03346 -1.03672 0.00363 -3.13760 0.00197 -3.13955 -3.14043 0.00124 -3.13008 -1.02596 1.04919 0.01188 2.11600 -2.09204 -3.14145 0.00063 -0.00021 -3.14132 3.14106 -0.00083 -0.00016 3.14113 0.00029 -3.14110 3.14141 0.00001 0.00043 -3.14121 -3.14086 0.00069 -3.14153 -0.00013 -0.00002 3.14138 3.14117 -0.00037 -0.00035 3.14129 -3.14109 0.00050 0.00013 -3.14147 3.14114 -0.00013 -0.00011 -3.14138 -0.00001 3.14140 3.14158 -0.00019 -0.00002 3.14158 3.14124 -0.00034 3.14148 -0.00012 0.00006 -3.14154 -3.14146 0.00014 0.00012 -3.14146 0.00014 -0.00007 0.00004 0.00029 0.00028 -0.00014 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00010 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 -0.00018 0.00005 0.00043 0.00043 -0.00044 -0.00003 -0.00008 -0.00006 0.00004 0.00004 0.00003 -0.00003 0.00004 0.00000 -0.00005 -0.00007 -0.00007 -0.00012 -0.00007 -0.00006 0.00000 -0.00001 0.00011 -0.00003 -0.00008 -0.00008 -0.00027 -0.00007 -0.00016 -0.00018 0.00009 0.00006 0.00006 -0.00011 0.00005 0.00008 0.00002 -0.00004 0.00005 0.00008 -0.00019 0.00004 -0.00009 0.00005 0.00002 -0.00010 0.00008 -0.00012 -0.00013 0.00025 -0.00013 0.00009 0.00004 -0.00019 0.00018 0.00000 -0.00017 0.00016 0.00000 -0.00004 0.00003 0.00000 0.00007 0.00010 -0.00017 -0.00014 0.00003 0.00012 -0.00024 0.00008 0.00016 -0.00016 -0.00016 0.00031 0.00021 0.00009 0.00033 0.00012 0.00015 -0.00046 -0.00045 0.00050 0.00050 -0.00044 -0.00033 -0.00049 -0.00045 -0.00034 -0.00049 -0.00003 -0.00004 -0.00002 -0.00004 0.00003 0.00003 0.00003 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00008 0.00003 0.00005 -0.00007 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00020 -0.00006 0.00009 0.00011 0.00011 -0.00024 0.00011 0.00014 0.00012 -0.00004 0.00000 -0.00006 0.00005 -0.00006 -0.00002 0.00007 0.00009 0.00013 0.00004 0.00007 0.00007 -0.00006 0.00008 -0.00010 0.00007 0.00010 0.00009 0.00015 0.00008 -0.00012 0.00006 -0.00004 -0.00002 0.00004 0.00009 -0.00012 -0.00001 0.00015 0.00003 0.00000 -0.00007 -0.00011 0.00003 0.00010 -0.00012 0.00003 0.00004 -0.00007 0.00011 0.00009 -0.00020 -0.00006 0.00011 -0.00005 0.00013 -0.00011 -0.00002 0.00013 -0.00009 -0.00005 0.00006 -0.00005 -0.00001 -0.00002 -0.00007 0.00009 0.00002 0.00002 -0.00004 0.00013 -0.00007 -0.00006 0.00006 0.00007 -0.00013 0.00027 0.00018 0.00020 0.00024 0.00026 -0.00003 0.00000 0.00000 0.00003 0.00182 0.00201 0.00183 0.00206 0.00224 0.00207 0.00028 0.00030 0.00005 0.00007 -0.00027 -0.00035 -0.00003 -0.00011 -0.00004 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00008 0.00008 0.00003 -0.00002 -0.00001 -0.00005 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00084 -0.00025 0.00015 0.00055 0.00054 -0.00068 0.00008 0.00006 0.00006 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00006 -0.00008 0.00000 0.00001 -0.00006 0.00007 0.00001 0.00004 0.00001 0.00000 -0.00012 0.00001 -0.00028 -0.00011 0.00006 0.00005 0.00010 -0.00002 -0.00007 0.00007 0.00018 0.00000 0.00005 0.00001 -0.00030 0.00006 0.00001 -0.00007 0.00004 -0.00006 0.00001 -0.00002 -0.00003 0.00005 -0.00019 0.00020 -0.00001 -0.00005 0.00007 -0.00002 -0.00003 0.00008 -0.00004 0.00002 -0.00002 -0.00001 0.00005 0.00003 -0.00008 -0.00012 0.00005 0.00007 -0.00012 0.00001 0.00010 -0.00009 -0.00008 0.00018 0.00048 0.00027 0.00052 0.00036 0.00042 -0.00048 -0.00045 0.00050 0.00053 0.00138 0.00167 0.00134 0.00161 0.00190 0.00157 0.00026 0.00026 0.00003 0.00003 -0.00023 -0.00032 0.00000 -0.00009 -0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00006 0.00007 0.00004 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00007 0.00010 0.00002 0.00004 -0.00009 -0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00007 -0.00003 -0.00004 0.00000 3.44621 2.76358 2.65789 2.44142 2.44015 2.80338 2.86776 2.68289 2.67542 2.09972 2.09994 2.65746 2.07237 2.66332 2.06361 2.66957 2.66589 2.67697 2.67697 2.06530 2.06567 2.67351 2.06644 2.66035 2.06697 2.65540 2.06677 2.66659 2.06648 2.05205 2.16456 2.05871 2.05991 2.07148 2.12527 2.08644 1.90227 1.91757 1.91730 1.92152 1.92133 1.88387 2.10795 2.09437 2.08087 2.10194 2.07617 2.10508 2.07607 2.07922 2.12789 2.17323 2.00976 2.10019 2.06816 2.12907 2.08596 2.07399 2.12476 2.08443 2.08664 2.12470 2.07185 2.09601 2.07816 2.10902 2.08452 2.09698 2.10169 2.07846 2.10183 2.10289 2.08256 2.08007 2.12056 3.14056 1.03372 -1.03619 0.00400 -3.13718 0.00149 -3.14000 -3.13993 0.00177 -3.12869 -1.02429 1.05053 0.01349 2.11790 -2.09047 -3.14119 0.00088 -0.00018 -3.14129 3.14083 -0.00114 -0.00017 3.14105 0.00026 -3.14108 3.14138 0.00003 0.00041 -3.14123 -3.14080 0.00076 -3.14149 -0.00014 -0.00001 3.14134 3.14116 -0.00039 -0.00033 3.14131 -3.14102 0.00060 0.00014 -3.14143 3.14105 -0.00017 -0.00015 -3.14137 -0.00001 3.14143 3.14156 -0.00019 0.00002 -3.14159 3.14123 -0.00038 3.14152 -0.00012 0.00008 -3.14156 -3.14152 0.00011 0.00009 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000042 0.004341 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.620355e-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 R29 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 7 11 5 5 10 7 8 9 19 20 12 21 13 22 12 13 14 15 23 24 16 25 17 26 18 27 18 28 1.8232 1.4626 1.4064 1.2917 1.291 1.4838 1.5175 1.4197 1.4157 1.1111 1.1112 1.4063 1.0966 1.4094 1.092 1.4127 1.4107 1.4166 1.4166 1.0929 1.0931 1.4148 1.0935 1.4078 1.0938 1.4052 1.0937 1.4112 1.0935 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 3 3 4 7 7 8 2 2 2 6 6 19 6 6 12 6 6 13 5 5 12 2 2 14 8 8 10 9 9 10 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 4 10 10 8 9 9 6 19 20 19 20 20 12 21 21 13 22 22 12 13 13 14 15 15 10 23 23 10 24 24 16 25 25 17 26 26 18 27 27 18 28 28 16 17 17 117.5894 124.0262 117.952 118.0218 118.6812 121.7706 119.5482 108.9884 109.8585 109.8536 110.0923 110.0835 107.9547 120.7728 119.9981 119.229 120.4298 118.9589 120.6113 118.9509 119.1328 121.9163 124.528 115.1394 120.3326 118.4999 121.9824 119.5176 118.8329 121.7357 119.4314 119.5541 121.7373 118.7085 120.0895 119.0679 120.8425 119.441 120.1452 120.4138 119.0936 120.4253 120.481 119.3271 119.1839 121.489 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 7 7 3 3 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 21 21 6 6 22 22 5 5 13 13 5 5 12 12 2 2 15 15 2 2 14 14 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 11 11 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 14 15 12 13 12 13 2 19 20 2 19 20 12 21 12 21 13 22 13 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 179.9135 59.2128 -59.3996 0.2081 -179.7712 0.1131 -179.8828 -179.9333 0.0708 -179.3402 -58.783 60.1139 0.6805 121.2377 -119.8653 -179.9915 0.0359 -0.0118 -179.9843 179.9697 -0.0473 -0.0094 179.9736 0.0168 -179.9719 179.9895 0.0008 0.0248 -179.9779 -179.958 0.0393 -179.9966 -0.0077 -0.0009 179.9881 179.9759 -0.0214 -0.0198 179.9829 -179.971 0.0288 0.0072 -179.993 179.974 -0.0076 -0.0062 -179.9878 -0.0007 179.9892 179.9994 -0.0107 -0.0012 -180.0007 179.98 -0.0194 179.9934 -0.0069 0.0035 -179.9967 -179.9924 0.0079 0.0071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.59699999999987 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.847212 0.000000 13.026723 7.188127 0.000000 12.534686 6.772061 2.163135 0.000000 12.187544 6.345403 1.220611 1.220098 0.000000 8.116009 2.363379 4.944116 4.946299 4.260260 0.000000 6.752418 1.457838 6.413472 6.429676 5.764638 1.504795 0.000000 9.250421 3.683887 4.126751 4.724947 3.763735 1.406227 2.499240 0.000000 8.443319 2.640656 4.723856 4.131659 3.764759 1.402055 2.535466 2.436114 0.000000 10.757572 4.910411 2.312121 2.312765 1.478696 2.781565 4.286001 2.413355 2.412692 0.000000 4.475706 1.379180 8.551502 8.140014 7.723906 3.663105 2.428195 4.889219 4.012278 6.284370 0.000000 10.515789 4.783491 2.735119 3.575279 2.488880 2.423851 3.786051 1.392965 2.810215 1.404508 6.082530 0.000000 9.811896 4.033678 3.574991 2.738724 2.489491 2.423005 3.811735 2.811499 1.394418 1.403219 5.401563 2.445921 0.000000 3.994896 2.472437 9.285879 9.141688 8.586481 4.348557 2.877329 5.332263 5.035771 7.112440 1.399463 6.657617 6.423207 0.000000 3.985767 2.316614 9.340231 8.625024 8.393443 4.662668 3.668864 6.000454 4.632605 7.030301 1.412773 7.065019 5.943870 2.461611 0.000000 2.693319 3.711449 10.677350 10.465746 9.954248 5.735082 4.275228 6.731383 6.338545 8.485059 2.405893 8.057629 7.732683 1.400363 2.819478 0.000000 2.696425 3.604104 10.714742 10.010749 9.779665 5.967432 4.833837 7.260914 6.016715 8.407531 2.411039 8.386569 7.332799 2.826188 1.388941 2.446925 0.000000 1.722984 4.125272 11.303861 10.835302 10.468085 6.397913 5.056341 7.555391 6.730712 9.035303 2.752722 8.803882 8.105820 2.413088 2.408261 1.394032 1.403655 0.000000 6.704572 2.092455 6.806417 6.976418 6.248853 2.172447 1.107932 2.837443 3.260830 4.798004 2.705805 4.151515 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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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 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|28 H 1S|2S 0.74381 1.22406 0.97423 1.01010 1.08588 0.92536 1.78314 1.80293 1.80306 0.22827 0.22730 0.22724 0.68128 0.92594 0.92815 0.52220 0.95989 0.95972 1.13228 0.85937 0.94097 0.90461 1.01531 1.22427 1.21281 0.21794 0.39649 0.38873 1.13260 0.85894 0.98186 0.90722 1.18069 1.07649 1.09314 0.31651 0.31963 0.32002 1.13260 0.85893 0.98216 0.90657 1.35734 1.00262 0.99020 0.42023 0.27540 0.25863 1.15949 0.83052 0.90145 0.55777 1.03069 0.97683 0.97664 0.18090 0.18195 0.16392 1.17438 0.81386 0.75998 0.41676 0.90544 0.83749 0.85162 -0.14506 0.01194 -0.02248 1.17434 0.81407 0.74330 0.67383 0.85924 0.88352 0.87355 0.08810 0.14568 0.13971 1.17433 0.81405 0.74934 0.54908 0.92137 0.85096 0.86520 0.02298 0.20396 0.20112 1.17435 0.81397 0.75042 0.58021 0.94276 0.83682 0.84997 0.06446 0.18341 0.17103 1.17436 0.81396 0.76832 0.35813 0.79192 0.89525 0.90138 -0.04664 0.01867 -0.01584 1.17441 0.81403 0.77912 0.26063 0.76707 0.88922 0.90086 -0.05427 0.04128 0.01700 1.17436 0.81401 0.75377 0.55787 0.95213 0.82937 0.84313 0.12508 0.16523 0.15390 1.17437 0.81400 0.75478 0.55170 0.92575 0.83909 0.85791 0.07031 0.18363 0.18095 1.17427 0.81416 0.74815 0.50393 0.92325 0.86463 0.87294 0.01282 0.21973 0.20614 1.17433 0.81409 0.75161 0.54003 0.93039 0.84839 0.86056 0.06974 0.19569 0.19167 1.17435 0.81404 0.75067 0.52584 0.92464 0.84498 0.85845 0.04115 0.13787 0.12942 1.17437 0.81408 0.75486 0.49906 0.92634 0.84449 0.85622 -0.00021 0.16218 0.14523 1.17434 0.81402 0.75170 0.60857 0.79260 0.90364 0.91225 -0.06054 0.14699 0.12842 0.51094 0.25701 0.51094 0.25699 0.51714 0.23885 0.50848 0.20382 0.50660 0.20952 0.50635 0.20934 0.51957 0.22172 0.51322 0.22765 0.51332 0.23259 0.51302 0.22990 -3.2855 1.6877 1.9379 4.1711 -160.4954 -106.2998 -104.9304 2.3997 3.8560 7.6006 -36.5869 17.6088 18.9781 2.3997 3.8560 7.6006 -0.3119 32.9288 -1.3454 45.9907 35.8621 26.6323 41.2659 14.0486 -0.7424 -22.6640 -14227.4324 -447.1930 -480.9773 -120.9325 148.0553 -160.0525 -148.7414 39.6392 -144.8553 -2010.2687 -2012.2369 -131.1214 -17.3218 37.5728 -30.7305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.59699999999987 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030005 0.000000 13.343944 7.354253 0.000000 12.921013 6.931842 2.280609 0.000000 12.489641 6.460306 1.291651 1.290984 0.000000 8.323989 2.426154 5.027359 5.027915 4.290639 0.000000 6.903665 1.462557 6.506275 6.522165 5.807688 1.517511 0.000000 9.417726 3.750061 4.180181 4.802879 3.778030 1.419694 2.527117 0.000000 8.753715 2.744716 4.807810 4.187372 3.783737 1.415738 2.563104 2.449948 0.000000 11.038230 5.017294 2.380526 2.380834 1.483843 2.806796 4.323899 2.422622 2.427790 0.000000 4.627411 1.406415 8.732016 8.333026 7.862529 3.740321 2.454050 4.958386 4.147790 6.412021 0.000000 10.730805 4.881426 2.774728 3.652438 2.495346 2.456851 3.830426 1.406283 2.837473 1.412663 6.187171 0.000000 10.150406 4.153261 3.652225 2.778690 2.496016 2.451906 3.854005 2.829763 1.409378 1.410721 5.554532 2.468387 0.000000 4.113778 2.498620 9.395840 9.290559 8.668210 4.388224 2.889582 5.347595 5.138366 7.186623 1.416557 6.701350 6.535463 0.000000 4.107536 2.382784 9.628675 8.931149 8.641565 4.801409 3.723173 6.130342 4.858003 7.256700 1.416633 7.249096 6.202805 2.457716 0.000000 2.794326 3.766482 10.809651 10.655989 10.067824 5.796652 4.303532 6.755931 6.480628 8.588531 2.446494 8.115014 7.887039 1.414793 2.829835 0.000000 2.797250 3.688411 11.007198 10.338785 10.039565 6.111378 4.899357 7.386683 6.256360 8.642221 2.447132 8.568078 7.608883 2.837826 1.407794 2.457109 0.000000 1.823215 4.207326 11.525259 11.109570 10.666526 6.510488 5.112704 7.636618 6.935650 9.215321 2.804197 8.930133 8.335574 2.435259 2.430062 1.405172 1.411161 0.000000 6.844274 2.116066 6.859081 7.055385 6.266152 2.167007 1.111121 2.819993 3.291550 4.810920 2.742118 4.154018 4.489906 2.830995 4.059910 4.181210 5.091625 5.121867 0.000000 6.847360 2.116081 6.863342 7.051664 6.266223 2.166971 1.111222 2.829107 3.283646 4.810911 2.743419 4.160348 4.483976 2.830845 4.062993 4.182374 5.095110 5.124597 1.797396 0.000000 9.352041 4.140129 4.834828 5.772020 4.657445 2.185164 2.723157 1.096636 3.444801 3.417003 5.145083 2.164796 3.926398 5.238523 6.446066 6.598640 7.588895 7.636202 2.744459 2.761302 0.000000 8.112672 2.336617 5.782445 4.856278 4.671298 2.166551 2.763812 3.434006 1.092025 3.425451 3.639349 3.929363 2.178599 4.835166 4.077163 6.072348 5.484094 6.324005 3.539128 3.526410 4.339689 0.000000 11.606848 5.877533 2.429179 3.973643 2.691904 3.458493 4.717017 2.190934 3.930042 2.170578 7.135226 1.092908 3.448130 7.525584 8.257859 8.927880 9.548330 9.827534 4.921793 4.931285 2.520820 5.022021 0.000000 10.651867 4.796305 3.974314 2.433566 2.692316 3.452783 4.751192 3.922514 2.191330 2.168059 6.154813 3.448006 1.093101 7.265694 6.595253 8.562481 7.996650 8.864259 5.415454 5.406769 5.019114 2.540443 4.332592 0.000000 4.958453 2.798284 8.962793 9.118021 8.364122 4.097085 2.597246 4.807105 5.103670 6.885110 2.198164 6.205550 6.440716 1.093477 3.458733 2.164159 3.931096 3.418366 2.348548 2.345340 4.505728 5.033799 6.922725 7.290658 0.000000 4.978227 2.565199 9.342780 8.406969 8.265555 4.802832 4.024680 6.204730 4.537832 6.964621 2.169977 7.169134 5.775966 3.440980 1.093773 3.923462 2.181073 3.430152 4.497646 4.501165 6.693725 3.597669 8.227195 6.003315 4.356131 0.000000 2.924172 4.669560 11.428847 11.446563 10.774771 6.484354 4.967084 7.290374 7.312569 9.290980 3.440055 8.683538 8.703933 2.179888 3.923500 1.093686 3.446118 2.174088 4.713937 4.714398 6.978994 7.003368 9.411856 9.445575 2.489325 5.017147 0.000000 2.927804 4.558572 11.758462 10.920866 10.728914 6.977463 5.863138 8.302896 6.959353 9.379457 3.441170 9.422660 8.255250 3.931329 2.176439 3.445491 1.093525 2.180068 6.095765 6.099807 8.576996 6.085509 10.434258 8.524227 5.024538 2.522330 4.345593 0.000000 1.9691060 0.0990467 0.0943612 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7130 LenP2D= 23297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.42D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 188 188 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1240.30785529953 -1240.33041191319 -0.022556613661 -1240.64822173031 -0.317809817117 -1240.65528504282 -0.007063312509 -1240.67088905093 -0.015604008107 -1240.67680420539 -0.005915154468 -1240.68018409387 -0.003379888479 -1240.68038779897 -0.000203705096 -1240.68039312283 -0.000005323860 -1240.68042993300 -0.000036810169 -1240.68042979309 0.000000139913 -1240.68043001209 -0.000000219004 -1240.68043018796 -0.000000175869 -1240.68043019499 -0.000000007029 -1240.68043019886 -0.000000003874 -1240.68043019905 -0.000000000186 -1240.68043019908 -0.000000000033 -1240.68043019903 0.000000000046 -1240.68043020 18 1.236853150242e+03 -5.405038104138e+03 1.682418099457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29259871e+00 6.63975749e-01 7.62426293e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.047974803 -0.002488731 -0.001090076 0.011231053 0.002167856 0.001976874 0.062827218 0.050678593 0.052845873 0.020225716 -0.063625018 -0.069681431 -0.067484281 0.010698417 0.013892149 -0.005930156 0.006332789 0.007051561 -0.004219603 -0.006683119 -0.007009849 -0.001075407 0.001309462 0.001454250 -0.007808549 -0.006114979 -0.006366549 -0.010247573 0.001344989 0.001797007 0.001383949 -0.009318918 -0.010181287 0.014069199 0.005489474 0.005483070 0.009546280 -0.007232612 -0.008153633 0.002312496 0.002353480 0.002484504 -0.000085950 0.001801457 0.001942990 -0.002523875 0.004404489 0.004854914 -0.004351243 -0.005104080 -0.005369283 0.024370570 0.000999295 0.000265217 0.001387923 0.003707901 0.002662682 0.001419641 0.002443180 0.003835201 -0.001436878 0.002617152 0.002881925 0.001638420 0.002004282 0.002104145 -0.000210961 -0.001441023 -0.001550940 0.000690755 0.001419849 0.001492982 0.002832513 0.003525908 0.003728107 0.002411006 -0.001183955 -0.001370284 -0.001622480 0.000716302 0.000854992 -0.001374982 -0.000822440 -0.000835112 0.069681431 0.018242145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.70113819167 -1240.70130260307 -0.000164411400 -1240.70127346342 0.000029139649 -1240.70131128809 -0.000037824672 -1240.70131113823 0.000000149863 -1240.70131117335 -0.000000035125 -1240.70131274472 -0.000001571370 -1240.70131276417 -0.000000019446 -1240.70131276436 -0.000000000190 -1240.70131276440 -0.000000000036 -1240.70131276440 -0.000000000006 -1240.70131276 11 1.235753040558e+03 -5.358262051212e+03 1.659722598217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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57.387712 57.395693 57.397997 57.382697 57.382767 80.066800 105.851783 105.841884 105.838805 561.917058 1.235753040558D+03 PT1426.100S Sat Dec 2 09:06:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H -0.012564 -0.292775 -0.187088 -0.184671 0.039846 0.396081 -0.395347 -0.352387 -0.367387 0.340477 0.410651 -0.368833 -0.352497 -0.340022 -0.376481 -0.201420 -0.176631 -0.171988 0.232048 0.232071 0.244013 0.287697 0.283886 0.284304 0.258711 0.259130 0.254095 0.257081 0.00000 -9.99172 -9.99074 -9.98192 -9.97528 -9.95939 -9.94707 -9.94524 -9.94475 -9.93813 -9.93688 -9.93556 -9.93532 -9.93053 -9.18829 -7.01410 -7.00024 -7.00001 -1.11300 -0.99864 -0.95759 -0.82785 -0.81991 -0.77586 -0.75946 -0.71509 -0.71063 -0.70132 -0.66659 -0.62303 -0.59133 -0.58206 -0.55485 -0.54222 -0.51125 -0.50389 -0.47212 -0.46695 -0.45925 -0.45482 -0.44543 -0.44127 -0.42680 -0.42483 -0.41734 -0.40994 -0.40441 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0.25089 -0.61700 0.28506 -1.48449 0.65142 0.84414 1.33389 -0.15151 -0.02803 0.79666 -1.03171 0.37638 -2.29391 -0.34398 -0.70103 -1.74718 -2.24793 -0.27108 0.38036 0.97826 -0.77078 2.17578 -0.00282 -0.07666 -0.41583 -0.00010 -0.08220 -0.05840 -0.26504 -0.08587 0.00006 -0.07992 -0.01132 0.02037 -0.12876 -0.03859 -0.01886 0.03891 -0.00119 -0.00288 0.03166 0.06601 -0.00212 -0.00101 -0.04440 -0.01165 -0.05398 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 O 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 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|28 H 1S|2S 0.74383 1.22402 0.97457 1.01043 1.08763 0.92875 1.78163 1.80294 1.80298 0.22893 0.22759 0.22755 0.65477 0.92253 0.92351 0.56171 0.97717 0.97630 1.13230 0.85938 0.94142 0.91127 0.99850 1.22434 1.21357 0.22413 0.39809 0.39160 1.13276 0.85883 0.99126 0.93094 1.17445 1.04943 1.06181 0.34593 0.33310 0.33020 1.13276 0.85882 0.99156 0.93045 1.34022 0.98145 0.96389 0.43489 0.29578 0.27670 1.15967 0.83046 0.89543 0.64476 1.00371 0.95222 0.95119 0.17207 0.19402 0.16918 1.17442 0.81388 0.75880 0.43792 0.89797 0.83010 0.84693 -0.14520 0.01837 -0.02294 1.17435 0.81411 0.74087 0.67572 0.85208 0.88322 0.87469 0.08472 0.14614 0.14262 1.17436 0.81407 0.74887 0.56329 0.91433 0.84512 0.86161 0.02194 0.20045 0.19517 1.17437 0.81400 0.75063 0.58736 0.93396 0.83316 0.84885 0.07181 0.18816 0.17564 1.17440 0.81400 0.76859 0.36518 0.77781 0.89313 0.90159 -0.07530 0.02342 -0.01840 1.17445 0.81407 0.77714 0.28450 0.75552 0.88473 0.89371 -0.05448 0.04482 0.02630 1.17438 0.81403 0.75484 0.56281 0.94577 0.82564 0.84223 0.12101 0.16670 0.15441 1.17439 0.81402 0.75597 0.55746 0.92064 0.83426 0.85634 0.07573 0.17997 0.17492 1.17431 0.81418 0.74851 0.51927 0.91527 0.85815 0.86496 0.01766 0.21337 0.19991 1.17435 0.81412 0.75079 0.55001 0.91706 0.84950 0.86027 0.05939 0.19794 0.19504 1.17438 0.81407 0.75192 0.53838 0.91363 0.84410 0.85624 0.02596 0.14625 0.14120 1.17439 0.81411 0.75559 0.51358 0.91717 0.84318 0.85270 0.01174 0.15781 0.14139 1.17447 0.81403 0.74784 0.64695 0.74818 0.89294 0.89993 -0.04327 0.12851 0.11067 0.50954 0.25828 0.50946 0.25832 0.51407 0.24618 0.51016 0.20463 0.50653 0.20592 0.50637 0.20646 0.51603 0.23085 0.51069 0.23299 0.51133 0.23324 0.51101 0.22983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H -0.056841 -0.294588 -0.208706 -0.206523 0.027281 0.389757 -0.388504 -0.339200 -0.377948 0.375571 0.399240 -0.361832 -0.343707 -0.325586 -0.368462 -0.206132 -0.181662 -0.120247 0.232185 0.232215 0.239754 0.285206 0.287551 0.287168 0.253119 0.256312 0.255427 0.259152 0.00000 -1.36339213e+00 6.21710456e-01 7.09616614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4654 1.5802 1.8037 4.2142 -167.3573 -106.5639 -105.2142 2.4682 4.0763 8.1433 -40.9788 19.8146 21.1642 2.4682 4.0763 8.1433 -4.5807 28.2746 -6.9911 46.5505 29.1713 18.1829 42.7027 12.0597 -3.2151 -23.1934 -15295.5222 -441.1671 -477.4424 -108.3504 184.2352 -158.0800 -144.2817 53.3142 -139.9221 -2106.1722 -2112.0408 -127.8591 -0.5824 40.8848 -32.9041 0 -1240.7013128 5.377E-9 7.134E-5 -30.4667343,14.7316627,15.7350717,1.8350383,3.0306063,6.0543761 C01 [X(C13H10Cl1N1O3)] -1.3633921 0.6217105 0.7096166 @ -0.000135825 -0.000003672 -0.000000923 0.000103458 0.000029986 0.000027521 0.000175028 0.000186570 0.000136492 0.000063582 -0.000146763 -0.000232940 -0.000374352 -0.000046961 0.000142489 -0.000025863 -0.000011343 0.000011381 -0.000073462 -0.000066386 -0.000032115 0.000037551 -0.000029271 -0.000005960 0.000028610 0.000013907 -0.000025615 0.000078948 0.000011183 -0.000038899 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AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000224494 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.59699999999987 0 1 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25751.inp" -scrdir="/scratch/" chk=000224494-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 000224494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000370 0.000080 0.030822 0.013959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.287909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.0850826581 208 484 208 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.59699999999987 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030006 0.000000 13.343945 7.354253 0.000000 12.921013 6.931842 2.280609 0.000000 12.489642 6.460306 1.291651 1.290984 0.000000 8.323989 2.426153 5.027359 5.027915 4.290640 0.000000 6.903666 1.462556 6.506275 6.522165 5.807688 1.517511 0.000000 9.417727 3.750061 4.180180 4.802878 3.778030 1.419694 2.527118 0.000000 8.753715 2.744716 4.807811 4.187373 3.783737 1.415738 2.563104 2.449948 0.000000 11.038231 5.017294 2.380526 2.380834 1.483843 2.806796 4.323900 2.422622 2.427791 0.000000 4.627412 1.406415 8.732015 8.333026 7.862529 3.740321 2.454049 4.958386 4.147790 6.412021 0.000000 10.730805 4.881425 2.774728 3.652438 2.495346 2.456851 3.830426 1.406283 2.837473 1.412663 6.187170 0.000000 10.150406 4.153260 3.652225 2.778690 2.496017 2.451906 3.854005 2.829763 1.409379 1.410721 5.554532 2.468387 0.000000 4.113778 2.498620 9.395840 9.290559 8.668210 4.388224 2.889581 5.347596 5.138366 7.186623 1.416557 6.701349 6.535462 0.000000 4.107536 2.382784 9.628675 8.931149 8.641566 4.801409 3.723172 6.130343 4.858003 7.256700 1.416633 7.249096 6.202805 2.457716 0.000000 2.794326 3.766482 10.809651 10.655989 10.067824 5.796652 4.303531 6.755932 6.480627 8.588531 2.446494 8.115014 7.887039 1.414793 2.829835 0.000000 2.797250 3.688412 11.007198 10.338785 10.039566 6.111378 4.899357 7.386684 6.256360 8.642221 2.447132 8.568078 7.608883 2.837827 1.407794 2.457109 0.000000 1.823215 4.207326 11.525259 11.109570 10.666526 6.510489 5.112704 7.636619 6.935649 9.215321 2.804197 8.930133 8.335574 2.435259 2.430062 1.405171 1.411162 0.000000 6.844275 2.116066 6.859081 7.055384 6.266152 2.167006 1.111120 2.819994 3.291549 4.810920 2.742117 4.154018 4.489905 2.830995 4.059910 4.181210 5.091626 5.121867 0.000000 6.847360 2.116081 6.863341 7.051664 6.266223 2.166971 1.111222 2.829107 3.283646 4.810911 2.743418 4.160348 4.483975 2.830845 4.062993 4.182374 5.095110 5.124597 1.797396 0.000000 9.352041 4.140129 4.834828 5.772020 4.657445 2.185163 2.723157 1.096635 3.444801 3.417003 5.145082 2.164796 3.926398 5.238522 6.446066 6.598640 7.588895 7.636202 2.744458 2.761301 0.000000 8.112673 2.336617 5.782444 4.856278 4.671298 2.166551 2.763812 3.434006 1.092024 3.425450 3.639349 3.929362 2.178599 4.835166 4.077163 6.072348 5.484094 6.324005 3.539127 3.526410 4.339688 0.000000 11.606849 5.877533 2.429178 3.973643 2.691904 3.458493 4.717017 2.190934 3.930043 2.170578 7.135226 1.092909 3.448131 7.525584 8.257859 8.927880 9.548331 9.827534 4.921793 4.931285 2.520820 5.022021 0.000000 10.651868 4.796305 3.974314 2.433566 2.692317 3.452783 4.751192 3.922514 2.191330 2.168060 6.154813 3.448006 1.093101 7.265694 6.595253 8.562481 7.996650 8.864259 5.415454 5.406769 5.019114 2.540442 4.332593 0.000000 4.958454 2.798284 8.962793 9.118021 8.364122 4.097084 2.597246 4.807106 5.103670 6.885110 2.198163 6.205550 6.440716 1.093477 3.458733 2.164160 3.931096 3.418366 2.348548 2.345340 4.505728 5.033799 6.922725 7.290658 0.000000 4.978227 2.565200 9.342780 8.406969 8.265556 4.802832 4.024680 6.204731 4.537832 6.964622 2.169978 7.169134 5.775966 3.440981 1.093774 3.923462 2.181073 3.430152 4.497646 4.501165 6.693726 3.597670 8.227196 6.003315 4.356132 0.000000 2.924173 4.669561 11.428847 11.446563 10.774771 6.484355 4.967084 7.290375 7.312569 9.290981 3.440056 8.683539 8.703934 2.179889 3.923500 1.093687 3.446119 2.174088 4.713938 4.714399 6.978994 7.003369 9.411857 9.445576 2.489326 5.017147 0.000000 2.927804 4.558573 11.758462 10.920866 10.728915 6.977463 5.863138 8.302896 6.959353 9.379457 3.441171 9.422660 8.255250 3.931329 2.176439 3.445491 1.093525 2.180068 6.095766 6.099807 8.576996 6.085510 10.434259 8.524227 5.024539 2.522330 4.345593 0.000000 C13H10ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.59699999999987 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9691062 0.0990467 0.0943612 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= 8778 NPrTT= 44958 LenC2= 7130 LenP2D= 23297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.42D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 187 187 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1240.32306949901 -1240.45605956198 -0.132990062964 -1240.65568702939 -0.199627467415 -1240.65539346737 0.000293562019 -1240.64583318391 0.009560283466 -1240.69459012918 -0.048756945274 -1240.70075906740 -0.006168938221 -1240.70136772579 -0.000608658383 -1240.70142403711 -0.000056311323 -1240.70142612427 -0.000002087163 -1240.70133831876 0.000087805509 -1240.70133809157 0.000000227190 -1240.70133837657 -0.000000284993 -1240.70133803743 0.000000339132 -1240.70133869404 -0.000000656609 -1240.70133870943 -0.000000015390 -1240.70133870980 -0.000000000371 -1240.70133870987 -0.000000000062 -1240.70133870986 0.000000000005 -1240.70133871 19 1.235753081140e+03 -5.358262153342e+03 1.659722650834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810814. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 6.25D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 5.24D+02 6.73D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.37D+00 1.67D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.50D-03 4.75D-03. 78 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 4.67D-07 1.13D-04. 21 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 3.55D-11 7.51D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 6.65D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.826 2.553 165.040 0.135 -0.057 66.031 494.800 1.028 417.186 0.512 -0.664 97.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1529.400S Sat Dec 2 09:13:31 2017 -100.70926 -18.82023 -18.80369 -18.80360 -14.21454 -9.99173 -9.99073 -9.98193 -9.97528 -9.95940 -9.94709 -9.94525 -9.94476 -9.93814 -9.93688 -9.93555 -9.93531 -9.93053 -9.18827 -7.01409 -7.00022 -6.99999 -1.11301 -0.99864 -0.95759 -0.82785 -0.81990 -0.77585 -0.75946 -0.71509 -0.71063 -0.70132 -0.66659 -0.62303 -0.59133 -0.58206 -0.55485 -0.54222 -0.51125 -0.50389 -0.47212 -0.46695 -0.45925 -0.45483 -0.44543 -0.44127 -0.42680 -0.42484 -0.41734 -0.40995 -0.40441 -0.37428 -0.36477 -0.35696 -0.35523 -0.34611 -0.33945 -0.32659 -0.30974 -0.27698 -0.27563 -0.27326 -0.26229 -0.26009 -0.26006 -0.25356 -0.24177 -0.21260 -0.14195 -0.07351 -0.06559 -0.05439 -0.04937 -0.02175 0.02311 0.04955 0.06423 0.06596 0.07838 0.08131 0.09386 0.11970 0.12641 0.12825 0.13135 0.13585 0.14230 0.14927 0.15636 0.16690 0.16875 0.18427 0.18832 0.19674 0.20858 0.21291 0.22186 0.24752 0.25120 0.26457 0.26684 0.27061 0.28749 0.30202 0.30483 0.31204 0.31302 0.32052 0.32427 0.32566 0.33215 0.33549 0.34020 0.34934 0.35955 0.36848 0.37104 0.37436 0.37628 0.37862 0.39045 0.39434 0.39498 0.40049 0.40781 0.41044 0.43480 0.43664 0.45605 0.46316 0.46931 0.47728 0.49510 0.51432 0.53512 0.53733 0.55857 0.56994 0.58863 0.59508 0.60574 0.61239 0.61578 0.63068 0.66926 0.66974 0.67993 0.68008 0.69147 0.71295 0.72961 0.73042 0.77399 0.81007 0.81957 0.83021 0.83696 0.87512 0.87947 0.88324 0.89866 0.90742 0.92742 0.94644 0.95389 0.99027 1.01299 1.02484 1.02909 1.05324 1.06480 1.09750 1.14780 1.15535 1.17327 1.21814 1.25507 1.29416 1.31226 1.32588 1.37860 1.44104 1.45143 1.53939 1.73631 1.78718 5.86872 5.89963 5.90331 8.79852 22.23756 22.29458 22.48559 22.49460 22.54252 22.54511 22.56351 22.59678 22.62368 22.66408 22.68570 22.74306 22.75032 31.33823 41.44543 41.53965 41.54965 217.70006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H -0.056762 -0.294630 -0.208721 -0.206522 0.027288 0.389565 -0.388572 -0.339230 -0.377789 0.375625 0.399410 -0.361754 -0.343850 -0.325614 -0.368458 -0.206102 -0.181675 -0.120299 0.232206 0.232228 0.239795 0.285191 0.287544 0.287223 0.253087 0.256302 0.255388 0.259128 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 O N C C C C C C C C C C C C C -0.056762 -0.294630 -0.208721 -0.206522 0.027288 0.389565 0.075862 -0.099435 -0.092598 0.375625 0.399410 -0.074210 -0.056627 -0.072527 -0.112157 0.049286 0.077453 -0.120299 0.00000 1.35312675e+00 9.58061599e-01 7.77207569e-03 2.93826247e+02 2.55318074e+00 1.65040333e+02 1.34657673e-01 -5.74665541e-02 6.60307378e+01 0.0016 0.0023 0.0026 2.5345 3.5908 10.0325 18.0870 21.7657 47.9131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9387 21.6764 47.9120 65.0889 71.1216 133.0741 140.4927 141.9809 187.2940 248.0344 279.4607 312.6832 321.7068 356.7863 408.5881 414.1888 437.9512 464.4351 472.9222 497.7622 511.0182 611.9343 621.5061 628.4875 664.4943 666.5299 695.6530 719.3473 764.3223 800.5558 802.9773 822.7509 832.3372 842.1832 863.6613 927.0168 952.4697 983.2889 991.7283 1000.4458 1002.3295 1008.6727 1022.1327 1073.5467 1093.4453 1110.6464 1112.3087 1175.9642 1179.9881 1210.3800 1217.7068 1219.2292 1229.7743 1292.0257 1295.1241 1343.6362 1370.0345 1378.0188 1404.2418 1408.2786 1422.8276 1461.6603 1479.2016 1485.4296 1585.9336 1599.8900 1605.6181 1615.3121 2937.3407 2988.0794 3131.7345 3157.4101 3160.7878 3175.7031 3176.3760 3181.3086 3183.8896 3194.3559 4.3581 10.8656 8.8819 7.3674 7.1738 7.5862 3.1437 10.0333 10.2405 7.4190 4.2440 5.3048 7.0388 11.2680 2.9072 2.9917 8.8551 5.4777 3.0554 2.7053 6.5185 7.3318 7.2007 7.1232 7.4900 4.9327 3.4959 3.4693 7.2436 1.3010 7.0122 1.5376 5.0996 1.4165 1.3002 1.3433 1.3465 1.3382 4.0294 6.5732 1.3977 3.2483 1.6763 2.5898 3.2635 1.3121 1.2940 1.1951 1.2805 2.5211 1.0707 4.9068 5.1604 1.2579 1.3092 2.1646 6.5976 4.1297 3.7467 5.9245 2.9921 1.2896 1.9235 2.2918 7.3249 7.8416 6.6573 6.1859 1.0552 1.1046 1.0908 1.0879 1.0886 1.0892 1.0966 1.0977 1.0946 1.0964 0.0008 0.0030 0.0120 0.0184 0.0214 0.0792 0.0366 0.1192 0.2117 0.2689 0.1953 0.3056 0.4292 0.8451 0.2860 0.3024 1.0007 0.6961 0.4026 0.3949 1.0029 1.6176 1.6388 1.6577 1.9486 1.2911 0.9968 1.0577 2.4932 0.4913 2.6639 0.6133 2.0815 0.5920 0.5714 0.6801 0.7197 0.7623 2.3350 3.8763 0.8274 1.9472 1.0318 1.7585 2.2990 0.9536 0.9432 0.9737 1.0505 2.1761 0.9354 4.2975 4.5982 1.2372 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