Gaussian 09 GINC-KIMIK2030 CBGUSER 000231798 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 414.8625999999999 0 1 AuxInfo=1/0/N:22,21,20,18,17,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s6s13;s13;s7s8s9;s17;s18;s20s21;s9;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28398.inp" -scrdir="/scratch/" chk=000231798.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 000231798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 9 9 9 10 10 11 12 13 13 14 15 17 18 18 20 20 21 21 22 11 12 14 15 16 17 10 19 19 13 19 23 11 12 15 14 17 18 16 16 20 21 24 22 25 22 26 27 1.6959 1.6959 1.7007 1.7007 1.7013 1.7219 1.3864 1.4236 1.2023 1.4299 1.3906 1.0302 1.4041 1.4041 1.4016 1.4016 1.4119 1.4071 1.4039 1.4039 1.396 1.395 1.0967 1.3967 1.0919 1.3993 1.0916 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 13 19 7 7 11 1 1 10 2 2 10 9 9 17 3 3 12 4 4 11 5 5 14 6 6 13 13 13 21 7 7 8 17 17 22 18 18 22 20 20 21 7 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 20 20 20 21 21 21 22 22 22 19 19 23 23 11 12 12 10 15 15 10 14 14 17 18 18 12 16 16 11 16 16 14 15 15 13 20 20 21 24 24 8 9 9 22 25 25 22 26 26 21 27 27 117.4783 123.6506 118.7346 117.6148 119.1719 119.1709 121.4502 119.5279 121.4519 119.0192 119.528 121.4518 119.0192 119.1476 122.0228 118.8296 120.0658 119.9094 120.0248 120.0657 119.9094 120.0248 119.7714 119.7714 120.4571 120.7248 118.2971 120.9781 119.9021 120.4052 119.6927 122.978 104.8452 132.1769 119.6233 119.8605 120.5162 120.8014 119.3168 119.8818 119.8656 119.9414 120.193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 10 10 19 19 23 23 13 13 23 23 7 7 12 12 7 7 11 11 1 1 10 10 2 2 10 10 9 9 18 18 9 9 17 17 3 3 12 12 4 4 11 11 6 6 13 13 13 13 24 24 17 17 25 25 18 18 26 26 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 10 10 19 19 13 13 13 13 19 19 19 19 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 8 9 17 18 17 18 7 8 7 8 1 15 1 15 2 14 2 14 4 16 4 16 3 16 3 16 6 20 6 20 21 24 21 24 5 15 5 15 5 14 5 14 22 25 22 25 22 26 22 26 21 27 21 27 20 27 20 27 92.5676 -92.5837 0.0025 -179.9976 179.9869 -0.0137 -0.0098 179.9896 -179.9962 0.0037 0.0006 -179.9995 -5.7029 173.9323 179.57 -0.7948 5.703 -173.9323 -179.5698 0.7948 -0.0447 -179.9575 -179.6727 0.4145 0.0445 179.9573 179.6725 -0.4147 -0.0014 179.999 179.9992 -0.0005 -179.999 0.0017 0.0004 -179.9989 -0.018 179.9652 -179.931 0.0523 0.0181 -179.9651 179.931 -0.0522 -179.9994 0.0001 0.0003 179.9998 -0.0001 -180.0 179.9992 -0.0007 0.0001 179.9999 -179.9995 0.0004 -0.0001 -180.0 179.9997 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 66901 LenC2= 10338 LenP2D= 30659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.53D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01296 0.01380 0.01555 0.01689 0.01762 0.01816 0.01872 0.01982 0.02014 0.02034 0.02036 0.02038 0.02046 0.02046 0.02052 0.02056 0.02057 0.02058 0.02073 0.02104 0.02114 0.02124 0.02133 0.02137 0.15612 0.15959 0.16000 0.16000 0.16004 0.18535 0.22006 0.22346 0.22628 0.24670 0.24947 0.24949 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25074 0.25160 0.26983 0.32515 0.33681 0.34592 0.34630 0.34912 0.35524 0.35762 0.35810 0.36181 0.36385 0.41017 0.41447 0.41636 0.41706 0.41973 0.42746 0.43656 0.44960 0.45038 0.45101 0.45226 0.45892 0.46110 0.46522 0.47615 0.48107 0.52814 1.01299 RFO step: Lambda=-7.10792879D-06. 1 2 3 0.00215360 0.00000478 0.00000000 0.00000183 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.39193 3.39193 3.39560 3.39560 3.39620 3.46258 2.65192 2.74456 2.35291 2.67849 2.59465 1.93860 2.66956 2.66955 2.66937 2.66937 2.68585 2.68464 2.67627 2.67627 2.65224 2.66426 2.06393 2.67113 2.06696 2.67046 2.06880 2.06776 2.04174 2.21583 2.03987 2.02748 2.09401 2.09400 2.09346 2.06884 2.11649 2.09786 2.06883 2.11649 2.09785 2.07187 2.15193 2.05939 2.09430 2.09866 2.09022 2.09431 2.09866 2.09022 2.09322 2.09322 2.09674 2.07865 2.07222 2.13231 2.09627 2.07502 2.11189 2.15462 1.85021 2.27835 2.08021 2.08994 2.11303 2.11137 2.07710 2.09472 2.08682 2.08818 2.10819 1.60207 -1.60246 0.00005 -3.14145 3.14154 -0.00008 -0.00005 3.14153 3.14155 0.00006 -0.00005 -3.14154 -0.07102 3.07339 3.13348 -0.00528 0.07104 -3.07339 -3.13347 0.00529 0.00507 -3.13772 -3.13942 0.00097 -0.00509 3.13769 3.13942 -0.00099 0.00000 3.14158 -3.14157 0.00000 -3.14158 0.00002 -0.00001 3.14159 -0.00095 3.13945 3.13945 -0.00334 0.00095 -3.13945 -3.13944 0.00335 3.14158 -0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00003 0.00003 -0.00040 -0.00040 -0.00043 0.00075 -0.00051 0.00017 -0.00065 -0.00027 -0.00030 0.00001 0.00008 0.00008 -0.00022 -0.00022 -0.00041 -0.00001 -0.00007 -0.00007 -0.00022 -0.00008 0.00007 0.00012 -0.00008 -0.00003 -0.00001 -0.00001 -0.00015 -0.00058 0.00015 0.00043 0.00016 0.00016 -0.00033 -0.00016 -0.00003 0.00020 -0.00016 -0.00003 0.00020 0.00025 -0.00012 -0.00014 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00031 -0.00011 0.00042 -0.00005 0.00003 0.00002 -0.00001 0.00009 -0.00008 -0.00029 0.00019 0.00010 0.00006 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00005 -0.00001 0.00002 0.00007 -0.00005 0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00003 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 -0.00028 -0.00028 -0.00035 -0.00035 -0.00035 -0.00009 -0.00013 0.00003 -0.00018 -0.00025 -0.00006 0.00004 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00013 0.00006 0.00006 -0.00001 -0.00008 0.00013 0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00008 -0.00117 0.00051 0.00065 0.00001 0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 0.00078 -0.00088 0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00028 -0.00019 -0.00010 -0.00001 0.00002 0.00000 0.00022 0.00015 -0.00037 -0.00004 0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00007 0.00002 -0.00009 -0.00009 0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00022 -0.00020 0.00005 0.00003 -0.00022 0.00020 -0.00005 0.00012 0.00017 -0.00014 -0.00009 -0.00012 -0.00017 0.00014 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00018 0.00012 -0.00012 -0.00006 0.00018 -0.00012 0.00012 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 0.00073 0.00073 -0.00070 -0.00070 -0.00080 0.00330 -0.00121 0.00051 -0.00048 -0.00028 -0.00056 0.00000 0.00020 0.00021 -0.00064 -0.00064 -0.00140 0.00030 -0.00024 -0.00024 -0.00061 -0.00012 0.00005 0.00034 -0.00029 -0.00010 -0.00003 -0.00001 -0.00089 -0.00138 -0.00036 0.00174 0.00075 0.00075 -0.00169 -0.00089 -0.00019 0.00108 -0.00089 -0.00019 0.00108 0.00015 0.00095 -0.00110 0.00024 -0.00009 -0.00015 0.00024 -0.00009 -0.00015 0.00008 0.00008 -0.00017 -0.00202 -0.00032 0.00234 -0.00020 0.00022 -0.00001 -0.00058 0.00029 0.00029 -0.00156 0.00112 0.00044 0.00046 -0.00012 -0.00034 0.00006 0.00004 -0.00010 0.00178 -0.00180 0.00016 -0.00029 0.00002 0.00002 0.00003 0.00004 0.00028 -0.00022 0.00026 -0.00024 -0.00087 -0.00383 0.00263 -0.00033 0.00087 0.00383 -0.00262 0.00033 -0.00154 -0.00209 0.00150 0.00095 0.00153 0.00209 -0.00150 -0.00095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00052 0.00211 -0.00107 0.00156 0.00052 -0.00211 0.00107 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00045 -0.00104 -0.00104 -0.00115 0.00321 -0.00133 0.00054 -0.00066 -0.00052 -0.00062 0.00004 0.00022 0.00022 -0.00064 -0.00064 -0.00130 0.00017 -0.00018 -0.00018 -0.00063 -0.00020 0.00017 0.00037 -0.00033 -0.00013 -0.00005 -0.00003 -0.00081 -0.00255 0.00016 0.00239 0.00075 0.00076 -0.00170 -0.00095 -0.00015 0.00110 -0.00095 -0.00015 0.00110 0.00093 0.00007 -0.00099 0.00023 -0.00007 -0.00016 0.00023 -0.00007 -0.00016 0.00009 0.00009 -0.00018 -0.00174 -0.00051 0.00225 -0.00022 0.00024 -0.00002 -0.00036 0.00045 -0.00009 -0.00159 0.00119 0.00041 0.00044 -0.00011 -0.00033 0.00012 0.00006 -0.00019 0.00170 -0.00172 0.00016 -0.00028 0.00001 0.00002 0.00003 0.00004 0.00027 -0.00021 0.00025 -0.00023 -0.00090 -0.00360 0.00243 -0.00028 0.00090 0.00360 -0.00242 0.00028 -0.00143 -0.00192 0.00136 0.00086 0.00142 0.00191 -0.00136 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00046 0.00193 -0.00096 0.00144 0.00046 -0.00193 0.00096 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.39238 3.39238 3.39456 3.39456 3.39505 3.46579 2.65059 2.74509 2.35225 2.67796 2.59403 1.93864 2.66977 2.66977 2.66872 2.66872 2.68455 2.68480 2.67609 2.67609 2.65161 2.66406 2.06410 2.67151 2.06664 2.67032 2.06875 2.06773 2.04094 2.21328 2.04003 2.02987 2.09477 2.09475 2.09176 2.06789 2.11634 2.09895 2.06789 2.11635 2.09895 2.07280 2.15199 2.05839 2.09454 2.09858 2.09006 2.09454 2.09858 2.09006 2.09331 2.09331 2.09656 2.07691 2.07171 2.13456 2.09605 2.07526 2.11188 2.15426 1.85066 2.27827 2.07862 2.09113 2.11344 2.11181 2.07699 2.09439 2.08694 2.08824 2.10800 1.60376 -1.60418 0.00020 3.14145 3.14155 -0.00006 -0.00002 3.14156 -3.14137 -0.00015 0.00020 3.14142 -0.07192 3.06979 3.13591 -0.00557 0.07194 -3.06978 -3.13588 0.00557 0.00365 -3.13964 -3.13807 0.00183 -0.00367 3.13961 3.13806 -0.00185 0.00000 3.14158 -3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 -0.00141 3.14138 3.13849 -0.00190 0.00141 -3.14138 -3.13848 0.00191 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000753 0.000170 0.007193 0.002155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.476852e-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 6 7 7 8 9 9 9 10 10 11 12 13 13 14 15 17 18 18 20 20 21 21 22 11 12 14 15 16 17 10 19 19 13 19 23 11 12 15 14 17 18 16 16 20 21 24 22 25 22 26 27 1.7949 1.7949 1.7969 1.7969 1.7972 1.8323 1.4033 1.4524 1.2451 1.4174 1.373 1.0259 1.4127 1.4127 1.4126 1.4126 1.4213 1.4206 1.4162 1.4162 1.4035 1.4099 1.0922 1.4135 1.0938 1.4131 1.0948 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 13 13 19 7 7 11 1 1 10 2 2 10 9 9 17 3 3 12 4 4 11 5 5 14 6 6 13 13 13 21 7 7 8 17 17 22 18 18 22 20 20 21 7 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 20 20 20 21 21 21 22 22 22 19 19 23 23 11 12 12 10 15 15 10 14 14 17 18 18 12 16 16 11 16 16 14 15 15 13 20 20 21 24 24 8 9 9 22 25 25 22 26 26 21 27 27 116.9833 126.9577 116.876 116.1663 119.9781 119.9771 119.9465 118.5357 121.2658 120.1983 118.5355 121.2661 120.1982 118.7095 123.2962 117.9943 119.9948 120.2442 119.761 119.9949 120.2442 119.7609 119.9328 119.9329 120.1342 119.0979 118.7295 122.1726 120.1075 118.89 121.0025 123.4508 106.0093 130.5399 119.1874 119.7447 121.0679 120.9724 119.0092 120.0183 119.5657 119.6439 120.7903 -DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 10 10 19 19 23 23 13 13 23 23 7 7 12 12 7 7 11 11 1 1 10 10 2 2 10 10 9 9 18 18 9 9 17 17 3 3 12 12 4 4 11 11 6 6 13 13 13 13 24 24 17 17 25 25 18 18 26 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 10 10 19 19 13 13 13 13 19 19 19 19 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 8 9 17 18 17 18 7 8 7 8 1 15 1 15 2 14 2 14 4 16 4 16 3 16 3 16 6 20 6 20 21 24 21 24 5 15 5 15 5 14 5 14 22 25 22 25 22 26 22 26 21 27 21 27 20 27 20 91.7917 -91.8141 0.0026 180.008 179.9968 -0.0044 -0.0027 179.9961 -180.0024 0.0035 -0.003 180.003 -4.0693 176.0926 179.5354 -0.3028 4.0702 -176.0921 -179.5344 0.3033 0.2906 -179.7781 -179.8758 0.0555 -0.2916 179.7766 179.8753 -0.0565 0.0001 179.9992 -179.9988 0.0003 -179.9994 0.001 -0.0005 179.9998 -0.0546 179.877 179.8771 -0.1913 0.0545 -179.8771 -179.8766 0.1918 179.9992 -0.0008 0.0001 -179.9999 0.0004 -179.9998 -179.9999 -0.0001 -0.0002 179.9998 179.9997 -0.0002 0.0 -180.0001 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.8625999999999 AuxInfo=1/0/N:22,21,20,18,17,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s6s13;s13;s7s8s9;s17;s18;s20s21;s9;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350910 0.000000 6.213158 3.138658 0.000000 3.138659 6.213159 5.373321 0.000000 5.389502 5.389501 3.096678 3.096680 0.000000 6.569201 6.568777 9.510420 9.510716 10.658996 0.000000 2.930774 2.930752 5.095243 5.095257 5.868704 4.803117 0.000000 3.735534 3.735918 5.749983 5.749731 6.510788 5.333817 2.309806 0.000000 4.281310 4.281511 6.988876 6.988752 7.985647 2.997021 2.230371 2.371550 0.000000 2.682344 2.682345 3.987651 3.987651 4.486619 6.189022 1.386381 2.726674 3.532743 0.000000 1.695923 3.997968 4.517496 2.691707 3.992546 6.980723 2.406525 3.412539 4.383066 1.404130 0.000000 3.997966 1.695924 2.691707 4.517496 3.992545 6.980539 2.406511 3.412731 4.383155 1.404130 2.449599 0.000000 5.371336 5.371566 8.148450 8.148297 9.207172 2.728125 3.616149 3.005103 1.429896 4.842299 5.630473 5.630573 0.000000 4.512494 2.705799 1.700665 3.998517 2.690241 8.356771 3.679004 4.490743 5.729303 2.417767 2.816869 1.401634 6.961086 0.000000 2.705800 4.512495 3.998517 1.700665 2.690241 8.356924 3.679013 4.490598 5.729236 2.417768 1.401635 2.816869 6.961006 2.437203 0.000000 4.002728 4.002728 2.691506 2.691507 1.701324 8.962204 4.167991 4.938291 6.291240 2.785297 2.429966 2.429965 7.534738 1.403898 1.403898 0.000000 6.379519 6.379472 9.297005 9.297038 10.432190 1.721949 4.655379 4.401695 2.450410 5.982043 6.770587 6.770566 1.411857 8.139544 8.139562 8.740050 0.000000 5.805332 5.805874 8.382393 8.382013 9.388956 4.022687 4.322515 2.883004 2.481619 5.316456 6.023260 6.023499 1.407131 7.252344 7.252146 7.790449 2.426793 0.000000 3.481313 3.481557 5.859032 5.858885 6.721542 4.376064 1.423552 1.202286 1.390576 2.402047 3.267565 3.267684 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243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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|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|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 -100.73957 -100.73956 -100.73766 -100.73738 -100.73738 -100.73052 -18.83448 -18.78570 -14.06797 -10.08005 -10.01054 -10.00144 -10.00040 -10.00033 -9.99877 -9.99876 -9.98023 -9.97509 -9.92704 -9.91891 -9.91856 -9.91805 -9.22071 -9.22070 -9.21895 -9.21867 -9.21865 -9.21178 -7.04653 -7.04653 -7.04478 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97476 1.00901 1.09675 0.91275 1.79856 1.78802 1.80211 0.22690 0.22780 0.22711 0.87920 0.74476 0.91818 0.79618 0.59159 0.92614 0.74383 1.22402 0.97476 1.00901 1.09675 0.91275 1.79856 1.78802 1.80211 0.22690 0.22780 0.22711 0.87922 0.74471 0.91821 0.79621 0.59151 0.92619 0.74383 1.22402 0.97472 1.00921 1.09570 0.91329 1.79897 1.78776 1.80200 0.22690 0.22787 0.22727 0.88426 0.74089 0.91533 0.80045 0.58939 0.93249 0.74383 1.22402 0.97472 1.00921 1.09570 0.91329 1.79897 1.78775 1.80200 0.22690 0.22787 0.22727 0.88428 0.74083 0.91537 0.80048 0.58931 0.93254 0.74383 1.22402 0.97471 1.00925 1.09583 0.91226 1.78289 1.80460 1.80122 0.22834 0.22637 0.22733 0.67811 0.95678 0.90538 0.50137 0.89595 0.91792 0.74381 1.22405 0.97446 1.00959 1.08701 0.92985 1.80301 1.80268 1.78334 0.22681 0.22748 0.22820 0.93172 0.92115 0.68409 0.94033 0.96208 0.52342 1.13226 0.85940 0.93980 0.89694 0.97797 1.32223 1.16498 0.17321 0.47896 0.38084 1.13244 0.85920 0.97476 0.83168 1.27637 1.06582 1.07586 0.38637 0.37653 0.20574 1.15908 0.83120 0.81837 0.74657 0.94929 1.18404 0.99845 0.12193 0.47510 0.18720 1.17429 0.81395 0.76538 0.19682 0.77693 0.93581 0.86391 -0.02663 -0.46860 0.14631 1.17425 0.81389 0.73946 0.66603 0.90816 0.85267 0.87524 0.10598 0.02819 0.25002 1.17425 0.81389 0.73946 0.66604 0.90817 0.85264 0.87525 0.10601 0.02815 0.25004 1.17434 0.81404 0.76441 0.25458 0.82277 0.83290 0.93234 -0.15975 0.19186 -0.24374 1.17425 0.81390 0.73795 0.62360 0.90592 0.84676 0.87834 -0.01894 -0.07184 0.22980 1.17425 0.81390 0.73795 0.62361 0.90592 0.84674 0.87836 -0.01894 -0.07185 0.22981 1.17425 0.81390 0.73677 0.65077 0.81964 0.93523 0.87394 -0.03900 -0.03844 0.22262 1.17429 0.81391 0.74011 0.69342 0.96203 0.87685 0.78083 0.15408 0.27016 -0.04853 1.17431 0.81408 0.75161 0.54207 0.96591 0.77263 0.90442 0.08403 0.23523 0.06302 1.17444 0.81428 0.79913 0.12823 0.84276 0.80039 0.85402 0.11778 0.14023 0.08264 1.17436 0.81407 0.75464 0.50113 0.91890 0.77363 0.93601 0.06037 0.22496 0.04919 1.17438 0.81410 0.75497 0.53002 0.91773 0.75464 0.94959 -0.04028 0.23943 0.14635 1.17437 0.81416 0.75528 0.51451 0.94475 0.76687 0.91429 0.12246 0.24017 -0.01018 0.47697 0.17624 0.50414 0.19661 0.51305 0.23193 0.51656 0.24597 0.51729 0.24330 -2.2170 0.0001 0.4138 2.2553 -151.1301 -168.2919 -163.7967 -0.0019 4.6044 -0.0026 9.9428 -7.2190 -2.7238 -0.0019 4.6044 -0.0026 -382.1490 0.0465 -55.6215 -72.6912 0.0230 -44.4563 -103.3950 0.0262 -13.1305 0.0166 -13036.6799 -2424.1444 -1065.2454 -0.1814 313.2805 -0.1612 -0.0733 239.0281 -0.1647 -2819.3963 -2442.0637 -614.9975 -0.1202 37.2553 -0.1189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.8625999999999 AuxInfo=1/0/N:22,21,20,18,17,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s6s13;s13;s7s8s9;s17;s18;s20s21;s9;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509004 0.000000 6.419707 3.242544 0.000000 3.242538 6.419709 5.572437 0.000000 5.579898 5.579899 3.218054 3.218060 0.000000 6.510298 6.510552 9.543431 9.543256 10.733887 0.000000 2.994823 2.994794 5.220504 5.220520 6.024748 4.724354 0.000000 3.821605 3.822170 5.842057 5.841662 6.617825 5.378978 2.377650 0.000000 4.327358 4.327800 7.100417 7.100136 8.131247 3.014548 2.257095 2.378624 0.000000 2.764056 2.764052 4.103865 4.103868 4.623317 6.125643 1.403338 2.783486 3.563222 0.000000 1.794934 4.086274 4.625249 2.786024 4.102960 6.937862 2.438468 3.459706 4.425507 1.412668 0.000000 4.086276 1.794934 2.786022 4.625252 4.102959 6.937969 2.438455 3.459993 4.425704 1.412667 2.446151 0.000000 5.416967 5.417615 8.259863 8.259419 9.354090 2.812538 3.645353 3.040212 1.417395 4.883017 5.682449 5.682729 0.000000 4.622935 2.801610 1.796875 4.111811 2.788479 8.327414 3.729146 4.522641 5.777493 2.449164 2.828377 1.412568 7.015109 0.000000 2.801606 4.622936 4.111810 1.796876 2.788481 8.327325 3.729156 4.522415 5.777340 2.449166 1.412568 2.828379 7.014879 2.454622 0.000000 4.113754 4.113756 2.792485 2.792486 1.797191 8.940893 4.227855 4.969148 6.345717 2.826129 2.446846 2.446847 7.593886 1.416220 1.416220 0.000000 6.395068 6.395630 9.395687 9.395291 10.572198 1.832316 4.654481 4.441118 2.442236 5.998847 6.803753 6.803992 1.421293 8.180433 8.180232 8.787889 0.000000 5.917902 5.918777 8.547732 8.547098 9.587669 4.126660 4.421362 2.974332 2.497614 5.430988 6.143573 6.143955 1.420648 7.368153 7.367829 7.909584 2.435946 0.000000 3.544060 3.544411 5.968967 5.968745 6.859374 4.355025 1.452357 1.245106 1.373028 2.434798 3.306713 3.306886 2.496864 4.579329 4.579201 5.097127 3.748655 3.024132 0.000000 7.596420 7.597108 10.608429 10.607918 11.820826 2.792753 5.995083 5.453342 3.745670 7.303514 8.078444 8.078736 2.472697 9.440887 9.440634 10.052906 1.403503 2.836226 4.961545 0.000000 7.195538 7.196482 9.862937 9.862217 10.947247 4.627518 5.811149 4.331543 3.771699 6.840838 7.527400 7.527808 2.452630 8.743697 8.743339 9.292416 2.795226 1.409866 4.430484 2.442575 0.000000 7.950539 7.951397 10.821548 10.820890 11.993170 4.112444 6.485534 5.408405 4.266022 7.668982 8.397223 8.397590 2.849790 9.693511 9.693187 10.280552 2.429555 2.456689 5.237686 1.413504 1.413144 0.000000 4.415316 4.415571 7.247689 7.247531 8.300292 2.462353 2.276139 3.229114 1.025865 3.679323 4.552981 4.553092 2.091902 5.925900 5.925814 6.503688 2.585236 3.391404 2.044474 3.986627 4.544378 4.790355 0.000000 5.522631 5.523564 7.877393 7.876706 8.814352 4.982623 4.177991 2.249279 2.735974 4.952213 5.599414 5.599832 2.170338 6.713420 6.713065 7.206112 3.424939 1.092185 2.726127 3.928387 2.183313 3.449824 3.747577 0.000000 8.400073 8.400697 11.481020 11.480547 12.735496 2.902280 6.810793 6.481724 4.607495 8.163366 8.942292 8.942556 3.455471 10.326349 10.326117 10.952754 2.165518 3.929874 5.896398 1.093790 3.442175 2.188626 4.663317 5.021986 0.000000 7.759697 7.760732 10.243640 10.242819 11.274334 5.722273 6.534783 4.752366 4.656699 7.429959 8.055218 8.055670 3.438151 9.183070 9.182666 9.698177 3.889971 2.164079 5.100843 3.436190 1.094763 2.177934 5.508809 2.503420 4.352223 0.000000 8.974286 8.975187 11.840990 11.840278 13.031051 4.966513 7.578136 6.423606 5.360070 8.750080 9.461284 9.461671 3.943998 10.746112 10.745767 11.334143 3.420729 3.449791 6.316229 2.173772 2.185714 1.094211 5.864074 4.357937 2.519204 2.520965 0.000000 0.3238907 0.0820684 0.0733612 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= 247 247 247 247 247 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 13861 NPrTT= 66901 LenC2= 10269 LenP2D= 30338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.09D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 248 248 248 248 248 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3462.16140739931 -3462.07744713525 0.083960264063 -3462.38152981503 -0.304082679781 -3462.20273937624 0.178790438790 -3462.47977730854 -0.277037932306 -3462.49734788045 -0.017570571903 -3462.49899818270 -0.001650302258 -3462.49914941987 -0.000151237165 -3462.49916317821 -0.000013758343 -3462.49916445068 -0.000001272469 -3462.49919059828 -0.000026147600 -3462.49919118764 -0.000000589354 -3462.49919081913 0.000000368509 -3462.49919130720 -0.000000488075 -3462.49919131271 -0.000000005509 -3462.49919131296 -0.000000000246 -3462.49919131307 -0.000000000110 -3462.49919131312 -0.000000000055 -3462.49919131300 0.000000000120 -3462.49919131 19 3.453164613129e+03 -1.342066387826e+04 3.893151420043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114843. IVT= 253792 IEndB= 253792 NGot= 939524096 MDV= 187267934 LenX= 187267934 LenY= 187190209 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.72223386e-01 3.91302303e-05 1.62815451e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 17 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.026920145 0.043297344 0.005940146 -0.026916852 -0.043302315 0.005910408 0.024437528 -0.044721283 -0.005371044 0.024434247 0.044727495 -0.005341077 0.049777650 0.000005391 -0.010840662 0.006227814 -0.000028901 0.049361789 -0.001130303 -0.000007186 0.014868150 0.009601256 0.000027983 -0.064297715 -0.003462118 0.000004107 -0.012003751 0.004355113 -0.000000547 0.001039788 0.017051131 -0.037046742 -0.003252946 0.017047805 0.037048695 -0.003227416 0.014846411 -0.000003375 0.009029327 -0.016801038 0.027863174 0.002869624 -0.016800266 -0.027866343 0.002850857 -0.032752233 -0.000003590 0.007471840 -0.003243229 0.000021138 -0.034362735 0.009436189 0.000007688 -0.010421479 -0.023680991 -0.000027611 0.065923125 -0.007107162 -0.000003026 0.003421083 -0.002253714 0.000005326 -0.009758694 -0.009997271 0.000003088 -0.006147569 0.000572784 0.000001007 -0.006158672 -0.002441836 -0.000002143 0.003992728 -0.000756316 -0.000000885 0.001643394 0.000110286 0.000001295 -0.002182782 -0.003634737 0.000000217 -0.000955716 0.065923125 0.020429578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3462.53084612186 -3462.53176097956 -0.000914857703 -3462.53172391555 0.000037064016 -3462.53177281880 -0.000048903255 -3462.53209207588 -0.000319257077 -3462.53208879534 0.000003280542 -3462.53209314863 -0.000004353296 -3462.53209309505 0.000000053582 -3462.53209322246 -0.000000127410 -3462.53209322388 -0.000000001422 -3462.53209322410 -0.000000000216 -3462.53209322417 -0.000000000073 -3462.53209322411 0.000000000058 -3462.53209322 13 3.451542237210e+03 -1.331194929242e+04 3.839751980464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114843. IVT= 253792 IEndB= 253792 NGot= 939524096 MDV= 187267934 LenX= 187267934 LenY= 187190209 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 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 -100.739951 -100.739949 -100.739030 -100.738724 -100.738724 -100.730116 -18.842223 -18.786266 -14.076129 -10.084094 -10.024729 -10.018443 -10.017233 -10.017183 -10.014441 -10.014423 -9.990342 -9.987595 -9.937656 -9.929625 -9.929137 -9.928355 -9.218668 -9.218655 -9.217816 -9.217516 -9.217496 -9.209077 -7.045241 -7.045239 -7.044459 -7.044147 -7.044146 -7.034602 -7.030495 -7.030494 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C H H H H H 0.112340 0.112342 0.105644 0.105644 0.113820 -0.003063 -0.326606 -0.184786 -0.471227 0.821845 -0.413876 -0.413906 0.616265 -0.119739 -0.119746 -0.149677 -0.417146 -0.307298 0.246104 -0.207269 -0.240930 -0.236678 0.346793 0.299246 0.255014 0.237474 0.239416 0.00000 -100.73012 -18.84222 -18.78627 -14.07613 -10.08409 -10.02473 -10.01844 -10.01723 -10.01718 -10.01444 -10.01442 -9.99034 -9.98760 -9.93766 -9.92962 -9.92914 -9.92835 -9.21867 -9.21865 -9.21782 -9.21752 -9.21750 -9.20908 -7.04524 -7.04524 -7.04446 -7.04415 -7.04415 -7.03460 -7.03050 -7.03049 -7.02967 -7.02965 -7.02965 -7.02935 -7.02935 -7.02870 -7.02841 -7.02841 -7.02128 -7.02082 -1.05045 -0.97759 -0.91043 -0.88540 -0.84748 -0.83238 -0.82356 -0.80688 -0.79463 -0.78104 -0.77488 -0.72272 -0.69658 -0.69019 -0.68835 -0.63381 -0.59645 -0.58625 -0.57406 -0.55201 -0.53310 -0.51824 -0.50530 -0.47817 -0.46196 -0.44418 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96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22398 0.97515 1.00931 1.09908 0.91866 1.79788 1.78673 1.80234 0.22732 0.22838 0.22739 0.86589 0.72194 0.91761 0.82176 0.62731 0.94441 0.74385 1.22398 0.97515 1.00931 1.09908 0.91865 1.79788 1.78673 1.80234 0.22732 0.22838 0.22738 0.86596 0.72184 0.91766 0.82184 0.62717 0.94446 0.74386 1.22398 0.97514 1.00942 1.09924 0.91671 1.79864 1.78603 1.80228 0.22725 0.22847 0.22749 0.87588 0.71282 0.91592 0.82912 0.61697 0.94834 0.74386 1.22398 0.97514 1.00942 1.09924 0.91671 1.79865 1.78602 1.80229 0.22725 0.22847 0.22749 0.87594 0.71272 0.91596 0.82920 0.61683 0.94839 0.74386 1.22398 0.97513 1.00947 1.09943 0.91567 1.78116 1.80445 1.80134 0.22897 0.22665 0.22759 0.64928 0.95153 0.90373 0.53645 0.92002 0.93265 0.74384 1.22401 0.97481 1.00993 1.08800 0.93571 1.80245 1.80283 1.78214 0.22716 0.22777 0.22891 0.92072 0.91940 0.66082 0.95231 0.97987 0.57473 1.13233 0.85935 0.94390 0.90543 0.96575 1.32458 1.14745 0.18890 0.48161 0.37992 1.13253 0.85913 0.97794 0.85249 1.27179 1.06621 1.04289 0.39946 0.38991 0.22239 1.15905 0.83120 0.82088 0.73126 0.95582 1.17801 1.01219 0.10015 0.46360 0.18650 1.17433 0.81399 0.76577 0.22382 0.77596 0.92619 0.85661 -0.01643 -0.42269 0.15738 1.17439 0.81392 0.73564 0.71516 0.88802 0.81948 0.85945 0.05251 0.01313 0.23961 1.17439 0.81392 0.73564 0.71517 0.88805 0.81943 0.85946 0.05254 0.01311 0.23962 1.17435 0.81408 0.76476 0.26903 0.82148 0.83121 0.93045 -0.15348 0.19493 -0.25071 1.17438 0.81396 0.73369 0.67578 0.88588 0.81685 0.86190 -0.03896 -0.06303 0.22459 1.17438 0.81396 0.73369 0.67579 0.88591 0.81680 0.86192 -0.03896 -0.06303 0.22459 1.17439 0.81395 0.73267 0.70451 0.78749 0.91754 0.85618 -0.02052 -0.07198 0.22284 1.17444 0.81391 0.73774 0.73485 0.95033 0.86730 0.72907 0.12063 0.26771 -0.03636 1.17435 0.81409 0.75293 0.54646 0.95989 0.77007 0.89689 0.09240 0.23600 0.07256 1.17452 0.81430 0.79984 0.15144 0.83314 0.79291 0.83790 0.12630 0.14848 0.07494 1.17439 0.81410 0.75578 0.51622 0.91628 0.76882 0.93067 0.06032 0.22717 0.04819 1.17441 0.81413 0.75592 0.53555 0.90889 0.74951 0.94704 -0.04126 0.24035 0.13812 1.17440 0.81418 0.75546 0.52828 0.94164 0.76366 0.90245 0.12094 0.24332 -0.00612 0.47851 0.17220 0.50582 0.19312 0.51085 0.23113 0.51427 0.24858 0.51409 0.24631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C H H H H H 0.061000 0.061003 0.062432 0.062433 0.068658 -0.055388 -0.329208 -0.214743 -0.438662 0.745076 -0.311306 -0.311345 0.603901 -0.085031 -0.085040 -0.117052 -0.359628 -0.315644 0.246228 -0.211932 -0.222659 -0.238215 0.349291 0.301063 0.258016 0.237149 0.239604 0.00000 -1.16378865e+00 5.55656329e-05 5.69451521e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9581 0.0001 0.1447 2.9616 -149.1530 -169.7080 -165.3080 -0.0035 6.3281 -0.0026 12.2367 -8.3184 -3.9183 -0.0035 6.3281 -0.0026 -424.9813 0.0410 -64.4139 -78.1079 0.0366 -54.2287 -109.5903 0.0247 -15.3765 0.0171 -13218.5788 -2564.8445 -1124.4764 -0.2052 321.2889 -0.0672 -0.1032 232.3572 -0.2033 -2904.8091 -2507.0084 -653.1545 -0.1371 27.8862 -0.0968 0 -3462.5320932 7.962E-9 3.45E-4 9.0976641,-6.1844905,-2.9131736,-0.002614,4.7047701,-0.00196 C01 [X(C13H5Cl6N1O2)] -1.1637887 0.0000556 0.0569452 @ -0.000040139 0.000004261 0.000045004 -0.000040341 -0.000004334 0.000044779 -0.000171366 0.000357285 0.000054224 -0.000171270 -0.000357320 0.000054006 -0.000415341 -0.000000127 0.000121357 0.000143673 -0.000000466 0.000738522 0.000635219 -0.000003183 0.000127531 -0.000175212 -0.000005265 0.000628326 0.000260043 -0.000004196 0.000140865 -0.001162054 -0.000000787 0.000127550 0.000557621 -0.000211484 -0.000209247 0.000558252 0.000211586 -0.000208678 0.000190771 -0.000000291 0.000570801 -0.000000363 -0.000405434 0.000092722 -0.000000557 0.000405437 0.000093179 0.000349117 -0.000000001 -0.000170301 -0.000114053 0.000001181 -0.001761961 -0.000078712 -0.000000810 -0.000031482 -0.000343969 0.000014039 -0.000908750 -0.000102153 -0.000000462 0.000654404 0.000060092 0.000000307 0.000101663 0.000116542 0.000000117 -0.000170929 -0.000144968 -0.000000274 0.000009841 0.000050586 0.000000154 -0.000045614 0.000033040 0.000000085 -0.000091392 -0.000006656 -0.000000013 0.000009147 0.000012199 -0.000000005 -0.000015566 414.8625999999999 AuxInfo=1/0/N:22,21,20,18,17,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s6s13;s13;s7s8s9;s17;s18;s20s21;s9;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000231798 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H5Cl6NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.8625999999999 0 1 AuxInfo=1/0/N:22,21,20,18,17,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s6s13;s13;s7s8s9;s17;s18;s20s21;s9;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28829.inp" -scrdir="/scratch/" chk=000231798-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 000231798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001768 0.000341 0.005048 0.002157 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.404257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2558.1229037881 278 620 278 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.8625999999999 AuxInfo=1/0/N:22,21,20,18,17,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s6s13;s13;s7s8s9;s17;s18;s20s21;s9;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509004 0.000000 6.419707 3.242544 0.000000 3.242539 6.419710 5.572437 0.000000 5.579897 5.579899 3.218055 3.218060 0.000000 6.510298 6.510552 9.543431 9.543256 10.733888 0.000000 2.994822 2.994794 5.220504 5.220520 6.024747 4.724355 0.000000 3.821606 3.822171 5.842058 5.841663 6.617825 5.378978 2.377649 0.000000 4.327358 4.327800 7.100417 7.100136 8.131247 3.014548 2.257095 2.378623 0.000000 2.764056 2.764052 4.103865 4.103868 4.623317 6.125644 1.403338 2.783487 3.563222 0.000000 1.794934 4.086274 4.625249 2.786025 4.102960 6.937862 2.438467 3.459706 4.425506 1.412667 0.000000 4.086277 1.794933 2.786022 4.625253 4.102960 6.937970 2.438455 3.459993 4.425704 1.412667 2.446151 0.000000 5.416967 5.417616 8.259864 8.259420 9.354090 2.812539 3.645354 3.040212 1.417396 4.883018 5.682449 5.682729 0.000000 4.622934 2.801610 1.796876 4.111812 2.788480 8.327414 3.729145 4.522640 5.777492 2.449163 2.828377 1.412567 7.015109 0.000000 2.801606 4.622937 4.111811 1.796876 2.788482 8.327326 3.729155 4.522416 5.777340 2.449166 1.412568 2.828380 7.014879 2.454622 0.000000 4.113753 4.113756 2.792485 2.792487 1.797191 8.940893 4.227854 4.969148 6.345716 2.826129 2.446846 2.446847 7.593886 1.416219 1.416220 0.000000 6.395068 6.395630 9.395688 9.395291 10.572198 1.832316 4.654481 4.441118 2.442237 5.998847 6.803752 6.803992 1.421293 8.180432 8.180232 8.787888 0.000000 5.917902 5.918777 8.547733 8.547099 9.587669 4.126660 4.421362 2.974332 2.497614 5.430988 6.143573 6.143956 1.420648 7.368153 7.367829 7.909583 2.435947 0.000000 3.544060 3.544411 5.968967 5.968745 6.859374 4.355025 1.452357 1.245106 1.373028 2.434798 3.306712 3.306886 2.496865 4.579328 4.579200 5.097126 3.748655 3.024133 0.000000 7.596420 7.597109 10.608430 10.607918 11.820826 2.792753 5.995083 5.453342 3.745671 7.303514 8.078443 8.078736 2.472697 9.440887 9.440634 10.052906 1.403503 2.836226 4.961546 0.000000 7.195538 7.196482 9.862938 9.862218 10.947247 4.627518 5.811150 4.331543 3.771699 6.840839 7.527400 7.527809 2.452629 8.743697 8.743339 9.292416 2.795226 1.409866 4.430484 2.442575 0.000000 7.950539 7.951398 10.821549 10.820891 11.993171 4.112445 6.485535 5.408405 4.266023 7.668983 8.397223 8.397591 2.849790 9.693511 9.693188 10.280552 2.429556 2.456690 5.237686 1.413504 1.413144 0.000000 4.415317 4.415572 7.247689 7.247531 8.300292 2.462353 2.276140 3.229113 1.025865 3.679324 4.552980 4.553093 2.091902 5.925900 5.925815 6.503688 2.585236 3.391404 2.044474 3.986627 4.544378 4.790356 0.000000 5.522631 5.523564 7.877394 7.876707 8.814352 4.982624 4.177992 2.249279 2.735975 4.952214 5.599414 5.599833 2.170338 6.713420 6.713065 7.206113 3.424940 1.092185 2.726128 3.928387 2.183313 3.449824 3.747577 0.000000 8.400073 8.400697 11.481020 11.480548 12.735497 2.902281 6.810794 6.481723 4.607496 8.163367 8.942292 8.942557 3.455471 10.326349 10.326118 10.952754 2.165519 3.929874 5.896399 1.093790 3.442174 2.188626 4.663318 5.021986 0.000000 7.759697 7.760732 10.243640 10.242819 11.274334 5.722274 6.534783 4.752365 4.656699 7.429959 8.055217 8.055670 3.438150 9.183069 9.182666 9.698176 3.889972 2.164079 5.100843 3.436190 1.094763 2.177934 5.508809 2.503419 4.352223 0.000000 8.974286 8.975187 11.840990 11.840279 13.031051 4.966514 7.578136 6.423606 5.360070 8.750080 9.461284 9.461671 3.943997 10.746112 10.745767 11.334143 3.420730 3.449791 6.316229 2.173772 2.185714 1.094211 5.864074 4.357937 2.519203 2.520966 0.000000 C13H5Cl6NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.8625999999999 AuxInfo=1/0/N:22,21,20,18,17,13,16,14,15,12,11,10,19,6,5,3,4,2,1,9,8,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:27ClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s7;s1s10;s2s10;s9;s3s12;s4s11;s5s14s15;s6s13;s13;s7s8s9;s17;s18;s20s21;s9;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3238906 0.0820684 0.0733612 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= 13861 NPrTT= 66901 LenC2= 10269 LenP2D= 30338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.09D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 248 248 248 248 248 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3462.21741503150 -3462.04020204481 0.177212986691 -3462.39404722388 -0.353845179075 -3462.26994289521 0.124104328675 -3462.49954018257 -0.229597287360 -3462.53007042404 -0.030530241473 -3462.53139285255 -0.001322428508 -3462.53178320633 -0.000390353783 -3462.53183350050 -0.000050294168 -3462.53183596024 -0.000002459745 -3462.53212662015 -0.000290659904 -3462.53212699359 -0.000000373447 -3462.53212647194 0.000000521649 -3462.53212739426 -0.000000922311 -3462.53212741853 -0.000000024273 -3462.53212742215 -0.000000003621 -3462.53212742229 -0.000000000143 -3462.53212742226 0.000000000031 -3462.53212742236 -0.000000000097 -3462.53212742 19 3.451542130408e+03 -1.331194913498e+04 3.839751973367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115287. IVT= 254236 IEndB= 254236 NGot= 939524096 MDV= 187267490 LenX= 187267490 LenY= 187189765 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762869704. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.15D-14 1.19D-09 XBig12= 5.95D+02 1.32D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.15D-14 1.19D-09 XBig12= 1.34D+02 2.39D+00. 81 vectors produced by pass 2 Test12= 2.15D-14 1.19D-09 XBig12= 1.17D+00 2.38D-01. 81 vectors produced by pass 3 Test12= 2.15D-14 1.19D-09 XBig12= 2.81D-03 5.76D-03. 79 vectors produced by pass 4 Test12= 2.15D-14 1.19D-09 XBig12= 1.76D-06 2.25D-04. 37 vectors produced by pass 5 Test12= 2.15D-14 1.19D-09 XBig12= 3.62D-10 2.01D-06. 3 vectors produced by pass 6 Test12= 2.15D-14 1.19D-09 XBig12= 7.36D-14 4.59D-08. 3 vectors produced by pass 7 Test12= 2.15D-14 1.19D-09 XBig12= 4.01D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 446 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.616 0.006 191.810 5.221 -0.011 153.857 526.577 0.007 362.928 33.956 -0.035 311.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2409S 2017-12-21T00:54:57.000+01:00 -100.73995 -100.73995 -100.73903 -100.73873 -100.73873 -100.73011 -18.84222 -18.78625 -14.07612 -10.08408 -10.02473 -10.01844 -10.01724 -10.01718 -10.01445 -10.01443 -9.99034 -9.98760 -9.93765 -9.92962 -9.92914 -9.92835 -9.21867 -9.21866 -9.21782 -9.21752 -9.21750 -9.20907 -7.04524 -7.04524 -7.04446 -7.04415 -7.04415 -7.03460 -7.03050 -7.03050 -7.02967 -7.02965 -7.02965 -7.02935 -7.02935 -7.02870 -7.02841 -7.02841 -7.02128 -7.02081 -1.05044 -0.97759 -0.91042 -0.88540 -0.84748 -0.83238 -0.82356 -0.80688 -0.79463 -0.78104 -0.77488 -0.72272 -0.69658 -0.69019 -0.68834 -0.63380 -0.59645 -0.58625 -0.57406 -0.55201 -0.53310 -0.51825 -0.50530 -0.47817 -0.46196 -0.44418 -0.43620 -0.43615 -0.43256 -0.43254 -0.41854 -0.41558 -0.40685 -0.40170 -0.39756 -0.38453 -0.37555 -0.36509 -0.35203 -0.34261 -0.33709 -0.31845 -0.31663 -0.31469 -0.31371 -0.31018 -0.30651 -0.30143 -0.29839 -0.29400 -0.29241 -0.28893 -0.27374 -0.26753 -0.24621 -0.24420 -0.24395 -0.22295 -0.10782 -0.09043 -0.08860 -0.07347 -0.06213 -0.05116 -0.04213 -0.03610 -0.02137 -0.00934 0.01532 0.03472 0.05564 0.07080 0.08172 0.10313 0.11845 0.12487 0.13050 0.14941 0.16433 0.17473 0.18360 0.19184 0.20677 0.21172 0.21184 0.22941 0.23178 0.23815 0.24427 0.24907 0.26411 0.27376 0.29882 0.30307 0.31289 0.31567 0.31721 0.31817 0.31914 0.32906 0.33440 0.33619 0.34380 0.34398 0.35431 0.35697 0.36391 0.37343 0.37383 0.37602 0.38580 0.39607 0.39911 0.41050 0.41285 0.41555 0.43711 0.44207 0.46287 0.46543 0.47670 0.48183 0.49148 0.49352 0.51313 0.51519 0.52089 0.55104 0.55940 0.56987 0.58131 0.58758 0.59078 0.59909 0.61531 0.61779 0.61959 0.64151 0.64636 0.65419 0.66313 0.66405 0.67247 0.68161 0.70002 0.70581 0.71136 0.71261 0.71601 0.73852 0.77205 0.77215 0.78520 0.79677 0.80346 0.83168 0.84543 0.86001 0.86466 0.88852 0.90570 0.91406 0.92653 0.93942 0.94611 0.96204 0.97300 0.99265 1.00305 1.00478 1.01163 1.06614 1.10165 1.12696 1.12838 1.15370 1.17938 1.20649 1.21720 1.23693 1.26890 1.33471 1.39851 1.46731 1.68471 1.72385 5.80485 5.81451 5.83515 5.83589 5.84417 5.85238 5.85673 5.86142 5.86879 5.87777 5.87950 5.88686 5.88763 5.89465 5.89741 5.90457 5.92982 5.98762 8.60566 8.79146 8.82316 8.85221 8.90565 8.94171 22.18382 22.26134 22.35424 22.49534 22.49717 22.51387 22.55180 22.60321 22.61506 22.62035 22.64459 22.74517 22.74886 31.46549 41.50784 41.51847 217.48490 217.69631 217.72801 217.76563 217.82630 217.85677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C H H H H H 0.061038 0.061041 0.062437 0.062438 0.068667 -0.055349 -0.329171 -0.214750 -0.438663 0.744894 -0.311296 -0.311336 0.603860 -0.085016 -0.085028 -0.117054 -0.359673 -0.315718 0.246290 -0.211917 -0.222644 -0.238206 0.349290 0.301101 0.258016 0.237147 0.239602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C 0.061038 0.061041 0.062437 0.062438 0.068667 -0.055349 -0.329171 -0.214750 -0.089373 0.744894 -0.311296 -0.311336 0.603860 -0.085016 -0.085028 -0.117054 -0.359673 -0.014617 0.246290 0.046100 0.014502 0.001396 0.00000 -1.16504606e+00 -8.89816459e-05 -1.20701645e-02 3.21616454e+02 5.62491407e-03 1.91809577e+02 5.22092757e+00 -1.06841102e-02 1.53857155e+02 -6.2372 -0.0027 0.0010 0.0024 3.3267 3.8377 10.3617 17.2133 29.0285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5760 17.1970 29.0283 55.4679 68.0087 70.6841 87.3833 87.8479 107.6053 158.3618 164.4812 197.0049 200.9572 203.7942 213.4741 231.7608 244.3492 271.1107 295.3616 316.4213 319.0582 326.8717 351.5602 359.8738 368.5621 421.2750 439.3695 477.4372 537.6473 572.8181 592.5234 609.2190 610.9547 655.1160 667.7797 668.4057 695.2272 709.9417 728.6683 738.4219 763.5414 788.2942 824.1879 841.2304 870.7957 881.9230 949.8707 954.6988 991.8049 1012.9397 1042.6231 1068.5876 1123.2346 1147.8975 1175.8438 1231.5660 1246.6286 1307.3293 1328.2949 1336.2969 1357.2252 1377.9599 1432.5016 1457.4674 1515.6614 1534.8688 1546.8892 1583.1435 1614.9451 1716.1988 3146.0299 3161.2624 3177.3217 3188.4430 3489.1207 10.4317 16.4423 15.0937 11.0245 28.0908 17.3535 5.7091 21.0192 19.9902 5.4277 12.0065 27.4838 30.7506 22.4760 34.7673 11.0112 13.0215 5.7083 13.1800 15.8296 14.7592 27.1524 17.7168 16.8013 9.8869 7.9078 3.3458 12.7177 3.6188 10.5229 12.0855 8.4782 12.9141 6.7555 6.7054 7.7274 12.1729 2.9107 11.0280 1.5471 1.2808 11.6584 12.8100 6.2269 1.3580 9.5703 1.3605 12.1006 1.3186 7.1378 2.0628 11.3842 2.0847 2.3708 1.0713 8.1188 1.7391 1.7692 12.0379 12.0119 7.7484 8.7254 2.5287 2.2052 2.6027 11.9986 9.3490 5.1903 6.4167 10.3367 1.0865 1.0918 1.0974 1.0969 1.0761 0.0004 0.0029 0.0075 0.0200 0.0765 0.0511 0.0257 0.0956 0.1364 0.0802 0.1914 0.6285 0.7317 0.5500 0.9335 0.3485 0.4581 0.2472 0.6774 0.9338 0.8852 1.7093 1.2901 1.2820 0.7913 0.8269 0.3805 1.7080 0.6163 2.0343 2.4999 1.8540 2.8401 1.7082 1.7617 2.0341 3.4666 0.8644 3.4499 0.4970 0.4400 4.2684 5.1269 2.5963 0.6067 4.3857 0.7232 6.4981 0.7642 4.3150 1.3212 7.6590 1.5496 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