Gaussian 09 GINC-KIMIK2022 CBGUSER 000259238 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.0612999999998 0 1 AuxInfo=1/0/N:17,13,15,12,11,19,18,7,6,9,8,16,14,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:26ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s8;s6;s7;s5s11;s9;s1s12s14;s13;s2s15s17;s4s5;s11;s12;s13;s15;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16073.inp" -scrdir="/scratch/" chk=000259238.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 000259238 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 17 17 19 16 18 10 19 14 19 25 7 8 12 9 13 10 11 10 15 14 20 16 21 17 22 16 18 23 18 24 26 1.7248 1.7221 1.1999 1.2107 1.4232 1.4169 1.0252 1.475 1.4308 1.3807 1.4305 1.3842 1.5128 1.3734 1.5085 1.3787 1.4269 1.1017 1.4084 1.0903 1.4106 1.0883 1.4069 1.4118 1.0923 1.3911 1.0918 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 14 14 19 7 7 8 6 6 9 6 6 10 7 7 10 3 3 8 8 8 14 6 6 16 7 7 17 5 5 11 9 9 18 1 1 12 13 13 18 2 2 15 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 25 25 8 12 12 9 13 13 10 11 11 10 15 15 8 9 9 14 20 20 16 21 21 17 22 22 11 16 16 18 23 23 12 14 14 18 24 24 15 17 17 5 26 26 126.1743 116.4566 117.3691 108.7638 131.1057 120.1305 108.3968 130.9204 120.6827 109.0545 122.1232 128.8223 109.4244 121.4449 129.1307 127.8865 127.7531 104.3605 118.4439 120.941 120.6151 117.8805 121.8715 120.248 118.4528 121.4868 120.0604 121.3174 119.9499 118.7327 116.8782 121.8199 121.3018 116.872 120.4388 122.6892 119.8953 119.7091 120.3955 118.2467 119.1073 122.646 123.3055 124.4913 112.2032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 19 19 25 25 14 14 25 25 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 11 11 6 6 10 10 7 7 15 15 7 7 10 10 8 8 20 20 6 6 21 21 7 7 22 22 5 5 11 11 9 9 23 23 13 13 24 24 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 17 17 17 17 14 14 14 14 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 11 16 11 16 4 26 4 26 9 13 9 13 10 11 10 11 16 21 16 21 10 15 10 15 17 22 17 22 3 9 3 9 14 20 14 20 3 8 3 8 18 23 18 23 5 16 5 16 1 14 1 14 18 24 18 24 1 12 1 12 2 17 2 17 2 15 2 15 0.0417 -179.9597 -179.9648 0.0338 -0.0024 179.9978 -179.9959 0.0043 -0.0003 179.9988 179.9996 -0.0014 0.001 179.9983 -179.9989 -0.0016 -179.9996 0.0008 0.0002 -179.9993 -0.0005 -179.9993 -179.9997 0.0015 -179.9998 -0.0004 -0.0008 179.9986 -179.9858 -0.0012 0.0171 -179.9983 0.0017 -179.995 179.9985 0.0018 179.9857 0.001 -0.0156 179.9998 -0.0011 179.9974 -179.9997 -0.0012 179.9981 -0.0005 -0.0052 179.9961 -179.999 0.0009 0.0005 -179.9995 -0.0001 179.9992 -179.9995 -0.0002 0.0005 -179.9994 179.9992 -0.0008 179.9997 0.0002 0.0011 -179.9983 -179.999 0.0005 0.0016 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7855 LenP2D= 25635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.81D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00625 0.01202 0.01385 0.01427 0.01454 0.01469 0.01474 0.01598 0.01680 0.01716 0.01733 0.01806 0.01947 0.01987 0.02022 0.02077 0.02083 0.02116 0.02137 0.02182 0.02185 0.02197 0.02216 0.13722 0.15763 0.16000 0.16000 0.16002 0.16012 0.16107 0.18523 0.22254 0.22475 0.22980 0.23310 0.23794 0.24300 0.24599 0.24947 0.25000 0.25000 0.25004 0.25246 0.27412 0.30542 0.31608 0.32984 0.33400 0.33494 0.34521 0.34573 0.34625 0.34782 0.35075 0.36206 0.36599 0.38716 0.40427 0.41315 0.42443 0.42845 0.43515 0.43584 0.44291 0.45891 0.47018 0.47672 0.49022 0.50196 0.54113 0.87397 1.01453 RFO step: Lambda=-2.43326364D-06. 1 2 3 0.00091129 0.00000151 0.00000000 0.00000152 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.46090 3.43996 2.37972 2.37712 2.67234 2.63634 1.93924 2.80381 2.69581 2.65381 2.69715 2.65739 2.84942 2.64325 2.85032 2.64881 2.70023 2.06451 2.66335 2.06627 2.68253 2.06913 2.69488 2.67100 2.06686 2.66759 2.06732 2.10360 2.23966 2.01453 2.02899 1.90059 2.29445 2.08814 1.88899 2.30208 2.09212 1.89847 2.14211 2.24260 1.90486 2.13288 2.24545 2.22887 2.22244 1.83187 2.06649 2.12715 2.08955 2.05322 2.13862 2.09134 2.07430 2.12577 2.08312 2.14555 2.07823 2.05940 2.03980 2.11486 2.12852 2.05517 2.07101 2.15700 2.09265 2.10110 2.08943 2.07620 2.07237 2.13462 2.20328 2.14395 1.93595 0.00006 -3.14154 -3.14153 0.00005 -0.00050 -3.14115 3.14109 0.00044 0.00000 -3.14152 3.14153 0.00001 -0.00015 3.14151 3.14150 -0.00003 -3.14151 0.00005 0.00001 3.14157 0.00015 -3.14150 -3.14151 0.00003 3.14150 -0.00006 -0.00001 -3.14157 3.14123 0.00023 -0.00043 -3.14143 0.00003 3.14158 -3.14149 0.00007 -3.14124 -0.00023 0.00042 3.14142 -0.00003 -3.14158 3.14150 -0.00005 3.14158 0.00000 0.00002 -3.14156 3.14158 0.00002 0.00002 -3.14155 -0.00001 -3.14159 3.14155 -0.00002 0.00002 3.14159 -3.14158 -0.00002 -3.14157 0.00001 -0.00002 3.14156 3.14159 0.00001 -0.00002 3.14159 0.00022 -0.00003 -0.00091 -0.00043 0.00001 -0.00004 0.00000 0.00002 0.00010 0.00001 0.00009 -0.00009 0.00010 -0.00015 0.00003 0.00008 0.00011 0.00001 0.00007 -0.00004 0.00011 0.00001 -0.00012 0.00002 -0.00002 -0.00008 -0.00003 -0.00005 -0.00026 0.00001 0.00025 0.00002 -0.00003 0.00001 -0.00003 -0.00009 0.00012 0.00000 0.00001 0.00000 0.00005 -0.00010 0.00005 0.00002 0.00001 -0.00003 0.00006 -0.00007 0.00001 -0.00012 0.00000 0.00012 -0.00003 -0.00004 0.00007 -0.00002 0.00014 -0.00013 -0.00005 -0.00002 0.00007 -0.00021 0.00004 0.00017 -0.00007 0.00005 0.00002 -0.00003 -0.00011 0.00013 -0.00013 0.00010 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00040 -0.00001 -0.00050 -0.00022 0.00000 0.00000 0.00002 0.00006 0.00010 -0.00002 0.00012 -0.00032 -0.00021 -0.00027 -0.00040 0.00012 0.00039 0.00002 -0.00027 -0.00026 0.00014 -0.00013 -0.00023 -0.00032 -0.00021 -0.00043 -0.00020 -0.00052 -0.00113 -0.00025 0.00138 0.00000 -0.00016 0.00017 0.00000 -0.00017 0.00016 -0.00019 0.00001 0.00018 -0.00016 -0.00002 0.00018 -0.00009 -0.00026 0.00035 0.00007 -0.00031 0.00024 -0.00050 -0.00015 0.00065 -0.00005 -0.00030 0.00035 0.00002 0.00050 -0.00052 -0.00048 -0.00009 0.00057 -0.00066 -0.00011 0.00077 -0.00035 0.00036 -0.00001 -0.00012 -0.00061 0.00074 -0.00029 -0.00043 0.00072 -0.00003 -0.00003 0.00000 0.00000 -0.00013 0.00016 -0.00016 0.00014 0.00000 0.00002 -0.00003 0.00000 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00010 0.00008 -0.00012 0.00006 0.00001 -0.00001 0.00004 0.00001 0.00010 -0.00008 0.00012 -0.00006 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00059 -0.00002 -0.00066 -0.00033 0.00014 -0.00006 -0.00003 0.00000 0.00021 0.00005 0.00017 0.00002 0.00053 -0.00016 0.00041 0.00009 0.00008 -0.00002 0.00037 0.00005 0.00016 0.00015 -0.00029 0.00027 0.00009 0.00010 0.00006 0.00021 -0.00005 -0.00026 0.00031 0.00011 -0.00004 -0.00007 -0.00015 -0.00031 0.00046 0.00013 0.00004 -0.00016 0.00034 -0.00041 0.00007 0.00017 0.00025 -0.00042 0.00021 -0.00019 -0.00001 -0.00025 -0.00004 0.00028 -0.00016 -0.00007 0.00022 0.00043 -0.00010 -0.00033 0.00008 -0.00013 0.00005 -0.00044 0.00004 0.00040 -0.00013 0.00007 0.00006 -0.00006 -0.00009 0.00015 -0.00023 0.00073 -0.00049 0.00010 0.00012 -0.00015 -0.00013 0.00311 -0.00307 0.00337 -0.00281 0.00001 -0.00044 0.00044 -0.00001 0.00089 0.00055 0.00052 0.00018 -0.00052 -0.00034 -0.00005 0.00012 -0.00091 -0.00057 -0.00053 -0.00019 0.00055 0.00037 0.00006 -0.00012 0.00243 -0.00140 0.00280 -0.00103 -0.00017 0.00006 -0.00059 -0.00036 -0.00240 0.00141 -0.00277 0.00104 0.00017 -0.00007 0.00058 0.00034 0.00006 0.00004 -0.00016 -0.00018 0.00008 -0.00007 -0.00009 -0.00024 0.00007 -0.00004 0.00025 0.00014 -0.00009 0.00006 -0.00007 0.00008 -0.00012 -0.00003 0.00012 0.00021 0.00000 -0.00008 0.00011 0.00003 0.00099 -0.00002 -0.00116 -0.00056 0.00014 -0.00005 -0.00001 0.00007 0.00031 0.00003 0.00029 -0.00030 0.00032 -0.00043 0.00001 0.00021 0.00047 0.00000 0.00009 -0.00021 0.00030 0.00001 -0.00053 -0.00005 -0.00013 -0.00032 -0.00015 -0.00031 -0.00118 -0.00051 0.00169 0.00010 -0.00020 0.00010 -0.00015 -0.00048 0.00063 -0.00006 0.00005 0.00002 0.00018 -0.00043 0.00025 0.00008 -0.00001 -0.00007 0.00028 -0.00050 0.00022 -0.00075 -0.00019 0.00094 -0.00020 -0.00037 0.00057 0.00044 0.00040 -0.00084 -0.00040 -0.00023 0.00062 -0.00110 -0.00007 0.00117 -0.00048 0.00044 0.00005 -0.00019 -0.00070 0.00089 -0.00053 0.00029 0.00022 0.00008 0.00010 -0.00015 -0.00013 0.00299 -0.00291 0.00321 -0.00268 0.00001 -0.00041 0.00042 -0.00001 0.00084 0.00051 0.00049 0.00016 -0.00049 -0.00033 -0.00005 0.00012 -0.00086 -0.00054 -0.00049 -0.00017 0.00052 0.00035 0.00006 -0.00012 0.00234 -0.00131 0.00269 -0.00096 -0.00016 0.00005 -0.00055 -0.00035 -0.00231 0.00133 -0.00265 0.00098 0.00016 -0.00007 0.00054 0.00032 0.00006 0.00004 -0.00014 -0.00016 0.00007 -0.00006 -0.00009 -0.00023 0.00006 -0.00004 0.00023 0.00013 -0.00009 0.00005 -0.00007 0.00007 -0.00011 -0.00003 0.00012 0.00020 0.00000 -0.00008 0.00011 0.00003 3.46189 3.43994 2.37856 2.37657 2.67248 2.63628 1.93923 2.80388 2.69612 2.65384 2.69745 2.65709 2.84974 2.64283 2.85033 2.64902 2.70070 2.06451 2.66345 2.06606 2.68283 2.06914 2.69436 2.67095 2.06674 2.66727 2.06717 2.10328 2.23848 2.01402 2.03069 1.90069 2.29425 2.08824 1.88884 2.30160 2.09275 1.89840 2.14216 2.24262 1.90504 2.13245 2.24569 2.22894 2.22243 1.83180 2.06677 2.12664 2.08977 2.05247 2.13844 2.09228 2.07410 2.12540 2.08369 2.14599 2.07863 2.05856 2.03941 2.11464 2.12914 2.05406 2.07095 2.15817 2.09217 2.10154 2.08948 2.07601 2.07167 2.13550 2.20275 2.14425 1.93618 0.00014 -3.14144 3.14150 -0.00008 0.00249 3.13913 -3.13888 -0.00224 0.00001 3.14125 -3.14124 0.00000 0.00069 -3.14116 -3.14119 0.00014 3.14118 -0.00027 -0.00004 -3.14150 -0.00071 3.14115 3.14118 -0.00015 -3.14116 0.00029 0.00005 3.14150 -3.13962 -0.00108 0.00226 3.14079 -0.00013 -3.14155 3.14114 -0.00028 3.13964 0.00109 -0.00223 -3.14078 0.00013 3.14154 -3.14115 0.00027 -3.14155 0.00004 -0.00012 3.14146 -3.14154 -0.00005 -0.00008 3.14141 0.00005 3.14156 -3.14140 0.00011 -0.00006 -3.14155 3.14154 0.00005 3.14150 -0.00002 0.00009 -3.14143 -3.14159 -0.00007 0.00008 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000906 0.000106 0.003779 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.407802e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 17 17 19 16 18 10 19 14 19 25 7 8 12 9 13 10 11 10 15 14 20 16 21 17 22 16 18 23 18 24 26 1.8314 1.8203 1.2593 1.2579 1.4141 1.3951 1.0262 1.4837 1.4266 1.4043 1.4273 1.4062 1.5078 1.3987 1.5083 1.4017 1.4289 1.0925 1.4094 1.0934 1.4195 1.0949 1.4261 1.4134 1.0937 1.4116 1.094 1.1132 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 14 14 19 7 7 8 6 6 9 6 6 10 7 7 10 3 3 8 8 8 14 6 6 16 7 7 17 5 5 11 9 9 18 1 1 12 13 13 18 2 2 15 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 25 25 8 12 12 9 13 13 10 11 11 10 15 15 8 9 9 14 20 20 16 21 21 17 22 22 11 16 16 18 23 23 12 14 14 18 24 24 15 17 17 5 26 26 128.323 115.4243 116.2526 108.8959 131.4624 119.6417 108.2309 131.8994 119.8696 108.7742 122.7341 128.4917 109.1403 122.2051 128.6546 127.7048 127.3365 104.9587 118.401 121.8766 119.7224 117.6408 122.5341 119.8251 118.8485 121.7976 119.354 122.931 119.0739 117.9951 116.8721 121.1728 121.9551 117.7524 118.6603 123.5872 119.9002 120.3843 119.7155 118.9574 118.7382 122.3045 126.2384 122.8395 110.922 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 19 19 25 25 14 14 25 25 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 11 11 6 6 10 10 7 7 15 15 7 7 10 10 8 8 20 20 6 6 21 21 7 7 22 22 5 5 11 11 9 9 23 23 13 13 24 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 17 17 17 14 14 14 14 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 11 16 11 16 4 26 4 26 9 13 9 13 10 11 10 11 16 21 16 21 10 15 10 15 17 22 17 22 3 9 3 9 14 20 14 20 3 8 3 8 18 23 18 23 5 16 5 16 1 14 1 14 18 24 18 24 1 12 1 12 2 17 2 17 2 15 2 0.0034 -179.9972 180.0035 0.0029 -0.0285 180.0253 -180.0285 0.0253 0.0 180.0042 -180.0039 0.0004 -0.0085 -180.0049 -180.0052 -0.0016 180.0046 0.0029 0.0004 -180.0013 0.0086 180.0052 180.0049 0.0016 -180.0051 -0.0032 -0.0004 180.0014 -180.0207 0.0133 -0.0245 180.0094 0.0015 -180.0005 180.0058 0.0038 180.0204 -0.0133 0.0241 -180.0097 -0.0015 180.0009 -180.0056 -0.0031 -180.0008 -0.0002 0.0012 180.0017 -180.0007 0.0009 0.0009 180.0025 -0.0007 180.0004 -180.0025 -0.0013 0.0012 -180.0004 180.0007 -0.001 180.0012 0.0004 -0.0012 -180.0021 -180.0001 0.0007 -0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0612999999998 AuxInfo=1/0/N:17,13,15,12,11,19,18,7,6,9,8,16,14,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:26ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s8;s6;s7;s5s11;s9;s1s12s14;s13;s2s15s17;s4s5;s11;s12;s13;s15;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.717413 0.000000 6.891386 5.724091 0.000000 5.272735 10.249100 4.883073 0.000000 3.002042 10.009352 5.539305 2.314506 0.000000 3.954892 5.936134 3.559260 5.219576 4.236766 0.000000 5.274128 4.485527 3.559770 6.451785 5.688556 1.475014 0.000000 4.482052 6.336300 2.440908 4.106242 3.718842 1.430786 2.362315 0.000000 6.307618 3.958301 2.435540 6.332559 6.093200 2.356614 1.430450 2.386698 0.000000 5.972664 5.301461 1.199915 4.954745 5.082775 2.397743 2.399377 1.512847 1.508504 0.000000 4.037231 7.693982 3.113114 2.785763 2.484481 2.454181 3.673992 1.373363 3.736176 2.603818 0.000000 2.674778 7.051982 4.812123 5.315941 3.759342 1.380651 2.599929 2.436504 3.712316 3.706506 2.854276 0.000000 5.855887 4.004450 4.817860 7.770123 6.803279 2.601205 1.384179 3.720157 2.445989 3.713408 4.984374 3.289379 0.000000 2.722717 8.615842 4.516206 2.924894 1.423226 2.814116 4.266180 2.405997 4.733636 3.863835 1.426876 2.470505 5.389412 0.000000 7.621038 2.694490 3.115580 7.560107 7.459709 3.670721 2.450429 3.742968 1.378684 2.607946 5.065986 4.978729 2.856039 6.109790 0.000000 1.724793 8.306908 5.170452 4.320353 2.450390 2.389216 3.821829 2.757478 4.689482 4.252595 2.438356 1.408388 4.671924 1.406939 6.039864 0.000000 7.265231 2.689165 5.193864 8.817494 8.068071 3.831437 2.401321 4.711253 2.786204 4.276519 6.057053 4.676298 1.410624 6.645116 2.459190 6.037814 0.000000 8.007276 1.722093 4.496490 8.709135 8.327450 4.216579 2.763485 4.699234 2.377834 3.836306 6.070081 5.337169 2.425136 6.923268 1.411850 6.584828 1.391138 0.000000 4.400932 10.691961 5.657953 1.210653 1.416856 5.221761 6.594551 4.372817 6.733787 5.497775 3.002120 4.999087 7.822890 2.532492 8.044812 3.788893 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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 26 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 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1.79646 1.79000 1.80246 0.22721 0.22778 0.22749 0.84988 0.76748 0.91838 0.78885 0.66560 0.95856 0.74381 1.22404 0.97442 1.00973 1.08872 0.92371 1.78443 1.80234 1.80221 0.22816 0.22687 0.22758 0.69749 0.92378 0.91429 0.54693 0.91843 0.95960 1.13245 0.85918 0.97723 0.83855 1.34815 1.10408 0.95146 0.38213 0.17813 0.32611 1.13245 0.85925 0.97389 0.84251 1.27812 1.12967 1.00184 0.37127 0.24862 0.36578 1.15917 0.83111 0.82485 0.74593 0.96175 0.99401 1.15436 0.12955 0.14815 0.48610 1.17429 0.81370 0.75370 0.43573 0.91704 0.93381 0.77833 -0.12420 -0.25338 0.21372 1.17431 0.81372 0.75450 0.42865 0.91803 0.93140 0.77584 -0.10969 -0.19244 0.21552 1.17430 0.81364 0.74728 0.49209 0.93564 0.90658 0.78718 -0.07509 -0.24898 0.23837 1.17431 0.81368 0.75159 0.46450 0.92855 0.91360 0.78356 -0.05182 -0.23001 0.23246 1.17452 0.81360 0.79199 0.30175 0.93197 0.88876 0.69378 0.43160 0.10453 0.15950 1.17431 0.81385 0.74817 0.63371 0.93124 0.96469 0.74075 0.10993 0.22817 0.20232 1.17429 0.81397 0.74578 0.54495 0.90131 0.96083 0.78694 0.09381 0.18093 0.22108 1.17432 0.81401 0.75016 0.54787 0.91911 0.95342 0.76637 0.04168 0.18253 0.23396 1.17433 0.81399 0.75977 0.28421 0.82253 0.93520 0.83070 -0.08294 -0.39131 0.19116 1.17433 0.81391 0.75046 0.57754 0.92546 0.95584 0.75327 0.05181 0.19834 0.19706 1.17431 0.81386 0.74018 0.70972 0.90253 0.83833 0.86669 0.22569 -0.04234 0.26773 1.17437 0.81404 0.75450 0.51054 0.93868 0.92018 0.76331 0.08851 0.02002 0.22073 1.17437 0.81395 0.75397 0.60563 0.80697 0.95500 0.83667 -0.04866 0.00662 0.25508 1.17452 0.81423 0.80013 0.36684 0.95570 0.83524 0.73511 0.12861 0.09531 0.15663 0.49469 0.15099 0.51344 0.21661 0.51791 0.22831 0.50912 0.19182 0.51256 0.22828 0.48884 0.20446 0.51419 0.29723 -1.8543 5.7024 -0.0017 5.9964 -106.3594 -129.1029 -123.8672 -4.4240 0.0119 0.0011 13.4171 -9.3264 -4.0907 -4.4240 0.0119 0.0011 -204.3993 5.7170 0.0578 30.1213 34.3635 -0.0377 -20.6198 -24.3787 0.0182 -0.0098 -7430.8732 -1979.4263 -129.5879 146.2479 -0.0128 207.2112 0.0541 -0.2968 0.0530 -1699.1415 -1398.1350 -344.5647 0.0661 -0.0362 81.4253 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 0 285.0612999999998 AuxInfo=1/0/N:17,13,15,12,11,19,18,7,6,9,8,16,14,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:26ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s8;s6;s7;s5s11;s9;s1s12s14;s13;s2s15s17;s4s5;s11;s12;s13;s15;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.997994 0.000000 7.040654 5.840530 0.000000 5.365162 10.557972 5.068265 0.000000 3.014565 10.173400 5.590250 2.367163 0.000000 4.086181 6.078966 3.605586 5.391574 4.262848 0.000000 5.415260 4.621911 3.609517 6.641417 5.724146 1.483712 0.000000 4.595172 6.467618 2.486369 4.292035 3.747001 1.426560 2.367994 0.000000 6.440509 4.081463 2.482909 6.527683 6.126916 2.358711 1.427272 2.392228 0.000000 6.083192 5.415933 1.259291 5.145602 5.107949 2.386054 2.392463 1.507847 1.508325 0.000000 4.132957 7.846202 3.150144 2.937973 2.497704 2.479830 3.708380 1.398748 3.764739 2.618303 0.000000 2.782874 7.223688 4.874946 5.455984 3.765279 1.404335 2.633024 2.447215 3.738801 3.715661 2.877805 0.000000 6.026823 4.117926 4.879338 7.983349 6.867605 2.639251 1.406232 3.750299 2.452296 3.724040 5.045860 3.352683 0.000000 2.809464 8.784795 4.557931 3.017097 1.414141 2.850357 4.310152 2.428897 4.767029 3.878276 1.428899 2.498761 5.465860 0.000000 7.783602 2.793362 3.148991 7.767578 7.513634 3.700944 2.476747 3.768200 1.401688 2.623154 5.110585 5.035288 2.874842 6.164301 0.000000 1.831431 8.470157 5.216793 4.425176 2.448145 2.407277 3.849258 2.763741 4.708706 4.254631 2.447123 1.409387 4.732843 1.426070 6.086259 0.000000 7.444653 2.788797 5.250155 9.037778 8.137016 3.874351 2.432875 4.745750 2.801978 4.293499 6.120449 4.746774 1.419536 6.723813 2.474483 6.104133 0.000000 8.190187 1.820348 4.535461 8.925969 8.394227 4.260937 2.801731 4.732682 2.398648 3.852753 6.127272 5.411230 2.450631 6.995550 1.413431 6.649824 1.411629 0.000000 4.371057 10.902182 5.771670 1.257920 1.395090 5.277913 6.667705 4.450400 6.821152 5.587848 3.057815 5.017097 7.917152 2.528395 8.152215 3.783340 9.100420 9.182968 0.000000 4.996153 8.334660 3.001374 2.223537 2.749654 3.474726 4.547539 2.182660 4.311260 2.925084 1.092490 3.970295 5.932849 2.187058 5.545163 3.441570 6.889669 6.709774 2.771250 0.000000 2.885398 7.315441 5.795868 6.479719 4.619507 2.195302 2.980851 3.457129 4.302527 4.581096 3.970736 1.093422 3.229043 3.476226 5.456985 2.171368 4.643081 5.558871 5.941910 5.063183 0.000000 5.629215 4.965325 5.795505 8.351428 6.950066 2.979107 2.190664 4.304296 3.458187 4.582701 5.458131 3.219683 1.094937 5.602871 3.969587 4.625155 2.176654 3.437947 8.122128 6.442405 2.743865 0.000000 8.606996 2.949524 2.988263 7.954539 8.014590 4.534493 3.469762 4.306090 2.179012 2.920015 5.535387 5.917714 3.968562 6.734458 1.093736 6.847581 3.470381 2.197821 8.492694 5.772291 6.437799 5.063323 0.000000 8.091357 2.901964 6.336167 10.068602 9.051365 4.804785 3.429620 5.782459 3.895717 5.386782 7.137870 5.507627 2.186967 7.646120 3.455463 6.903350 1.093979 2.172667 10.074227 7.944567 5.218901 2.509633 4.362823 0.000000 2.440278 10.802339 6.523517 3.235075 1.026201 4.760896 6.244604 4.502283 6.824736 5.938987 3.383076 3.976076 7.261263 2.073387 8.225211 2.567652 8.598298 8.996665 2.065401 3.758168 4.642349 7.192591 8.807584 9.443861 0.000000 4.689660 11.986368 6.878822 2.083325 2.072334 6.256339 7.682062 5.522334 7.905250 6.695798 4.141448 5.837575 8.887014 3.427151 9.248118 4.506508 10.112563 10.251755 1.113176 3.880862 6.674381 9.014423 9.603918 11.060978 2.249694 0.000000 0.6764825 0.1442182 0.1188754 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7801 LenP2D= 25422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1661.54067544296 -1660.63836761560 0.902307827359 -1661.38153513468 -0.743167519082 -1661.76973147623 -0.388196341553 -1661.84644659936 -0.076715123128 -1661.88757491772 -0.041128318362 -1661.89251469980 -0.004939782072 -1661.89392949421 -0.001414794419 -1661.89406977289 -0.000140278672 -1661.89409208764 -0.000022314753 -1661.89409485973 -0.000002772094 -1661.89409598275 -0.000001123014 -1661.89411041970 -0.000014436957 -1661.89411056145 -0.000000141747 -1661.89411038830 0.000000173150 -1661.89411078487 -0.000000396565 -1661.89411078887 -0.000000004007 -1661.89411078945 -0.000000000579 -1661.89411078951 -0.000000000057 -1661.89411078948 0.000000000034 -1661.89411078948 -0.000000000008 -1661.89411079 21 1.656877574988e+03 -6.905092401788e+03 2.091592906626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29544338e-01 2.24351438e+00 -6.70263698e-04 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.031237603 0.036355403 -0.000002088 0.045625359 -0.011519808 0.000005329 -0.004568184 -0.088768014 -0.000010651 0.021307391 -0.065802223 0.000045018 -0.004151220 -0.002470881 0.000000205 0.008627564 -0.015866175 -0.000000168 -0.011067956 -0.012089027 -0.000003236 0.017669304 0.009425539 0.000016353 -0.011985070 0.009120535 0.000011451 0.001784130 0.083925322 -0.000010664 -0.012946345 -0.013569716 -0.000003743 -0.002321742 0.006315264 -0.000002517 0.004702684 0.008265098 0.000000279 -0.013337424 -0.013706646 -0.000002785 0.007980951 -0.005018712 0.000001350 0.024177337 -0.018015195 0.000000899 -0.001390005 0.014357465 -0.000000312 -0.024309501 -0.003134747 -0.000003724 -0.011595573 0.065325297 -0.000043574 0.001596871 0.007755978 0.000000273 -0.000716244 0.002805023 0.000000297 -0.000236006 0.004592846 0.000000648 0.000217179 -0.001277339 -0.000001202 0.002221470 0.000077307 0.000000967 -0.000211857 -0.000264440 0.000004378 -0.005835510 0.003181849 -0.000002784 0.088768014 0.020473293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1661.91455376173 -1661.91458294624 -0.000029184513 -1661.91457579082 0.000007155420 -1661.91458454794 -0.000008757121 -1661.91458493873 -0.000000390784 -1661.91458497619 -0.000000037467 -1661.91458498567 -0.000000009477 -1661.91458498656 -0.000000000894 -1661.91458498658 -0.000000000014 -1661.91458498660 -0.000000000021 -1661.91458499 10 1.655837059403e+03 -6.856054592815e+03 2.067530023082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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-0.31558 0.10797 -0.10220 -0.11944 -0.01713 -0.13362 -0.38734 -1.57182 -0.24293 -0.00001 0.00000 0.03334 0.00576 -0.00427 0.00101 -0.06585 -0.03054 -0.07715 -0.09662 -0.03444 -0.02792 0.00002 -0.02236 -0.00012 -0.02867 0.01268 -0.00827 -0.01417 -0.04824 -0.03498 0.03364 -0.02689 -0.10831 0.00739 -0.01272 -0.00599 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 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 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 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|26 H 1S|2S 0.74384 1.22401 0.97487 1.00982 1.08907 0.93436 1.79488 1.78982 1.80265 0.22773 0.22828 0.22776 0.82486 0.75884 0.91736 0.80090 0.71534 0.97570 0.74384 1.22401 0.97475 1.01005 1.09055 0.92667 1.78294 1.80209 1.80240 0.22881 0.22723 0.22784 0.67162 0.91636 0.91341 0.58284 0.93836 0.97576 1.13256 0.85909 0.98187 0.86419 1.34969 1.06312 0.94212 0.39964 0.20360 0.33841 1.13255 0.85918 0.97745 0.86493 1.29265 1.07579 0.99990 0.40956 0.24498 0.37684 1.15915 0.83111 0.82720 0.73113 0.96749 1.00251 1.15066 0.12063 0.14267 0.47446 1.17432 0.81373 0.75220 0.45858 0.90958 0.92666 0.77947 -0.12197 -0.24172 0.21733 1.17433 0.81374 0.75341 0.44802 0.91009 0.92804 0.77335 -0.12061 -0.18932 0.21619 1.17431 0.81368 0.74734 0.49974 0.92682 0.90595 0.78672 -0.08255 -0.25863 0.23810 1.17433 0.81372 0.75040 0.47957 0.91867 0.91056 0.78639 -0.04244 -0.23288 0.23552 1.17460 0.81363 0.78964 0.34838 0.92303 0.87186 0.68166 0.43991 0.08848 0.17444 1.17433 0.81388 0.74989 0.62755 0.91910 0.96296 0.74110 0.13069 0.22271 0.20094 1.17432 0.81399 0.74732 0.55269 0.89496 0.95846 0.78056 0.10155 0.17709 0.22159 1.17436 0.81403 0.75033 0.55806 0.90846 0.94782 0.76276 0.04185 0.18311 0.23676 1.17434 0.81402 0.76076 0.29622 0.82772 0.92757 0.82658 -0.07984 -0.40301 0.19519 1.17436 0.81394 0.75215 0.58396 0.91284 0.95989 0.74687 0.05493 0.19301 0.19747 1.17446 0.81386 0.73844 0.75007 0.87595 0.80361 0.85579 0.18805 -0.04842 0.26569 1.17441 0.81406 0.75646 0.52292 0.93460 0.91483 0.75513 0.08202 0.02000 0.22415 1.17450 0.81397 0.74992 0.64661 0.76723 0.93972 0.82493 -0.03850 -0.02642 0.25398 1.17455 0.81428 0.79753 0.37256 0.94368 0.83365 0.72784 0.14080 0.08967 0.16825 0.49885 0.14663 0.51057 0.21705 0.51426 0.23371 0.50704 0.18930 0.51053 0.22902 0.48656 0.19889 0.51076 0.30866 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 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H -0.040090 -0.039510 -0.134309 -0.233821 -0.407032 0.331819 0.292748 0.248517 0.206162 -0.305635 -0.543139 -0.422528 -0.377550 0.660445 -0.389410 -0.417502 -0.198574 -0.105945 -0.062807 0.354517 0.272376 0.252030 0.303661 0.260445 0.314550 0.180581 0.00000 -5.78407502e-01 2.47182634e+00 -2.13076631e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4702 6.2828 -0.0001 6.4525 -111.7690 -131.0808 -124.6434 -5.4790 -0.0006 -0.0019 10.7287 -8.5830 -2.1457 -5.4790 -0.0006 -0.0019 -197.6530 12.0885 0.0589 39.4267 50.2637 0.0104 -20.9206 -23.5816 0.0262 0.0111 -7955.2964 -2025.6365 -131.0615 98.5925 -0.2837 213.4176 0.0125 -0.3470 0.0349 -1804.5377 -1464.2368 -352.4707 -0.0261 -0.1381 85.7641 0 -1661.914585 8.592E-9 2.119E-4 7.9765606,-6.3812828,-1.5952778,-4.0735082,-0.000411,-0.0014408 C01 [X(C14H7Cl2N1O2)] -0.5784075 2.4718263 -0.0000213 @ -0.000078955 0.000223551 -0.000000688 -0.000022054 0.000023091 0.000000611 0.000042231 0.000903998 -0.000027058 -0.000072868 0.000435393 0.000038642 -0.000247168 0.000012614 0.000021873 -0.000008321 0.000051883 0.000001390 0.000210256 0.000117767 0.000002785 -0.000252237 -0.000082405 -0.000030783 -0.000145704 -0.000102664 -0.000030269 0.000000857 -0.001021523 0.000083981 0.000227640 0.000048803 -0.000003080 0.000016241 0.000349193 0.000001781 -0.000167656 0.000010963 0.000002671 -0.000195880 0.000182689 0.000003758 0.000190493 -0.000086469 -0.000004078 0.000150757 -0.000633480 0.000001045 0.000253518 -0.000042851 0.000000704 -0.000178427 0.000104165 0.000000978 0.000148936 -0.000482367 -0.000100799 0.000029117 -0.000018288 -0.000000997 0.000046538 -0.000059043 -0.000000563 -0.000050379 -0.000001327 -0.000000773 -0.000047909 0.000007002 0.000000008 -0.000005641 -0.000037700 -0.000000514 0.000104262 0.000068214 0.000005419 0.000052353 0.000028790 0.000033956 285.0612999999998 AuxInfo=1/0/N:17,13,15,12,11,19,18,7,6,9,8,16,14,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:26ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s8;s6;s7;s5s11;s9;s1s12s14;s13;s2s15s17;s4s5;s11;s12;s13;s15;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000259238 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:17,13,15,12,11,19,18,7,6,9,8,16,14,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:26ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s8;s6;s7;s5s11;s9;s1s12s14;s13;s2s15s17;s4s5;s11;s12;s13;s15;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16519.inp" -scrdir="/scratch/" chk=000259238-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 000259238 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001042 0.000212 0.005961 0.001107 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.634469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.7729288252 220 508 220 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 26 26 26 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 0 285.0612999999998 AuxInfo=1/0/N:17,13,15,12,11,19,18,7,6,9,8,16,14,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:26ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s8;s6;s7;s5s11;s9;s1s12s14;s13;s2s15s17;s4s5;s11;s12;s13;s15;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.997993 0.000000 7.040654 5.840529 0.000000 5.365163 10.557972 5.068265 0.000000 3.014565 10.173400 5.590251 2.367163 0.000000 4.086180 6.078966 3.605587 5.391575 4.262847 0.000000 5.415259 4.621911 3.609517 6.641417 5.724145 1.483712 0.000000 4.595172 6.467618 2.486369 4.292036 3.747001 1.426560 2.367993 0.000000 6.440509 4.081463 2.482909 6.527683 6.126916 2.358712 1.427272 2.392228 0.000000 6.083192 5.415932 1.259292 5.145602 5.107948 2.386054 2.392462 1.507847 1.508325 0.000000 4.132957 7.846202 3.150144 2.937973 2.497704 2.479830 3.708380 1.398749 3.764740 2.618303 0.000000 2.782874 7.223688 4.874946 5.455985 3.765279 1.404335 2.633024 2.447215 3.738802 3.715661 2.877806 0.000000 6.026823 4.117926 4.879337 7.983349 6.867605 2.639251 1.406232 3.750299 2.452296 3.724040 5.045860 3.352683 0.000000 2.809463 8.784796 4.557932 3.017098 1.414141 2.850357 4.310152 2.428898 4.767030 3.878277 1.428900 2.498761 5.465860 0.000000 7.783601 2.793362 3.148991 7.767578 7.513633 3.700944 2.476746 3.768200 1.401688 2.623154 5.110585 5.035287 2.874842 6.164302 0.000000 1.831431 8.470157 5.216793 4.425176 2.448145 2.407276 3.849258 2.763741 4.708706 4.254630 2.447124 1.409387 4.732843 1.426069 6.086259 0.000000 7.444653 2.788796 5.250156 9.037779 8.137016 3.874352 2.432876 4.745750 2.801979 4.293499 6.120450 4.746774 1.419537 6.723814 2.474483 6.104133 0.000000 8.190187 1.820348 4.535461 8.925969 8.394226 4.260937 2.801731 4.732681 2.398648 3.852753 6.127272 5.411229 2.450630 6.995550 1.413431 6.649823 1.411629 0.000000 4.371057 10.902181 5.771670 1.257921 1.395089 5.277912 6.667704 4.450400 6.821151 5.587848 3.057814 5.017097 7.917151 2.528394 8.152214 3.783339 9.100420 9.182967 0.000000 4.996152 8.334659 3.001374 2.223538 2.749654 3.474725 4.547538 2.182659 4.311259 2.925084 1.092489 3.970295 5.932848 2.187059 5.545163 3.441569 6.889669 6.709773 2.771250 0.000000 2.885397 7.315441 5.795868 6.479719 4.619507 2.195301 2.980851 3.457129 4.302527 4.581095 3.970736 1.093421 3.229043 3.476225 5.456984 2.171368 4.643081 5.558870 5.941910 5.063182 0.000000 5.629214 4.965326 5.795505 8.351428 6.950066 2.979107 2.190664 4.304295 3.458187 4.582701 5.458131 3.219683 1.094937 5.602871 3.969587 4.625154 2.176654 3.437946 8.122127 6.442404 2.743865 0.000000 8.606995 2.949524 2.988263 7.954539 8.014590 4.534494 3.469762 4.306090 2.179012 2.920015 5.535386 5.917714 3.968562 6.734458 1.093737 6.847581 3.470381 2.197822 8.492693 5.772291 6.437799 5.063323 0.000000 8.091357 2.901964 6.336168 10.068602 9.051365 4.804785 3.429621 5.782459 3.895717 5.386782 7.137870 5.507627 2.186967 7.646120 3.455463 6.903349 1.093979 2.172667 10.074227 7.944567 5.218901 2.509633 4.362823 0.000000 2.440278 10.802339 6.523518 3.235076 1.026201 4.760895 6.244604 4.502283 6.824736 5.938987 3.383077 3.976076 7.261263 2.073386 8.225210 2.567652 8.598298 8.996665 2.065401 3.758169 4.642348 7.192591 8.807584 9.443861 0.000000 4.689661 11.986368 6.878823 2.083325 2.072334 6.256339 7.682062 5.522334 7.905250 6.695798 4.141448 5.837576 8.887014 3.427151 9.248118 4.506508 10.112564 10.251755 1.113177 3.880863 6.674381 9.014423 9.603918 11.060978 2.249695 0.000000 C14H7Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:17,13,15,12,11,19,18,7,6,9,8,16,14,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:26ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s8;s6;s7;s5s11;s9;s1s12s14;s13;s2s15s17;s4s5;s11;s12;s13;s15;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6764825 0.1442182 0.1188754 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= 9316 NPrTT= 47389 LenC2= 7801 LenP2D= 25422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1661.57925466394 -1660.56198542354 1.017269240405 -1661.38943843065 -0.827453007117 -1661.75501239879 -0.365573968132 -1661.86061697932 -0.105604580529 -1661.90190740828 -0.041290428964 -1661.91195654751 -0.010049139234 -1661.91427097467 -0.002314427160 -1661.91443253332 -0.000161558643 -1661.91445848359 -0.000025950275 -1661.91446142730 -0.000002943707 -1661.91446256872 -0.000001141422 -1661.91452501182 -0.000062443099 -1661.91452477824 0.000000233578 -1661.91452501826 -0.000000240018 -1661.91452525480 -0.000000236546 -1661.91452530204 -0.000000047232 -1661.91452530439 -0.000000002354 -1661.91452530452 -0.000000000125 -1661.91452530455 -0.000000000030 -1661.91452530451 0.000000000040 -1661.91452530 21 1.655836953610e+03 -6.856053969014e+03 2.067529561274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905082. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.33D-14 1.23D-09 XBig12= 1.06D+03 2.22D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.33D-14 1.23D-09 XBig12= 2.12D+02 1.91D+00. 78 vectors produced by pass 2 Test12= 1.33D-14 1.23D-09 XBig12= 1.88D+00 1.61D-01. 78 vectors produced by pass 3 Test12= 1.33D-14 1.23D-09 XBig12= 2.63D-03 4.78D-03. 75 vectors produced by pass 4 Test12= 1.33D-14 1.23D-09 XBig12= 6.74D-07 6.76D-05. 23 vectors produced by pass 5 Test12= 1.33D-14 1.23D-09 XBig12= 1.29D-10 1.63D-06. 2 vectors produced by pass 6 Test12= 1.33D-14 1.23D-09 XBig12= 2.03D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 412 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.496 -5.862 204.904 -0.024 0.001 65.653 655.645 -5.425 514.948 -0.043 -0.002 97.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1748.400S 2018-02-21T07:27:04.000+01:00 -100.74279 -100.71724 -18.77838 -18.76816 -14.07345 -10.02561 -10.00945 -10.00298 -9.99808 -9.98866 -9.95232 -9.95177 -9.95045 -9.94672 -9.94474 -9.94417 -9.94112 -9.94081 -9.94042 -9.22173 -9.19622 -7.04723 -7.03387 -7.03356 -7.02206 -7.00827 -7.00779 -0.97788 -0.96956 -0.90048 -0.84622 -0.83061 -0.81188 -0.78048 -0.74271 -0.72515 -0.70855 -0.68246 -0.63658 -0.61968 -0.58097 -0.57630 -0.54976 -0.54175 -0.50710 -0.48369 -0.47449 -0.46128 -0.44140 -0.43194 -0.42688 -0.42057 -0.41819 -0.41374 -0.40093 -0.39151 -0.38419 -0.37333 -0.36743 -0.36133 -0.35860 -0.34614 -0.33963 -0.32663 -0.31473 -0.30987 -0.29479 -0.28274 -0.26277 -0.25721 -0.25218 -0.23110 -0.22404 -0.21449 -0.13843 -0.09663 -0.06606 -0.05961 -0.05311 -0.02857 -0.02390 -0.00398 0.04546 0.07445 0.08406 0.08991 0.09786 0.10262 0.11747 0.12429 0.12943 0.13672 0.14929 0.15875 0.17052 0.18099 0.19442 0.20388 0.21492 0.22635 0.23519 0.24286 0.24542 0.24906 0.26016 0.26676 0.26792 0.27520 0.27721 0.29000 0.29272 0.30290 0.30608 0.31902 0.32116 0.33029 0.33350 0.34560 0.35371 0.35774 0.36086 0.36387 0.36770 0.37076 0.37217 0.38562 0.38973 0.40038 0.41852 0.43556 0.43721 0.44314 0.44822 0.45764 0.47091 0.48062 0.48998 0.49992 0.50769 0.51765 0.51996 0.53131 0.54601 0.57069 0.57647 0.59086 0.59948 0.61646 0.61856 0.64254 0.64979 0.66798 0.67869 0.68185 0.69803 0.70994 0.71795 0.73605 0.76607 0.77178 0.77397 0.79158 0.80927 0.81533 0.82722 0.84602 0.86926 0.90244 0.91018 0.91839 0.93655 0.96601 0.97921 0.99036 1.00992 1.05031 1.07200 1.10689 1.10927 1.12354 1.13627 1.16342 1.16560 1.17843 1.20395 1.22066 1.27135 1.33967 1.35617 1.40692 1.42389 1.63168 1.69647 5.84012 5.86168 5.87692 5.89420 5.89495 5.89757 8.80292 8.82171 22.20203 22.38524 22.40457 22.47048 22.54226 22.57888 22.58298 22.60916 22.65767 22.68190 22.70274 22.71863 22.76251 22.78974 31.45531 41.48894 41.53590 217.70743 217.72893 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 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H -0.040142 -0.039561 -0.134306 -0.233887 -0.407124 0.331907 0.292616 0.248256 0.206443 -0.305634 -0.543083 -0.422517 -0.377601 0.660632 -0.389480 -0.417493 -0.198602 -0.105917 -0.062679 0.354518 0.272371 0.252032 0.303654 0.260441 0.314571 0.180588 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 C C C C C C C C C C C C C C -0.040142 -0.039561 -0.134306 -0.233887 -0.092553 0.331907 0.292616 0.248256 0.206443 -0.305634 -0.188566 -0.150147 -0.125569 0.660632 -0.085826 -0.417493 0.061839 -0.105917 0.117908 0.00000 -7.88115356e-01 -2.41313922e+00 2.06562056e-05 3.60495784e+02 -5.86182777e+00 2.04904456e+02 -2.38472392e-02 6.27568211e-04 6.56529477e+01 -4.4881 -0.0028 -0.0018 -0.0016 1.4283 8.2413 37.7246 56.9078 87.2266 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 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 37.7243 56.8911 87.2262 94.0071 125.5109 149.7173 150.6742 193.6706 199.1615 230.0696 250.2184 262.9955 318.5208 319.2574 329.5678 404.0911 435.5852 439.9253 443.2988 459.8112 504.2165 539.4375 593.8974 618.9837 623.2971 662.9364 691.0526 716.3215 719.1156 729.8216 762.1677 820.8822 822.2413 838.2696 867.4038 884.3532 923.1545 949.8608 959.6530 974.3860 978.3297 1013.9542 1056.2331 1087.6691 1102.6808 1134.9234 1174.0134 1197.3488 1230.5152 1257.3039 1292.7809 1343.2985 1364.2326 1382.8222 1414.4543 1435.7877 1438.8576 1478.5946 1501.2372 1584.8667 1592.7970 1598.2862 1618.7115 1633.8988 1643.3074 2949.4579 3143.5697 3164.1249 3168.5735 3171.9041 3180.0967 3477.1011 12.3774 8.5955 7.1485 11.4900 6.2796 11.6868 5.8054 4.2025 16.0162 12.4384 6.1279 13.9809 9.3984 4.1199 8.6074 3.4191 9.5777 5.2153 3.4047 7.4333 4.4550 6.0269 7.6818 4.7497 7.3075 7.9052 1.5687 7.6313 2.6397 6.1928 3.3204 7.1954 3.4685 1.5050 8.0710 1.5556 1.4998 1.6198 1.3919 1.5232 4.5558 6.0230 1.9017 2.7368 2.6728 2.4921 2.8231 2.4446 1.2828 1.4395 3.2432 3.9207 4.5798 1.3524 3.8357 3.0444 4.0466 4.9504 2.3389 7.4870 8.0697 8.0681 8.0677 6.4404 6.7666 1.0873 1.0901 1.0932 1.0937 1.0960 1.0940 1.0768 0.0104 0.0164 0.0320 0.0598 0.0583 0.1543 0.0777 0.0929 0.3743 0.3879 0.2260 0.5697 0.5618 0.2474 0.5508 0.3289 1.0707 0.5947 0.3942 0.9260 0.6673 1.0333 1.5964 1.0722 1.6727 2.0469 0.4414 2.3071 0.8043 1.9434 1.1364 2.8567 1.3816 0.6231 3.5778 0.7168 0.7531 0.8611 0.7552 0.8521 2.5691 3.6484 1.2500 1.9076 1.9148 1.8912 2.2926 2.0649 1.1444 1.3408 3.1936 4.1684 5.0220 1.5237 4.5215 3.6977 4.9360 6.3767 3.1056 11.0801 12.0623 12.1432 12.4549 10.1301 10.7662 5.5728 6.3468 6.4485 6.4696 6.4970 6.5183 7.6705 0.0010 0.2543 13.3589 0.7297 2.7272 5.9546 2.3912 1.3841 0.8760 0.6616 3.3357 8.1707 7.9982 10.3920 10.8390 10.0771 18.3400 0.5350 2.6429 4.6347 18.3726 2.5189 6.3398 0.1132 6.7672 12.3251 43.3281 27.8108 40.8213 0.2109 0.8909 60.4387 34.6582 28.2261 11.6880 11.3995 4.7285 0.7370 0.0374 35.3741 32.0532 13.1719 8.1638 13.5027 86.0892 22.8720 108.4556 9.9569 10.8059 0.5513 60.2069 65.7406 6.6382 26.4880 113.2868 185.0210 15.7563 32.0722 486.9335 92.9789 8.9595 103.3590 80.8235 22.3216 218.8770 128.6601 5.4514 0.3639 0.2564 5.2188 13.5433 45.0596 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.28 0.00 0.00 -0.37 0.00 0.00 0.41 0.00 0.00 0.08 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.22 0.00 0.00 -0.18 0.00 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 0.31 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.19 0.00 0.00 0.06 0.00 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