Gaussian 09 GINC-KIMIK2019 CBGUSER 000135629 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.0572999999998 0 1 AuxInfo=1/0/N:18,19,14,16,17,15,9,13,11,12,7,10,8,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:25ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;;s5s7;;s1s7s9;s5s9;s6s7;s2s8;s9;s12;s11;s13s15;s14;s16s18;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5869.inp" -scrdir="/scratch/" chk=000135629.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135629 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 7 7 7 8 9 9 9 11 12 13 14 14 15 15 16 16 17 18 18 19 10 13 6 6 8 11 12 8 10 12 13 10 11 14 16 15 17 18 21 17 20 19 22 23 19 24 25 1.7605 1.7328 1.2525 1.2527 1.3471 1.3469 1.4246 1.4052 1.3986 1.4059 1.3923 1.3986 1.4051 1.4058 1.3923 1.3916 1.397 1.3917 1.0854 1.389 1.0877 1.3971 1.0885 1.0871 1.3891 1.0857 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 8 8 10 5 5 7 10 10 11 1 1 7 5 5 9 6 6 7 2 2 8 9 9 18 12 12 17 11 11 19 13 13 15 14 14 19 16 16 18 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 19 19 19 11 4 12 12 10 12 12 7 13 13 11 14 14 7 9 9 9 16 16 7 15 15 8 17 17 18 21 21 17 20 20 19 22 22 15 23 23 19 24 24 18 25 25 120.0968 122.4003 118.8028 118.7969 117.7816 120.441 121.7774 121.8842 120.0673 118.0485 117.7785 121.768 120.4535 122.8347 116.6013 120.5638 121.8951 120.0623 118.0427 126.9474 112.6753 120.3773 120.7302 117.6109 121.659 120.3783 123.614 116.0076 119.51 121.6767 118.8133 121.6621 119.7644 118.5735 119.9642 120.8947 119.1411 119.5006 120.2832 120.2161 119.9627 119.9405 120.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 8 8 3 3 4 4 10 10 12 12 8 8 12 12 8 8 10 10 5 5 7 7 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 6 6 7 7 2 2 8 8 9 9 21 21 12 12 20 20 11 11 22 22 14 14 24 24 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 11 11 12 12 12 12 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 7 13 9 16 7 15 7 15 5 13 5 13 1 9 1 9 6 15 6 15 2 17 2 17 1 7 1 7 5 16 5 16 18 21 18 21 19 22 19 22 17 20 17 20 15 23 15 23 19 24 19 24 13 23 13 23 18 25 18 25 16 25 16 25 -0.0047 -179.9861 0.0053 -179.9954 -89.9764 90.0778 90.0122 -89.9336 -0.0096 179.9721 -179.9908 -0.0091 -179.8572 0.0236 0.1238 -179.9955 -179.9326 0.0095 0.087 -179.9709 -0.0269 179.9912 179.991 0.0092 179.8649 -0.0231 -0.1211 179.9909 0.0085 -179.9908 179.9947 -0.0046 179.9809 -0.0267 -0.0048 179.9876 -179.9899 0.0064 0.0095 -179.9943 179.9403 -0.0416 -0.0095 -179.9914 -179.9919 0.0121 -0.0095 179.9945 0.0095 179.9986 -179.9835 0.0056 0.0095 -179.9944 179.9918 -0.0121 -0.0049 179.9903 179.9988 -0.006 -0.0047 -179.9999 -179.9939 0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 9045 NPrTT= 46168 LenC2= 7937 LenP2D= 25946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.41D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01367 0.01888 0.02058 0.02059 0.02067 0.02073 0.02106 0.02108 0.02125 0.02134 0.02154 0.02156 0.02159 0.02166 0.02183 0.02184 0.02197 0.02200 0.02217 0.02218 0.02308 0.08594 0.13607 0.15974 0.16000 0.16001 0.16003 0.16059 0.20219 0.22002 0.22516 0.22644 0.24332 0.24567 0.24868 0.25000 0.25000 0.25000 0.25008 0.25192 0.25875 0.28667 0.31431 0.34925 0.35004 0.35071 0.35153 0.35286 0.35336 0.35428 0.38087 0.39604 0.41721 0.41994 0.43152 0.44494 0.44906 0.45316 0.45746 0.45870 0.46466 0.46930 0.47042 0.48347 0.53234 0.54902 0.67136 0.76713 0.82289 RFO step: Lambda=-1.34184956D-05 EMin= 1.36670071D-02 1 2 3 0.00133853 0.00000154 0.00000000 0.00000086 0.00000009 0.00000009 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 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 D61 D62 D63 D64 3.43218 3.40338 2.43226 2.43229 2.56692 2.57864 2.82332 2.79454 2.69291 2.72469 2.73739 2.68416 2.76151 2.71706 2.71668 2.62497 2.62033 2.62968 2.06570 2.69453 2.06725 2.62740 2.06667 2.06477 2.71618 2.06916 2.06911 2.07949 2.18751 2.04660 2.04654 2.01435 2.03591 2.23292 2.15701 2.05940 2.06677 2.04043 2.17276 2.06999 2.10957 2.04199 2.13163 2.14346 2.05862 2.08110 2.15446 1.98829 2.14043 2.07364 2.07609 2.13346 2.10304 2.08050 2.09964 2.10671 2.09000 2.08648 2.10384 2.04388 2.13547 2.08309 2.10569 2.09440 2.10979 2.08956 2.08384 2.09860 2.09823 2.08636 -0.00002 3.14159 0.00006 -3.14155 -1.60781 1.53391 1.60611 -1.53535 -0.00007 3.14150 3.14151 -0.00010 -3.14132 0.00014 0.00028 -3.14145 -3.14135 0.00010 0.00023 -3.14150 0.00001 -3.14156 -3.14157 0.00005 3.14136 -0.00010 -0.00022 3.14150 0.00000 -3.14157 3.14158 0.00001 3.14158 -0.00003 0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14158 3.14142 -0.00013 -0.00004 -3.14159 -3.14156 0.00002 0.00000 3.14158 -0.00001 3.14156 -3.14158 -0.00001 -0.00001 -3.14159 3.14153 -0.00004 0.00000 3.14158 -3.14158 -0.00001 0.00001 -3.14157 -3.14157 0.00004 0.00055 0.00047 -0.00077 -0.00078 -0.00021 0.00027 0.00062 0.00044 -0.00032 -0.00019 -0.00010 -0.00036 -0.00012 0.00002 0.00012 -0.00012 -0.00019 -0.00012 0.00016 0.00050 0.00001 0.00001 0.00003 0.00004 0.00031 0.00007 0.00007 -0.00004 0.00001 0.00000 0.00000 -0.00014 0.00000 0.00014 -0.00003 0.00015 -0.00011 0.00000 -0.00015 0.00015 0.00007 -0.00031 0.00025 -0.00003 0.00001 0.00002 -0.00035 0.00025 0.00011 -0.00010 -0.00006 0.00015 -0.00011 -0.00015 0.00026 -0.00007 0.00002 0.00005 -0.00011 -0.00008 0.00018 -0.00007 0.00001 0.00006 0.00004 0.00000 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00005 -0.00005 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 0.00000 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 0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00006 0.00006 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 0.00000 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 0.00282 0.00225 -0.00100 -0.00102 -0.00054 0.00053 0.00225 0.00144 -0.00114 -0.00054 -0.00002 -0.00126 -0.00040 0.00017 0.00045 -0.00072 -0.00069 -0.00055 0.00047 0.00130 0.00001 -0.00017 0.00009 0.00008 0.00082 0.00019 0.00019 -0.00014 0.00034 -0.00014 -0.00011 -0.00097 -0.00044 0.00141 0.00009 0.00069 -0.00079 -0.00026 -0.00029 0.00055 0.00020 -0.00153 0.00132 -0.00005 -0.00001 0.00006 -0.00225 0.00111 0.00114 -0.00087 -0.00028 0.00114 -0.00056 -0.00168 0.00224 -0.00051 0.00019 0.00032 -0.00046 -0.00118 0.00163 -0.00054 0.00022 0.00032 0.00026 0.00024 -0.00050 0.00014 0.00057 -0.00071 0.00003 0.00005 0.00004 -0.00001 0.00040 0.00042 -0.00073 -0.00072 -0.00007 -0.00009 -0.00001 -0.00003 0.00004 0.00004 -0.00003 -0.00003 0.00011 0.00009 0.00018 0.00016 0.00000 -0.00006 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00002 -0.00006 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00011 -0.00007 -0.00009 -0.00006 -0.00001 -0.00003 0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00283 0.00223 -0.00104 -0.00106 -0.00056 0.00052 0.00222 0.00140 -0.00119 -0.00058 -0.00006 -0.00127 -0.00045 0.00016 0.00043 -0.00073 -0.00068 -0.00055 0.00046 0.00129 0.00000 -0.00018 0.00009 0.00007 0.00079 0.00019 0.00018 -0.00013 0.00035 -0.00016 -0.00013 -0.00095 -0.00042 0.00138 0.00008 0.00073 -0.00081 -0.00026 -0.00029 0.00055 0.00017 -0.00149 0.00132 -0.00005 -0.00001 0.00006 -0.00228 0.00113 0.00115 -0.00086 -0.00030 0.00116 -0.00055 -0.00166 0.00222 -0.00054 0.00022 0.00032 -0.00045 -0.00117 0.00162 -0.00054 0.00023 0.00031 0.00025 0.00026 -0.00051 0.00014 0.00058 -0.00072 0.00003 0.00005 0.00004 -0.00001 0.00034 0.00035 -0.00067 -0.00066 -0.00007 -0.00009 -0.00001 -0.00003 0.00004 0.00004 -0.00003 -0.00003 0.00011 0.00009 0.00018 0.00016 0.00000 -0.00006 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00002 -0.00006 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00011 -0.00007 -0.00009 -0.00006 -0.00001 -0.00003 0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 3.43501 3.40561 2.43122 2.43123 2.56636 2.57916 2.82554 2.79594 2.69172 2.72411 2.73733 2.68289 2.76106 2.71722 2.71711 2.62425 2.61965 2.62913 2.06616 2.69583 2.06725 2.62722 2.06676 2.06484 2.71697 2.06934 2.06929 2.07936 2.18787 2.04644 2.04641 2.01340 2.03549 2.23430 2.15709 2.06013 2.06597 2.04017 2.17247 2.07054 2.10973 2.04050 2.13295 2.14341 2.05861 2.08117 2.15218 1.98942 2.14158 2.07277 2.07579 2.13462 2.10249 2.07884 2.10185 2.10617 2.09022 2.08680 2.10339 2.04271 2.13709 2.08255 2.10592 2.09472 2.11004 2.08982 2.08333 2.09874 2.09881 2.08563 0.00001 -3.14155 0.00010 -3.14156 -1.60747 1.53427 1.60544 -1.53600 -0.00014 3.14141 3.14151 -0.00013 -3.14128 0.00017 0.00025 -3.14148 -3.14124 0.00019 0.00041 -3.14134 0.00000 3.14157 -3.14155 0.00001 3.14138 -0.00009 -0.00020 3.14152 -0.00006 -3.14159 3.14152 -0.00001 -3.14158 0.00000 0.00002 -3.14158 -3.14154 0.00004 -0.00001 3.14158 3.14131 -0.00020 -0.00014 3.14154 -3.14157 -0.00001 0.00005 -3.14157 -0.00002 3.14157 3.14159 0.00000 0.00001 -3.14155 3.14152 -0.00004 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000784 0.000171 0.007008 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.715350e-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 1 2 3 4 5 5 6 7 7 7 8 9 9 9 11 12 13 14 14 15 15 16 16 17 18 18 19 10 13 6 6 8 11 12 8 10 12 13 10 11 14 16 15 17 18 21 17 20 19 22 23 19 24 25 1.8162 1.801 1.2871 1.2871 1.3584 1.3646 1.494 1.4788 1.425 1.4418 1.4486 1.4204 1.4613 1.4378 1.4376 1.3891 1.3866 1.3916 1.0931 1.4259 1.0939 1.3904 1.0936 1.0926 1.4373 1.095 1.0949 -DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 3 3 4 8 8 10 5 5 7 10 10 11 1 1 7 5 5 9 6 6 7 2 2 8 9 9 18 12 12 17 11 11 19 13 13 15 14 14 19 16 16 18 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 19 19 19 11 4 12 12 10 12 12 7 13 13 11 14 14 7 9 9 9 16 16 7 15 15 8 17 17 18 21 21 17 20 20 19 22 22 15 23 23 19 24 24 18 25 25 119.146 125.3352 117.2613 117.2582 115.4139 116.649 127.9371 123.5877 117.9949 118.4174 116.9081 124.49 118.6019 120.8692 116.9976 122.1332 122.8112 117.9504 119.2384 123.4415 113.9208 122.6377 118.8107 118.951 122.2382 120.4956 119.2041 120.3003 120.7054 119.748 119.5465 120.541 117.1057 122.3532 119.3522 120.6473 120.0005 120.8819 119.7229 119.3952 120.2412 120.2195 119.5393 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001 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 D60 D61 D62 D63 11 11 8 8 3 3 4 4 10 10 12 12 8 8 12 12 8 8 10 10 5 5 7 7 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 6 6 7 7 2 2 8 8 9 9 21 21 12 12 20 20 11 11 22 22 14 14 24 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 11 11 12 12 12 12 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 7 13 9 16 7 15 7 15 5 13 5 13 1 9 1 9 6 15 6 15 2 17 2 17 1 7 1 7 5 16 5 16 18 21 18 21 19 22 19 22 17 20 17 20 15 23 15 23 19 24 19 24 13 23 13 23 18 25 18 25 16 25 16 -0.0012 -180.0 0.0033 -179.9975 -92.1207 87.8868 92.0235 -87.9689 -0.0042 179.9946 179.9954 -0.0058 -179.9845 0.0078 0.016 -179.9918 -179.9862 0.0056 0.0134 -179.9948 0.0004 180.002 -179.9985 0.0031 179.9865 -0.006 -0.0127 179.9948 0.0002 -179.999 179.9994 0.0003 -180.0005 -0.0016 0.0003 -180.0008 -179.9998 0.0 -0.0006 179.9992 179.99 -0.0072 -0.0026 180.0003 -179.9983 0.001 0.0001 -180.0007 -0.0007 179.9984 180.0005 -0.0004 -0.0005 -179.9997 179.9967 -0.0026 0.0002 -180.0006 -179.9995 -0.0003 0.0004 -179.9988 -179.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.0572999999998 AuxInfo=1/0/N:18,19,14,16,17,15,9,13,11,12,7,10,8,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:25ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;;s5s7;;s1s7s9;s5s9;s6s7;s2s8;s9;s12;s11;s13s15;s14;s16s18;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.759975 0.000000 3.053329 6.612000 0.000000 3.059344 6.610389 2.195303 0.000000 4.529066 2.970411 5.599631 5.599381 0.000000 2.779874 5.918884 1.252508 1.252664 4.934795 0.000000 2.779455 4.010763 3.274254 3.274524 2.405995 2.532535 0.000000 4.057132 2.721603 4.512560 4.512027 1.347073 3.790504 1.405185 0.000000 2.694517 5.265497 4.905663 4.906922 2.405914 4.397030 2.429250 2.764972 0.000000 1.760495 5.121137 3.561491 3.563108 2.770167 2.999136 1.398562 2.400525 1.398583 0.000000 4.001586 4.311763 5.760643 5.761104 1.346927 5.175111 2.764872 2.334209 1.405093 2.400425 0.000000 3.106533 4.504206 2.305973 2.306035 3.681549 1.424573 1.405916 2.439876 3.725654 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2.401595 6.757130 4.278910 3.650068 2.500892 3.772435 1.437607 5.710570 4.806130 2.851838 6.455941 0.000000 5.551353 2.753901 4.445489 4.445871 3.689586 3.759172 2.894816 2.482738 5.145434 4.315392 4.828626 2.446515 1.386617 6.572335 1.425886 6.080517 0.000000 4.478730 7.159337 7.306825 7.305193 4.208459 6.881145 4.945408 5.041705 2.456509 3.782644 2.844791 6.306589 6.445283 1.391566 7.419275 2.451940 7.488227 0.000000 5.409795 6.435720 7.910974 7.909433 3.677325 7.410380 5.131691 4.802596 2.858959 4.277170 2.455851 6.568201 6.071266 2.460821 7.486724 1.390358 7.280066 1.437340 0.000000 5.266028 4.937533 3.122364 3.123561 5.308241 2.571528 3.467573 3.952268 5.953503 4.723728 6.142658 2.152722 3.415115 7.243603 1.093939 7.540604 2.183634 8.410008 8.544668 0.000000 2.632025 7.554438 5.749353 5.747744 4.660146 5.427885 4.202271 4.927508 2.189960 2.783914 3.483924 5.283630 6.362978 1.093120 6.596246 3.944935 7.070768 2.160163 3.453650 7.431090 0.000000 6.231576 4.688131 8.034848 8.033594 2.585898 7.434465 4.871559 3.942139 3.475241 4.621260 2.166901 6.249710 4.842495 3.945003 6.800044 1.093634 6.200269 3.460803 2.180947 7.893863 5.038122 0.000000 6.613865 2.886304 5.221071 5.221706 4.564623 4.604939 3.987339 3.473716 6.207540 5.407917 5.789375 3.431111 2.158971 7.640191 2.187459 6.965051 1.092629 8.512649 8.219717 2.511669 8.159780 6.965742 0.000000 5.069351 8.249184 8.053255 8.051548 5.303011 7.687991 5.929703 6.118129 3.448570 4.679021 3.939641 7.244771 7.531031 2.155525 8.413043 3.435156 8.548004 1.094951 2.193129 9.375035 2.485974 4.360855 9.583260 0.000000 6.465187 7.129211 8.995775 8.994203 4.559370 8.504275 6.199618 5.770929 3.953702 5.372096 3.451173 7.639724 6.965146 3.442790 8.515938 2.159720 8.226391 2.194681 1.094927 9.584664 4.345555 2.526793 9.123859 2.514597 0.000000 0.3603836 0.3152258 0.1729613 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= 211 211 211 211 211 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 9045 NPrTT= 46168 LenC2= 7886 LenP2D= 25608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.58D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 209 209 210 210 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1677.36248001240 -1676.80569944035 0.556780572057 -1675.67696380589 1.128735634456 -1677.61506035267 -1.938096546776 -1677.75680318850 -0.141742835835 -1677.78838159429 -0.031578405784 -1677.79398337897 -0.005601784683 -1677.79542822804 -0.001444849069 -1677.79548152344 -0.000053295398 -1677.79572693614 -0.000245412704 -1677.79593104188 -0.000204105742 -1677.79595886623 -0.000027824346 -1677.79596791676 -0.000009050532 -1677.79591864045 0.000049276310 -1677.79591855161 0.000000088842 -1677.79591862185 -0.000000070243 -1677.79591892204 -0.000000300188 -1677.79591906089 -0.000000138849 -1677.79591906348 -0.000000002595 -1677.79591906425 -0.000000000772 -1677.79591906450 -0.000000000242 -1677.79591906454 -0.000000000040 -1677.79591906 22 1.673366484158e+03 -7.181311150678e+03 2.216067553053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02727733e+00 4.10080880e-01 1.08577307e-03 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.003216640 -0.022282177 -0.000035291 -0.011005101 0.030593355 0.000000067 0.010778000 -0.011739138 0.047819385 0.010720613 -0.011556598 -0.047702151 -0.004167966 0.027375578 0.000013807 -0.006646956 -0.013927921 -0.000093484 0.011769219 -0.049059790 0.000003702 -0.029502491 0.007457658 -0.000003532 0.010838873 -0.033200366 -0.000017335 -0.011365126 0.002540122 0.000076263 0.009996982 0.015451626 -0.000049074 0.025607001 0.038765933 -0.000007950 0.041112560 0.008776064 -0.000019353 -0.028625773 -0.015658686 -0.000000959 0.004601509 -0.016732061 -0.000019827 -0.041696515 0.013619180 0.000002641 -0.010352664 0.021692846 0.000037196 0.010402960 -0.025895939 -0.000012993 -0.002279279 0.033299376 0.000011365 0.003317937 -0.004278634 -0.000004657 0.008306055 -0.002821622 0.000006200 0.003472503 0.004762021 0.000000176 0.000601642 0.004907083 0.000000946 -0.003643155 -0.005088651 0.000000023 -0.005457467 0.003000742 -0.000005163 0.049059790 0.017408287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1677.82718005699 -1677.82727930919 -0.000099252200 -1677.82725153784 0.000027771350 -1677.82729555580 -0.000044017957 -1677.82729726339 -0.000001707594 -1677.82734219321 -0.000044929824 -1677.82734050773 0.000001685486 -1677.82734211949 -0.000001611765 -1677.82734193989 0.000000179603 -1677.82734252822 -0.000000588334 -1677.82734261930 -0.000000091079 -1677.82734262012 -0.000000000816 -1677.82734262021 -0.000000000090 -1677.82734262022 -0.000000000011 -1677.82734262022 -0.000000000004 -1677.82734262 15 1.671759873846e+03 -7.098128951431e+03 2.175559994654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -100.736859 -100.720369 -18.820931 -18.820925 -14.228136 -14.027472 -10.012466 -9.996753 -9.995700 -9.991529 -9.982980 -9.977689 -9.962803 -9.958278 -9.952406 -9.939611 -9.939086 -9.938353 -9.933071 -9.216054 -9.199238 -7.041843 -7.028157 -7.027472 -7.025399 -7.011509 -7.010204 -1.128545 -0.973539 -0.909163 -0.840288 -0.835993 -0.801399 -0.795026 -0.742136 -0.736403 -0.720207 -0.702179 -0.647375 -0.627509 -0.618402 -0.566617 -0.546555 -0.540374 -0.519073 -0.503122 -0.483983 -0.463881 -0.461994 -0.460425 -0.451881 -0.438113 -0.419650 -0.417764 -0.412954 -0.406863 -0.384297 -0.377449 -0.372617 -0.353560 -0.348405 -0.339985 -0.323270 -0.318366 -0.298237 -0.286874 -0.282440 -0.279080 -0.269341 -0.266992 -0.263241 -0.247451 -0.233972 -0.218047 -0.145437 -0.139295 -0.088096 -0.070595 -0.050728 -0.039538 -0.021807 -0.019636 0.037536 0.054632 0.083675 0.094206 0.106786 0.112110 0.117507 0.123030 0.134292 0.136965 0.152805 0.172939 0.174439 0.185927 0.195204 0.200505 0.214643 0.216805 0.217421 0.228630 0.237291 0.244687 0.252520 0.263053 0.280403 0.281725 0.285534 0.300058 0.303143 0.317731 0.319121 0.326979 0.333375 0.338512 0.341847 0.347821 0.349290 0.354421 0.361159 0.368571 0.369115 0.372895 0.389701 0.391087 0.404354 0.417151 0.423535 0.433551 0.434073 0.454250 0.459376 0.469447 0.477114 0.497105 0.500979 0.516940 0.533075 0.547255 0.553134 0.557231 0.578254 0.586710 0.595154 0.608227 0.616527 0.618163 0.628548 0.639654 0.650159 0.659686 0.685192 0.690725 0.699817 0.711628 0.717875 0.737700 0.747736 0.759620 0.787845 0.797420 0.810727 0.821446 0.844357 0.854387 0.900076 0.923878 0.932862 0.948610 0.960162 0.979807 0.983372 1.001972 1.023399 1.085087 1.087582 1.134349 1.146369 1.159185 1.166299 1.203568 1.219698 1.250393 1.270764 1.306939 1.417126 1.447915 1.493273 1.653749 1.679115 5.858805 5.863762 5.890318 5.897594 5.906104 5.963141 8.846256 8.873623 22.203847 22.410560 22.478610 22.536499 22.540302 22.567357 22.599743 22.639308 22.646686 22.661106 22.721790 22.741254 22.754444 31.303662 31.547923 41.480664 41.500175 217.753947 217.788683 137.016688 137.016840 29.116318 29.116663 22.047237 22.044553 15.954660 15.953289 15.954787 15.953382 15.953613 15.953270 15.952739 15.953855 15.954038 15.955338 15.955483 15.954444 15.953901 21.397959 21.398357 20.478914 20.497355 20.497235 20.478705 20.497443 20.498761 2.505270 2.836784 1.790063 1.977205 2.013328 2.388263 1.730980 2.181180 2.234729 1.715768 1.730306 2.093587 1.783629 1.629677 1.582729 1.902984 1.624096 1.792382 1.818028 1.758516 1.598028 1.650623 2.546223 1.537841 1.571234 1.069297 1.517114 1.490464 1.727083 1.488283 1.936975 1.101692 1.448865 1.539734 1.428825 1.228181 1.820689 2.455967 2.294183 2.367823 1.973273 2.410323 2.054253 1.342791 1.940134 2.053938 1.690772 2.824896 1.616654 1.512494 1.636190 2.827732 1.689174 1.656312 2.757679 3.062210 1.891398 1.437893 1.814040 2.105619 1.196388 1.519058 1.348012 1.758606 1.515656 1.493535 1.767525 1.937144 1.376042 1.595300 1.680520 1.833145 1.356458 3.049112 1.499760 1.103387 1.314856 1.294071 1.737138 2.232196 1.354018 1.773303 1.413899 1.860960 1.522952 2.301616 1.867235 1.849113 1.433768 2.347941 1.520229 1.594187 1.638092 1.883107 1.535703 1.975107 2.299565 2.415364 1.527995 1.975272 2.581941 2.235528 2.209681 1.900173 2.501439 1.648382 1.706982 2.423598 2.523421 2.665198 1.984899 2.628117 2.566177 1.648772 2.186256 2.431772 3.039119 2.802566 2.216760 2.389831 2.801582 2.848024 2.961010 2.554213 2.791816 2.247724 2.678435 2.519097 2.572695 2.826634 2.324146 2.808457 2.610609 2.513699 2.560009 2.369950 2.695432 2.512809 2.507605 2.747112 2.903622 2.959112 2.821198 2.940406 2.962297 2.925567 2.852770 3.016035 3.032282 2.946666 2.749942 2.745995 3.048622 3.090129 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0.00000 0.00000 -0.05331 0.01767 0.01838 0.00738 -0.08362 -0.01541 -0.06599 -0.07132 0.05627 0.03144 -0.05683 0.04359 -0.03750 0.03317 -0.04636 -0.01648 -0.08541 0.02182 0.00424 0.00171 -0.04124 0.00867 0.00001 -0.01688 -0.00343 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22398 0.97527 1.00892 1.09633 0.92726 1.80282 1.78230 1.80205 0.22678 0.22884 0.22740 0.92928 0.66382 0.91376 0.92219 0.56510 0.94708 0.74384 1.22400 0.97495 1.00949 1.09679 0.91606 1.80244 1.78279 1.80201 0.22694 0.22880 0.22768 0.92398 0.67036 0.91037 0.91481 0.56605 0.95738 1.13281 0.85874 0.99806 0.92266 1.07214 1.22358 0.97593 0.36228 0.38560 0.22719 1.13281 0.85874 0.99806 0.92266 1.07238 1.22358 0.97567 0.36243 0.38560 0.22706 1.15975 0.83022 0.88704 0.77497 0.93646 1.15043 0.83948 -0.10534 0.23602 0.27644 1.15967 0.83051 0.89015 0.68135 0.97074 0.99348 0.93873 0.29006 0.20870 0.06724 1.17430 0.81381 0.74959 0.43934 0.90157 0.89977 0.81669 -0.15568 -0.24376 0.21653 1.17435 0.81377 0.76240 0.39040 0.88796 0.89457 0.80150 0.06027 -0.01429 0.21431 1.17432 0.81380 0.75511 0.39405 0.91146 0.91730 0.78834 -0.24660 -0.17095 0.20671 1.17446 0.81369 0.73404 0.83221 0.94700 0.76959 0.81415 0.05358 -0.03709 0.25788 1.17438 0.81378 0.76887 0.40578 0.92213 0.88152 0.77554 -0.01923 0.17039 0.21329 1.17432 0.81382 0.76083 0.36834 0.91241 0.80182 0.86729 -0.15966 -0.05304 0.20146 1.17448 0.81380 0.74289 0.73908 0.94368 0.78065 0.81273 0.07474 -0.04044 0.24196 1.17437 0.81402 0.75264 0.55474 0.91323 0.94750 0.75627 0.02559 0.17254 0.23599 1.17436 0.81403 0.75407 0.56655 0.95248 0.90771 0.76209 0.15429 0.01218 0.23030 1.17440 0.81399 0.75761 0.54548 0.90570 0.95869 0.74456 0.03430 0.13477 0.22128 1.17436 0.81406 0.75272 0.55004 0.92467 0.92979 0.76886 0.04009 0.07350 0.22262 1.17442 0.81410 0.75725 0.54553 0.93877 0.92255 0.73854 0.06938 0.03830 0.23517 1.17443 0.81412 0.75766 0.55539 0.95139 0.91108 0.73705 0.12724 -0.03977 0.23799 0.50947 0.22578 0.51117 0.22955 0.51054 0.21177 0.50933 0.21935 0.51440 0.24618 0.51416 0.24336 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 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H 0.012971 0.021279 -0.158978 -0.158990 0.014546 -0.030633 0.387826 0.014769 0.456467 -0.359525 -0.106458 0.312393 -0.283571 -0.346890 -0.328059 -0.290788 -0.250704 -0.234022 -0.226568 0.264755 0.259280 0.277685 0.271322 0.239415 0.242476 0.00000 -1.13435211e+00 4.77034383e-01 5.42008979e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8832 1.2125 0.0001 3.1278 -101.0251 -128.7733 -128.3952 17.1142 0.0031 -0.0010 18.3728 -9.3754 -8.9973 17.1142 0.0031 -0.0010 -80.8875 -26.6724 -0.0220 -35.4985 36.0279 -0.0310 -8.7466 -0.0845 -0.0057 0.0009 -3476.1823 -3194.1968 -219.8210 142.5547 -0.1542 53.6733 -0.1583 -0.2087 -0.1605 -1195.4432 -812.6906 -600.3190 0.0018 -0.0370 -5.2307 0 -1677.8273426 3.821E-9 3.633E-4 13.6597101,-6.9704112,-6.6892988,12.7239664,0.0023186,-0.0007751 C01 [X(C13H6Cl2N2O2)] -1.1343521 0.4770344 0.0000542 @ 0.000012645 -0.000563286 0.000000247 -0.000155750 0.000445682 0.000000297 -0.000213042 0.000295940 -0.000684484 -0.000216187 0.000296439 0.000693558 0.000372440 0.000086871 0.000002216 0.000527465 -0.001235773 -0.000015396 0.000250047 -0.000987663 -0.000006791 -0.000467704 0.000699324 -0.000000475 0.000195296 -0.000047192 0.000000790 -0.000212999 0.001145695 0.000004335 -0.000006444 -0.000345160 -0.000003261 -0.000166542 0.000960183 0.000003671 0.000390479 -0.000788464 -0.000002054 -0.000334118 -0.000081749 0.000000390 0.000049567 -0.000543153 0.000004486 -0.000286730 0.000078611 0.000000577 -0.000319809 0.000570510 0.000000815 0.000298647 -0.000146460 -0.000001190 0.000062562 0.000247187 0.000001263 0.000011037 -0.000016389 0.000001268 0.000226518 -0.000116183 0.000000491 0.000119690 0.000052380 -0.000000302 0.000009654 0.000049245 -0.000000421 -0.000066015 -0.000034802 0.000000660 -0.000080708 -0.000021794 -0.000000688 287.0572999999998 AuxInfo=1/0/N:18,19,14,16,17,15,9,13,11,12,7,10,8,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:25ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;;s5s7;;s1s7s9;s5s9;s6s7;s2s8;s9;s12;s11;s13s15;s14;s16s18;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000135629 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H6Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0572999999998 0 1 AuxInfo=1/0/N:18,19,14,16,17,15,9,13,11,12,7,10,8,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:25ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;;s5s7;;s1s7s9;s5s9;s6s7;s2s8;s9;s12;s11;s13s15;s14;s16s18;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6326.inp" -scrdir="/scratch/" chk=000135629-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 000135629 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001225 0.000362 0.006653 0.001553 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.430955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.9817692987 218 504 218 74 74 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 25 25 25 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 0 287.0572999999998 AuxInfo=1/0/N:18,19,14,16,17,15,9,13,11,12,7,10,8,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:25ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;;s5s7;;s1s7s9;s5s9;s6s7;s2s8;s9;s12;s11;s13s15;s14;s16s18;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.953900 0.000000 3.257697 6.783296 0.000000 3.256719 6.783129 2.286819 0.000000 4.661399 2.978265 5.749626 5.748712 0.000000 2.939456 6.101995 1.287097 1.287112 5.075261 0.000000 2.825824 4.172371 3.338015 3.337285 2.500907 2.585599 0.000000 4.162726 2.802931 4.620285 4.619656 1.358356 3.895210 1.478808 0.000000 2.767382 5.367441 5.099115 5.097727 2.481644 4.562189 2.490265 2.818291 0.000000 1.816231 5.254097 3.730552 3.729365 2.846079 3.143689 1.425027 2.454857 1.420394 0.000000 4.120779 4.332640 5.942505 5.941264 1.364559 5.335570 2.841325 2.347903 1.461328 2.455957 0.000000 3.270652 4.615820 2.377055 2.377029 3.759593 1.494036 1.441846 2.485656 3.857685 2.576050 4.274430 0.000000 5.340506 1.800993 5.020277 5.020141 2.406383 4.302676 2.514771 1.448564 4.266842 3.779728 3.662063 2.814907 0.000000 3.089580 6.719948 5.966186 5.964608 3.761765 5.546731 3.830921 4.252384 1.437804 2.529368 2.492879 5.102710 5.700283 0.000000 4.659067 4.085503 3.133669 3.134304 4.214565 2.417574 2.483709 2.858332 4.969397 3.829875 5.067826 1.389076 2.427792 6.309489 0.000000 5.266703 5.053232 7.329412 7.328052 2.401595 6.757130 4.278910 3.650068 2.500892 3.772435 1.437607 5.710570 4.806129 2.851838 6.455940 0.000000 5.551352 2.753901 4.445489 4.445870 3.689586 3.759172 2.894816 2.482739 5.145435 4.315391 4.828627 2.446514 1.386618 6.572335 1.425885 6.080517 0.000000 4.478730 7.159336 7.306825 7.305194 4.208459 6.881146 4.945408 5.041705 2.456508 3.782644 2.844791 6.306589 6.445283 1.391566 7.419275 2.451940 7.488227 0.000000 5.409795 6.435721 7.910974 7.909433 3.677325 7.410380 5.131692 4.802596 2.858959 4.277170 2.455851 6.568202 6.071266 2.460821 7.486724 1.390359 7.280066 1.437339 0.000000 5.266028 4.937533 3.122365 3.123562 5.308241 2.571528 3.467573 3.952269 5.953504 4.723728 6.142659 2.152722 3.415116 7.243603 1.093940 7.540604 2.183633 8.410009 8.544669 0.000000 2.632025 7.554438 5.749353 5.747745 4.660147 5.427886 4.202271 4.927508 2.189960 2.783915 3.483924 5.283631 6.362979 1.093121 6.596247 3.944935 7.070768 2.160163 3.453650 7.431091 0.000000 6.231576 4.688130 8.034848 8.033594 2.585898 7.434465 4.871559 3.942139 3.475242 4.621260 2.166901 6.249710 4.842494 3.945003 6.800043 1.093634 6.200269 3.460802 2.180947 7.893863 5.038122 0.000000 6.613864 2.886304 5.221071 5.221706 4.564623 4.604938 3.987339 3.473716 6.207540 5.407917 5.789375 3.431111 2.158971 7.640191 2.187459 6.965051 1.092630 8.512649 8.219717 2.511669 8.159780 6.965742 0.000000 5.069351 8.249183 8.053254 8.051548 5.303011 7.687990 5.929703 6.118128 3.448569 4.679020 3.939640 7.244771 7.531030 2.155525 8.413043 3.435156 8.548004 1.094950 2.193129 9.375035 2.485973 4.360855 9.583260 0.000000 6.465188 7.129211 8.995775 8.994203 4.559370 8.504275 6.199618 5.770929 3.953702 5.372096 3.451173 7.639724 6.965146 3.442791 8.515938 2.159720 8.226391 2.194681 1.094927 9.584665 4.345555 2.526793 9.123859 2.514597 0.000000 C13H6Cl2N2O2 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 0 287.0572999999998 AuxInfo=1/0/N:18,19,14,16,17,15,9,13,11,12,7,10,8,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:25ClClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4;;s5s7;;s1s7s9;s5s9;s6s7;s2s8;s9;s12;s11;s13s15;s14;s16s18;s15;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603836 0.3152258 0.1729614 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= 9045 NPrTT= 46168 LenC2= 7886 LenP2D= 25608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.58D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 210 210 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1677.40911971230 -1676.66437914299 0.744740569312 -1675.85377562600 0.810603516996 -1677.55265121583 -1.698875589837 -1677.80566427363 -0.253013057802 -1677.80801998274 -0.002355709103 -1677.82471075203 -0.016690769292 -1677.82710012852 -0.002389376492 -1677.82709194012 0.000008188396 -1677.82724555003 -0.000153609910 -1677.82729465938 -0.000049109342 -1677.82730038832 -0.000005728940 -1677.82734918148 -0.000048793167 -1677.82734862959 0.000000551890 -1677.82734936074 -0.000000731149 -1677.82734946609 -0.000000105352 -1677.82734958234 -0.000000116246 -1677.82734959868 -0.000000016342 -1677.82734960300 -0.000000004315 -1677.82734960321 -0.000000000213 -1677.82734960320 0.000000000012 -1677.82734960314 0.000000000055 -1677.82734960 22 1.671759893800e+03 -7.098128970409e+03 2.175559957707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340016. IVT= 164140 IEndB= 164140 NGot= 939524096 MDV= 654435701 LenX= 654435701 LenY= 654387736 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= 23871 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290183631. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.37D-14 1.28D-09 XBig12= 9.95D+02 2.31D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.37D-14 1.28D-09 XBig12= 7.02D+02 9.61D+00. 75 vectors produced by pass 2 Test12= 1.37D-14 1.28D-09 XBig12= 1.93D+00 2.20D-01. 75 vectors produced by pass 3 Test12= 1.37D-14 1.28D-09 XBig12= 3.22D-03 8.13D-03. 73 vectors produced by pass 4 Test12= 1.37D-14 1.28D-09 XBig12= 1.17D-06 1.17D-04. 28 vectors produced by pass 5 Test12= 1.37D-14 1.28D-09 XBig12= 2.29D-10 1.44D-06. 3 vectors produced by pass 6 Test12= 1.37D-14 1.28D-09 XBig12= 5.45D-14 2.08D-08. 2 vectors produced by pass 7 Test12= 1.37D-14 1.28D-09 XBig12= 4.83D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 406 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.611 -9.345 231.215 0.036 -0.012 82.141 625.474 -5.646 552.023 0.133 -0.036 200.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1781.500S Sun Jul 9 23:21:12 2017 -100.73685 -100.72037 -18.82093 -18.82092 -14.22813 -14.02748 -10.01247 -9.99676 -9.99570 -9.99153 -9.98299 -9.97769 -9.96280 -9.95829 -9.95241 -9.93961 -9.93908 -9.93835 -9.93307 -9.21605 -9.19924 -7.04184 -7.02815 -7.02747 -7.02540 -7.01151 -7.01020 -1.12855 -0.97354 -0.90917 -0.84029 -0.83599 -0.80140 -0.79502 -0.74214 -0.73641 -0.72021 -0.70218 -0.64737 -0.62751 -0.61840 -0.56662 -0.54656 -0.54037 -0.51907 -0.50312 -0.48398 -0.46388 -0.46199 -0.46042 -0.45188 -0.43811 -0.41965 -0.41776 -0.41295 -0.40686 -0.38430 -0.37745 -0.37262 -0.35356 -0.34840 -0.33998 -0.32327 -0.31837 -0.29824 -0.28687 -0.28244 -0.27908 -0.26934 -0.26699 -0.26324 -0.24745 -0.23398 -0.21805 -0.14544 -0.13930 -0.08810 -0.07060 -0.05073 -0.03954 -0.02181 -0.01964 0.03753 0.05463 0.08369 0.09420 0.10679 0.11211 0.11751 0.12303 0.13429 0.13696 0.15281 0.17294 0.17444 0.18593 0.19521 0.20051 0.21463 0.21681 0.21742 0.22864 0.23729 0.24469 0.25252 0.26305 0.28041 0.28174 0.28553 0.30006 0.30314 0.31774 0.31912 0.32700 0.33337 0.33851 0.34185 0.34782 0.34926 0.35444 0.36116 0.36858 0.36913 0.37289 0.38967 0.39109 0.40435 0.41716 0.42354 0.43355 0.43407 0.45424 0.45938 0.46945 0.47713 0.49709 0.50098 0.51695 0.53308 0.54724 0.55313 0.55723 0.57825 0.58671 0.59515 0.60820 0.61652 0.61816 0.62852 0.63965 0.65016 0.65968 0.68521 0.69072 0.69980 0.71163 0.71787 0.73769 0.74773 0.75960 0.78782 0.79742 0.81073 0.82142 0.84435 0.85439 0.90007 0.92388 0.93286 0.94862 0.96017 0.97981 0.98338 1.00196 1.02339 1.08508 1.08761 1.13435 1.14637 1.15919 1.16630 1.20358 1.21972 1.25040 1.27077 1.30694 1.41713 1.44791 1.49327 1.65376 1.67912 5.85880 5.86375 5.89033 5.89759 5.90608 5.96313 8.84625 8.87363 22.20385 22.41056 22.47861 22.53650 22.54031 22.56735 22.59974 22.63931 22.64669 22.66111 22.72179 22.74125 22.75444 31.30366 31.54792 41.48067 41.50018 217.75394 217.78869 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 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H 0.012955 0.021266 -0.158985 -0.158997 0.014552 -0.030638 0.387600 0.014782 0.456384 -0.359424 -0.106355 0.312515 -0.283512 -0.346899 -0.328057 -0.290830 -0.250713 -0.234008 -0.226566 0.264754 0.259280 0.277686 0.271330 0.239407 0.242472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O N N C C C C C C C C C C C C C 0.012955 0.021266 -0.158985 -0.158997 0.014552 -0.030638 0.387600 0.014782 0.456384 -0.359424 -0.106355 0.312515 -0.283512 -0.087618 -0.063304 -0.013144 0.020617 0.005399 0.015906 0.00000 1.11769363e+00 5.14871334e-01 -5.32148624e-05 2.88611178e+02 -9.34489452e+00 2.31215396e+02 3.62118216e-02 -1.23497350e-02 8.21406685e+01 -44.5205 -0.3304 -0.0022 -0.0013 -0.0007 3.4241 7.5459 57.8017 78.4294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.5205 57.8006 78.4211 82.9966 123.0611 138.2831 164.6381 203.9028 225.3222 252.1593 252.6758 286.4779 299.7266 375.5252 396.9942 398.0326 436.4865 450.1184 497.1292 529.1804 548.6110 567.7779 603.4243 616.4460 643.9498 647.0718 691.2467 708.3304 751.0403 760.6707 777.3966 797.3663 816.0772 835.4447 884.1891 911.5168 935.3665 948.5317 951.5701 977.8429 1002.8152 1018.6175 1121.0851 1126.0701 1162.3031 1179.1982 1230.7547 1240.4886 1258.0593 1280.1647 1300.9471 1313.8664 1368.3029 1382.5078 1390.0221 1405.6898 1451.8249 1463.7771 1532.1400 1542.5096 1548.3414 1596.3916 1625.9278 3142.9059 3157.0859 3164.3774 3173.8644 3181.3153 3185.1632 12.6938 9.8724 14.2065 4.9535 5.9962 10.8422 14.5433 8.4186 19.3752 10.0987 5.7033 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