Gaussian 09 GINC-KIMIK2132 CBGUSER 000051822 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.3933999999999 0 1 AuxInfo=1/0/N:17,14,15,9,13,6,10,11,16,7,8,12,2,3,5,1,4/E:(2,3)(7,8)(13,14)/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/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s3s7;s4s8;s9;s10;s11;s5s12s13;s14s15;s9;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11450.inp" -scrdir="/scratch/" chk=000051822.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 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 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 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 (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 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 12 13 13 14 14 15 15 17 8 10 11 12 16 7 8 9 10 11 12 13 18 14 15 16 16 19 17 20 17 21 22 1.7415 1.7309 1.731 1.7401 1.7307 1.4518 1.3949 1.3948 1.3967 1.3965 1.3948 1.3948 1.0878 1.3948 1.395 1.3948 1.3948 1.0872 1.3949 1.0872 1.3948 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 8 6 6 10 1 1 6 6 6 13 2 2 7 3 3 7 4 4 8 9 9 16 10 10 17 11 11 17 5 5 12 14 14 15 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 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 7 15 15 8 16 16 16 19 19 17 20 20 17 21 21 12 13 13 15 22 22 122.303 117.6975 119.9995 120.1174 120.1281 119.7545 119.3203 120.6769 120.0028 119.9936 121.1323 118.8741 122.1671 117.7089 120.124 122.1754 117.7031 120.1215 120.3984 119.6039 119.9977 120.0093 118.9681 121.0226 119.9987 120.9951 119.0062 119.9978 120.9906 119.0116 122.731 117.272 119.997 120.0035 119.9975 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 3 3 7 7 4 4 8 8 9 9 19 19 10 10 20 20 11 11 21 21 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 13 18 13 18 2 14 2 14 3 15 3 15 4 16 4 16 16 19 16 19 17 20 17 20 17 21 17 21 5 13 5 13 5 12 5 12 15 22 15 22 14 22 14 22 -90.042 89.9522 90.0001 -90.0057 0.027 -179.9569 179.984 0.0 179.9494 -0.0255 -0.0095 -179.9844 0.013 179.9951 -179.9812 0.0009 0.0103 -179.9864 -179.9955 0.0078 -0.0056 -179.9743 179.9782 0.0095 0.0095 -179.9877 179.9849 -0.0122 179.9734 0.0004 -0.0095 -179.9825 179.9952 -0.011 -0.0078 179.9859 0.0146 -179.9784 179.9835 -0.0095 -179.9934 0.0 0.0037 179.9971 0.0095 -179.9943 179.983 -0.0208 -0.0008 -179.997 -179.9947 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 41983 LenC2= 7369 LenP2D= 22821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01404 0.01897 0.01918 0.02136 0.02144 0.02147 0.02152 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.14647 0.16000 0.16000 0.16000 0.16010 0.16429 0.22168 0.22513 0.23506 0.24568 0.24989 0.24996 0.25000 0.25000 0.25000 0.25011 0.25190 0.25455 0.27863 0.31423 0.31959 0.32407 0.32507 0.35073 0.35137 0.35149 0.35184 0.35269 0.38154 0.42345 0.42473 0.42534 0.42681 0.46243 0.46331 0.46459 0.46480 0.46485 0.46488 0.46605 0.50128 RFO step: Lambda=-7.88851223D-06. 1 2 3 0.00132688 0.00000169 0.00000000 0.00000103 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41767 3.43723 3.43723 3.40595 3.41816 2.83174 2.67638 2.67485 2.68112 2.68112 2.67575 2.66028 2.06735 2.66125 2.66125 2.67226 2.66166 2.06582 2.66806 2.06599 2.66805 2.06599 2.06848 2.12266 2.09484 2.06568 2.12942 2.12941 2.02423 2.07519 2.09090 2.11710 2.11536 2.07745 2.09038 2.07733 2.06039 2.14546 2.07733 2.06038 2.14545 2.10567 2.10215 2.07537 2.08636 2.11045 2.08637 2.07436 2.09508 2.11374 2.07436 2.09507 2.11375 2.10771 2.06898 2.10649 2.10251 2.09033 2.09034 -1.57999 1.57910 1.56158 -1.56252 0.00002 -3.14157 -3.14155 0.00004 3.14159 0.00000 -0.00003 3.14157 0.01898 -3.12837 -3.13911 -0.00328 -0.01896 3.12836 3.13914 0.00326 -0.00009 3.14156 3.14150 -0.00003 0.00001 -3.14156 -3.14159 0.00002 3.13754 -0.00140 0.00166 -3.13728 -3.13754 0.00139 -0.00162 3.13731 0.00004 -3.14152 3.14157 0.00001 -3.14155 0.00001 0.00002 3.14157 0.00019 -3.13963 3.13910 -0.00072 -0.00020 3.13961 -3.13910 0.00071 -0.00038 0.00039 0.00039 -0.00101 -0.00017 -0.00104 -0.00008 -0.00010 -0.00024 -0.00024 -0.00040 0.00001 -0.00007 -0.00029 -0.00029 -0.00019 -0.00016 -0.00008 0.00001 -0.00009 0.00001 -0.00009 -0.00009 0.00017 -0.00020 0.00004 0.00015 0.00015 -0.00030 0.00008 -0.00018 0.00010 -0.00013 0.00014 -0.00002 0.00005 -0.00032 0.00027 0.00005 -0.00032 0.00027 -0.00008 0.00019 -0.00012 -0.00007 -0.00006 0.00013 -0.00005 0.00011 -0.00007 -0.00005 0.00011 -0.00007 0.00020 -0.00038 0.00018 -0.00015 0.00008 0.00008 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00004 0.00004 0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00116 0.00236 0.00236 0.00029 0.00141 -0.00103 -0.00027 -0.00020 -0.00030 -0.00029 -0.00039 -0.00012 -0.00005 -0.00043 -0.00044 -0.00050 -0.00030 -0.00017 -0.00006 -0.00025 -0.00005 -0.00025 -0.00004 -0.00029 0.00024 0.00005 0.00077 0.00077 -0.00153 -0.00043 0.00014 0.00029 -0.00010 -0.00023 0.00033 -0.00060 -0.00063 0.00123 -0.00060 -0.00062 0.00123 0.00045 0.00015 -0.00060 -0.00038 0.00044 -0.00006 -0.00041 0.00000 0.00042 -0.00041 0.00000 0.00041 -0.00033 -0.00041 0.00074 -0.00010 0.00005 0.00005 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00022 -0.00009 -0.00023 -0.00010 0.00022 0.00008 0.00023 0.00009 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00027 0.00012 0.00014 -0.00001 -0.00027 -0.00012 -0.00013 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00016 -0.00016 -0.00001 -0.00001 0.00016 0.00016 0.00001 0.00001 -0.00174 0.00025 0.00024 -0.00339 -0.00107 -0.00208 0.00010 0.00004 -0.00029 -0.00030 -0.00062 0.00022 -0.00016 -0.00033 -0.00033 -0.00004 -0.00010 -0.00010 0.00018 -0.00007 0.00019 -0.00007 -0.00020 0.00088 -0.00096 0.00008 0.00031 0.00031 -0.00060 0.00070 -0.00097 0.00027 -0.00033 0.00080 -0.00047 0.00047 -0.00096 0.00049 0.00046 -0.00095 0.00049 -0.00060 0.00089 -0.00029 -0.00004 -0.00069 0.00073 0.00006 0.00062 -0.00069 0.00006 0.00063 -0.00069 0.00101 -0.00132 0.00030 -0.00051 0.00026 0.00025 0.00084 -0.00088 0.00088 -0.00083 0.00011 0.00001 0.00007 -0.00004 0.00001 -0.00004 0.00005 0.00001 -0.00176 -0.00203 -0.00014 -0.00040 0.00178 0.00205 0.00015 0.00043 0.00001 -0.00010 0.00012 0.00000 -0.00003 -0.00006 0.00002 -0.00002 -0.00049 0.00002 -0.00023 0.00028 0.00045 -0.00002 0.00018 -0.00029 -0.00003 -0.00009 0.00009 0.00002 -0.00007 -0.00001 -0.00004 0.00003 0.00087 0.00038 0.00036 -0.00012 -0.00085 -0.00036 -0.00037 0.00011 -0.00058 0.00261 0.00261 -0.00311 0.00034 -0.00311 -0.00017 -0.00016 -0.00059 -0.00059 -0.00102 0.00010 -0.00021 -0.00076 -0.00077 -0.00054 -0.00040 -0.00028 0.00012 -0.00031 0.00013 -0.00032 -0.00023 0.00058 -0.00072 0.00013 0.00108 0.00108 -0.00213 0.00027 -0.00082 0.00055 -0.00043 0.00057 -0.00013 -0.00013 -0.00159 0.00172 -0.00014 -0.00157 0.00172 -0.00015 0.00104 -0.00088 -0.00042 -0.00025 0.00067 -0.00035 0.00062 -0.00027 -0.00035 0.00063 -0.00028 0.00068 -0.00173 0.00105 -0.00060 0.00031 0.00030 0.00082 -0.00086 0.00086 -0.00082 0.00008 0.00000 0.00005 -0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00198 -0.00211 -0.00037 -0.00050 0.00200 0.00213 0.00039 0.00052 0.00001 -0.00007 0.00009 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00022 0.00014 -0.00009 0.00026 0.00018 -0.00014 0.00005 -0.00027 -0.00001 -0.00007 0.00007 0.00001 -0.00006 -0.00001 -0.00003 0.00002 0.00071 0.00022 0.00035 -0.00014 -0.00069 -0.00020 -0.00037 0.00012 3.41709 3.43985 3.43984 3.40284 3.41850 2.82863 2.67621 2.67469 2.68053 2.68053 2.67473 2.66038 2.06714 2.66049 2.66049 2.67173 2.66126 2.06555 2.66818 2.06568 2.66818 2.06568 2.06825 2.12324 2.09413 2.06582 2.13050 2.13049 2.02210 2.07546 2.09008 2.11765 2.11493 2.07801 2.09024 2.07720 2.05880 2.14718 2.07719 2.05881 2.14717 2.10552 2.10318 2.07449 2.08594 2.11020 2.08704 2.07400 2.09570 2.11348 2.07401 2.09570 2.11347 2.10839 2.06726 2.10754 2.10190 2.09064 2.09064 -1.57917 1.57824 1.56244 -1.56334 0.00010 -3.14157 -3.14151 0.00001 3.14159 -0.00002 0.00001 3.14158 0.01700 -3.13049 -3.13948 -0.00378 -0.01696 3.13049 3.13952 0.00378 -0.00008 3.14149 3.14159 -0.00002 -0.00001 3.14158 -3.14158 0.00000 3.13732 -0.00126 0.00157 -3.13702 -3.13736 0.00125 -0.00157 3.13705 0.00002 -3.14159 -3.14155 0.00002 3.14157 0.00000 -0.00002 3.14159 0.00089 -3.13941 3.13944 -0.00086 -0.00089 3.13941 -3.13947 0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001043 0.000194 0.005917 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.875110e-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 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 12 13 13 14 14 15 15 17 8 10 11 12 16 7 8 9 10 11 12 13 18 14 15 16 16 19 17 20 17 21 22 1.8086 1.8189 1.8189 1.8024 1.8088 1.4985 1.4163 1.4155 1.4188 1.4188 1.4159 1.4078 1.094 1.4083 1.4083 1.4141 1.4085 1.0932 1.4119 1.0933 1.4119 1.0933 1.0946 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.001|-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 = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 8 6 6 10 1 1 6 6 6 13 2 2 7 3 3 7 4 4 8 9 9 16 10 10 17 11 11 17 5 5 12 14 14 15 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 8 9 9 10 11 11 6 12 12 13 18 18 7 14 14 7 15 15 8 16 16 16 19 19 17 20 20 17 21 21 12 13 13 15 22 22 121.6193 120.0257 118.355 122.0068 122.0062 115.98 118.8994 119.7997 121.3009 121.2013 119.0289 119.7698 119.0223 118.0514 122.9255 119.0225 118.0513 122.9255 120.6461 120.4441 118.9098 119.5397 120.9198 119.5405 118.8519 120.0393 121.1087 118.8521 120.0389 121.1088 120.7628 118.544 120.6933 120.4648 119.7672 119.7679 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 3 3 7 7 4 4 8 8 9 9 19 19 10 10 20 20 11 11 21 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 13 18 13 18 2 14 2 14 3 15 3 15 4 16 4 16 16 19 16 19 17 20 17 20 17 21 17 21 5 13 5 13 5 12 5 12 15 22 15 22 14 22 14 -90.5267 90.4755 89.472 -89.5258 0.0009 -179.9989 -179.9978 0.0024 179.9996 -0.0002 -0.0016 179.9986 1.0875 -179.2427 -179.8579 -0.188 -1.0862 179.2416 179.8592 0.1869 -0.0052 179.9984 179.9946 -0.0019 0.0003 180.0016 -179.9999 0.0014 179.7678 -0.0802 0.095 -179.7531 -179.768 0.0794 -0.0928 179.7546 0.0021 -179.996 -180.0015 0.0005 180.0022 0.0003 0.0009 179.999 0.0106 -179.8876 179.8569 -0.0413 -0.0117 179.8866 -179.8574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.3933999999999 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0.93088 0.76617 0.93419 0.09549 0.22359 0.12613 1.17435 0.81378 0.74313 0.69776 0.92819 0.83203 0.84133 0.07897 -0.02413 0.25639 1.17435 0.81378 0.74311 0.69793 0.92805 0.83221 0.84130 0.07900 -0.02424 0.25639 1.17430 0.81385 0.73631 0.64923 0.89078 0.87061 0.85107 -0.06874 0.23686 -0.09849 1.17434 0.81404 0.75338 0.50536 0.92345 0.77561 0.93599 -0.00452 0.22112 0.11765 1.17434 0.81404 0.75296 0.50125 0.90758 0.95117 0.77675 -0.00544 0.13503 0.22259 1.17434 0.81404 0.75297 0.50126 0.90749 0.95123 0.77672 -0.00549 0.13528 0.22256 1.17433 0.81389 0.74261 0.66005 0.80916 0.85201 0.94628 -0.04272 0.24236 -0.02106 1.17438 0.81413 0.75713 0.52246 0.95095 0.91602 0.75715 0.14118 -0.05404 0.23273 0.51590 0.21995 0.51402 0.22090 0.51487 0.22363 0.51491 0.22356 0.51785 0.23733 3.2377 0.0033 -1.9386 3.7737 -121.6292 -132.8470 -128.7970 -0.0106 3.3858 -0.0103 6.1285 -5.0892 -1.0393 -0.0106 3.3858 -0.0103 215.0602 0.1080 -73.7172 48.7276 0.0322 -19.7471 26.9412 0.0919 -16.4239 0.0430 -4996.1356 -1454.2761 -1156.8162 -0.3847 96.9107 -0.3674 0.0218 93.2787 -0.3656 -1089.6397 -1097.4456 -464.3591 0.0376 23.8417 -0.1452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:17,14,15,9,13,6,10,11,16,7,8,12,2,3,5,1,4/E:(2,3)(7,8)(13,14)/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/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s3s7;s4s8;s9;s10;s11;s5s12s13;s14s15;s9;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.124069 0.000000 4.122439 5.588824 0.000000 3.233514 5.929911 5.928594 0.000000 5.595754 6.631108 6.631059 3.252527 0.000000 2.784319 3.112053 3.112041 4.129109 4.644033 0.000000 3.091234 2.797384 2.797385 5.342566 6.142197 1.498494 0.000000 1.808553 3.703230 3.702414 2.802691 4.116866 1.416277 2.544923 0.000000 4.096322 3.693182 3.694023 4.626735 4.088927 1.415470 2.524234 2.431787 0.000000 3.696201 1.818905 4.093394 6.124675 6.998100 2.551888 1.418786 3.447706 3.417085 0.000000 3.695405 4.093394 1.818903 6.124116 6.998077 2.551879 1.418785 3.447320 3.417480 2.406135 0.000000 2.796615 4.656342 4.655661 1.802350 2.808571 2.468693 3.848213 1.415945 2.824386 4.727386 4.727090 0.000000 4.626247 4.641323 4.641991 4.114041 2.773155 2.459657 3.825738 2.817710 1.407761 4.696504 4.696790 2.452932 0.000000 4.659348 2.775037 4.625995 7.393453 8.391590 3.858395 2.483597 4.731899 4.691192 1.408274 2.807316 6.069545 6.029136 0.000000 4.658718 4.625995 2.775033 7.392989 8.391570 3.858388 2.483596 4.731618 4.691478 2.807314 1.408274 6.069314 6.029357 2.451143 0.000000 4.107435 5.048970 5.048959 2.798392 1.808810 2.835503 4.333882 2.437319 2.433271 5.226112 5.226105 1.414101 1.408492 6.608315 6.608308 0.000000 5.065701 4.092521 4.092515 7.946478 9.002424 4.359540 2.861116 5.250483 5.205854 2.428072 2.428070 6.633310 6.589137 1.411876 1.411871 7.194582 0.000000 4.952885 3.847920 3.849366 5.720731 4.942903 2.168690 2.717618 3.422256 1.093995 3.438500 3.439204 3.918381 2.169786 4.532132 4.532664 3.424723 4.983145 0.000000 5.719404 5.376569 5.377572 4.965658 2.883228 3.452710 4.704573 3.910855 2.181371 5.508956 5.509381 3.438220 1.093185 6.792582 6.792925 2.167304 7.345201 2.512696 0.000000 5.385557 2.887097 5.719226 8.086950 9.098812 4.724075 3.464572 5.533561 5.493715 2.172544 3.900473 6.824631 6.783929 1.093275 3.447504 7.356379 2.187156 5.301668 7.508663 0.000000 5.384589 5.719227 2.887086 8.086195 9.098776 4.724063 3.464569 5.533133 5.494147 3.900473 2.172541 6.824265 6.784276 3.447508 1.093277 7.356366 2.187155 5.302474 7.509211 4.361249 0.000000 6.011515 4.948979 4.948980 8.983357 10.096855 5.454131 3.955706 6.321402 6.274376 3.422101 3.422105 7.713155 7.665772 2.173951 2.173955 8.289118 1.094592 5.987282 8.394449 2.520209 2.520221 0.000000 0.4562908 0.1862906 0.1768133 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= 212 212 212 212 212 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 41983 LenC2= 7314 LenP2D= 22541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.87D-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= 211 212 212 212 212 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.19275839828 -2759.21844693878 -0.025688540509 -2759.43718229609 -0.218735357308 -2759.43135145452 0.005830841568 -2759.48204023001 -0.050688775483 -2759.49819159153 -0.016151361520 -2759.49874116581 -0.000549574278 -2759.49882258566 -0.000081419854 -2759.49882958674 -0.000007001085 -2759.49912843589 -0.000298849151 -2759.49912878709 -0.000000351200 -2759.49912850820 0.000000278895 -2759.49912917415 -0.000000665947 -2759.49912917820 -0.000000004057 -2759.49912917883 -0.000000000627 -2759.49912917892 -0.000000000094 -2759.49912917892 0.000000000008 -2759.49912918 17 2.751982736340e+03 -1.012278819974e+04 2.816632495736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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. 1.27380244e+00 1.29292903e-03 -7.62707466e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.011761352 -0.000057557 0.027431724 -0.021111615 0.031930318 -0.001375883 -0.021124769 -0.031885252 -0.001497467 -0.018600855 -0.000054911 0.024723822 -0.036927836 -0.000004086 -0.002695599 -0.004409946 -0.000005869 -0.006856550 -0.004891298 0.000177494 0.004378142 -0.003738336 0.000035660 -0.014168829 -0.007578504 0.000005391 -0.008483100 0.025449606 -0.019842853 0.001555829 0.025690634 0.019652061 0.001648434 -0.000762802 -0.000009472 -0.003428397 0.003631313 0.000044057 -0.011429389 0.011476649 0.010212248 0.000673645 0.011304103 -0.010151125 0.000602092 0.019675643 0.000033228 -0.008301013 0.004682426 -0.000030894 0.000485520 0.004630699 0.000010446 -0.001248292 -0.004916293 0.000004949 -0.002636313 0.000137961 0.005622717 0.000053178 0.000171768 -0.005680885 0.000041269 0.005450101 -0.000005665 0.000527177 0.036927836 0.012277020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2759.51872138338 -2759.51879114615 -0.000069762771 -2759.51877743835 0.000013707808 -2759.51880833059 -0.000030892246 -2759.51880889019 -0.000000559596 -2759.51880906524 -0.000000175050 -2759.51880906933 -0.000000004096 -2759.51880907016 -0.000000000825 -2759.51880907036 -0.000000000201 -2759.51880907034 0.000000000025 -2759.51880907 10 2.750712214988e+03 -1.004113642370e+04 2.776605213571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724010 -100.722981 -100.722670 -100.720399 -100.720396 -9.999290 -9.998041 -9.996371 -9.992997 -9.992986 -9.963811 -9.960556 -9.943486 -9.943431 -9.942355 -9.941204 -9.941178 -9.202811 -9.201842 -9.201563 -9.199363 -9.199348 -7.029299 -7.028066 -7.027775 -7.025248 -7.025245 -7.014730 -7.013860 -7.013806 -7.013521 -7.013031 -7.012826 -7.011458 -7.011455 -7.010827 -7.010824 -0.862007 -0.844209 -0.811429 -0.806858 -0.792127 -0.772421 -0.767333 -0.727142 -0.689873 -0.685567 -0.676694 -0.595264 -0.575858 -0.565220 -0.555999 -0.499693 -0.472911 -0.468054 -0.459661 -0.437602 -0.425557 -0.412962 -0.412148 -0.407562 -0.393165 -0.382471 -0.374311 -0.358137 -0.352821 -0.348816 -0.333368 -0.325567 -0.311639 -0.299531 -0.295178 -0.292570 -0.288231 -0.287311 -0.280679 -0.268723 -0.248728 -0.239646 -0.237906 -0.237152 -0.076634 -0.074480 -0.073486 -0.072290 -0.066346 -0.048786 -0.006935 -0.005900 0.006996 0.059865 0.062832 0.096826 0.110802 0.119440 0.122506 0.130503 0.153907 0.175410 0.185597 0.189425 0.198041 0.224830 0.226437 0.239916 0.248422 0.253728 0.258934 0.291783 0.295549 0.306477 0.307790 0.321062 0.328150 0.332012 0.340749 0.342330 0.343811 0.354795 0.356602 0.357780 0.364699 0.373248 0.381975 0.392099 0.400085 0.405725 0.409255 0.411051 0.427011 0.444183 0.453004 0.458299 0.487596 0.498891 0.501445 0.511550 0.516232 0.541558 0.549770 0.573860 0.582812 0.584590 0.593537 0.613743 0.645111 0.645630 0.662813 0.680383 0.691341 0.693766 0.703851 0.721851 0.731466 0.735111 0.743178 0.749184 0.763003 0.769779 0.797203 0.833755 0.862438 0.872848 0.889206 0.905481 0.920467 0.931546 0.937597 0.976825 0.992203 1.028452 1.032797 1.044750 1.130281 1.141680 1.159245 1.170330 1.188120 1.209155 1.236845 1.246906 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-1.59231 2.41151 -0.00825 0.00001 0.00001 0.00711 0.00002 0.02182 -0.07216 0.00042 0.00792 0.00382 -0.06136 0.03755 0.00000 -0.05683 0.06650 0.01312 -0.20659 -0.00021 0.02918 -0.00913 -0.06083 0.08169 -0.09507 0.02615 0.00009 0.06429 0.00000 0.00575 -0.01206 0.11056 -0.01565 -0.01694 0.00148 -0.04624 -0.00004 0.00517 -0.00258 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 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97506 1.00944 1.09533 0.92452 1.80008 1.80233 1.78473 0.22720 0.22744 0.22861 0.89308 0.91673 0.69522 0.86956 0.95387 0.60842 0.74384 1.22401 0.97486 1.00985 1.09118 0.93102 1.79875 1.78629 1.80228 0.22741 0.22854 0.22759 0.87463 0.71453 0.91440 0.86744 0.64381 0.96354 0.74384 1.22401 0.97486 1.00985 1.09118 0.93102 1.79874 1.78630 1.80227 0.22741 0.22854 0.22759 0.87453 0.71471 0.91433 0.86729 0.64405 0.96344 0.74385 1.22399 0.97506 1.00952 1.09724 0.91634 1.79565 1.80245 1.78897 0.22761 0.22758 0.22822 0.83626 0.91681 0.75014 0.78774 0.96023 0.67611 0.74384 1.22400 0.97487 1.00991 1.09393 0.92108 1.78146 1.80246 1.80332 0.22891 0.22769 0.22700 0.65319 0.91576 0.93390 0.54663 0.96752 0.93737 1.17432 0.81386 0.74935 0.41060 0.89164 0.80652 0.90808 -0.16527 0.22983 -0.24228 1.17431 0.81382 0.74836 0.39826 0.90164 0.89175 0.81637 -0.11795 -0.32063 0.22335 1.17445 0.81378 0.73614 0.74691 0.90030 0.84358 0.79941 -0.02583 0.24449 0.02312 1.17439 0.81400 0.75545 0.54403 0.92288 0.76101 0.92721 0.09044 0.22606 0.12679 1.17450 0.81379 0.74383 0.72971 0.90899 0.79361 0.82722 0.04346 -0.01611 0.25416 1.17450 0.81379 0.74383 0.72971 0.90892 0.79372 0.82717 0.04343 -0.01615 0.25419 1.17440 0.81391 0.73419 0.68220 0.87138 0.85838 0.82955 -0.06876 0.24000 -0.09113 1.17437 0.81408 0.75425 0.51357 0.91336 0.77475 0.93200 0.00276 0.22486 0.11535 1.17437 0.81408 0.75357 0.51662 0.89667 0.94726 0.77491 0.00629 0.12409 0.22577 1.17437 0.81408 0.75357 0.51662 0.89666 0.94729 0.77490 0.00622 0.12423 0.22570 1.17446 0.81393 0.74172 0.68946 0.77495 0.83853 0.93116 -0.03014 0.24321 -0.05712 1.17442 0.81416 0.75740 0.53897 0.94573 0.90465 0.75231 0.14164 -0.05587 0.23517 0.51223 0.22909 0.50971 0.22549 0.51012 0.22610 0.51012 0.22610 0.51327 0.24345 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.020547 -0.023963 -0.023959 0.036232 0.007159 0.423334 0.470718 -0.256344 -0.342272 -0.273154 -0.273112 -0.044118 -0.219359 -0.233647 -0.233637 -0.120161 -0.208597 0.258683 0.264800 0.263783 0.263783 0.243285 0.00000 1.48652221e+00 1.65488980e-03 -8.44872924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7784 0.0042 -2.1475 4.3460 -120.3950 -134.4835 -129.2937 -0.0120 3.9628 -0.0130 7.6624 -6.4261 -1.2363 -0.0120 3.9628 -0.0130 238.8128 0.1156 -77.2824 51.8858 0.0305 -19.5615 27.4379 0.1029 -16.9043 0.0507 -5248.2809 -1514.5614 -1193.0098 0.0152 102.2812 0.0791 0.1291 97.9379 -0.2801 -1143.0877 -1151.1455 -482.3420 0.0749 25.8710 -0.0168 0 -2759.5188091 8.511E-9 3.583E-4 5.6968149,-4.7776443,-0.9191707,-0.008913,2.9462641,-0.00966 C01 [X(C12H5Cl5)] 1.4865222 0.0016549 -0.8448729 @ -0.000220986 0.000002214 -0.000314821 -0.000091549 0.000393532 -0.000023119 -0.000092088 -0.000391394 -0.000024901 0.000668250 0.000003197 -0.000755942 0.000187655 0.000001454 -0.000139969 0.000796365 0.000004573 0.000402775 -0.001178633 -0.000002426 -0.000376769 -0.000155487 -0.000003441 0.000056492 0.000337632 -0.000000851 -0.000032435 0.000467147 -0.001007678 0.000060740 0.000467613 0.001005935 0.000064230 -0.000455638 -0.000003775 0.000790058 -0.000465176 0.000000010 -0.000044777 -0.000407766 0.000356497 -0.000045180 -0.000410834 -0.000360669 -0.000043974 0.000313997 -0.000001811 0.000325860 0.000251099 0.000003888 0.000055295 -0.000107542 -0.000000215 0.000015234 0.000115397 0.000000439 0.000040977 0.000033242 -0.000118799 0.000000145 0.000033270 0.000120014 0.000000466 -0.000085967 -0.000000694 -0.000010386 321.3933999999999 AuxInfo=1/0/N:17,14,15,9,13,6,10,11,16,7,8,12,2,3,5,1,4/E:(2,3)(7,8)(13,14)/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/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s3s7;s4s8;s9;s10;s11;s5s12s13;s14s15;s9;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000051822 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 321.3933999999999 0 1 AuxInfo=1/0/N:17,14,15,9,13,6,10,11,16,7,8,12,2,3,5,1,4/E:(2,3)(7,8)(13,14)/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/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s3s7;s4s8;s9;s10;s11;s5s12s13;s14s15;s9;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14678.inp" -scrdir="/scratch/" chk=000051822-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 000051822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 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 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 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 (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| 0.001205 0.000360 0.004115 0.001422 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.003214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1754.3001655057 220 488 220 81 81 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 22 22 22 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 0 321.3933999999999 AuxInfo=1/0/N:17,14,15,9,13,6,10,11,16,7,8,12,2,3,5,1,4/E:(2,3)(7,8)(13,14)/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/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s3s7;s4s8;s9;s10;s11;s5s12s13;s14s15;s9;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.124069 0.000000 4.122439 5.588824 0.000000 3.233514 5.929911 5.928594 0.000000 5.595755 6.631108 6.631059 3.252527 0.000000 2.784320 3.112053 3.112040 4.129110 4.644033 0.000000 3.091234 2.797384 2.797385 5.342567 6.142197 1.498494 0.000000 1.808554 3.703230 3.702414 2.802691 4.116866 1.416277 2.544923 0.000000 4.096323 3.693182 3.694024 4.626736 4.088927 1.415470 2.524234 2.431787 0.000000 3.696201 1.818905 4.093394 6.124675 6.998099 2.551887 1.418786 3.447705 3.417086 0.000000 3.695404 4.093393 1.818903 6.124116 6.998077 2.551878 1.418785 3.447319 3.417480 2.406134 0.000000 2.796616 4.656342 4.655661 1.802351 2.808571 2.468694 3.848213 1.415945 2.824386 4.727385 4.727089 0.000000 4.626247 4.641323 4.641992 4.114041 2.773155 2.459657 3.825738 2.817710 1.407761 4.696504 4.696790 2.452932 0.000000 4.659349 2.775037 4.625994 7.393453 8.391590 3.858394 2.483597 4.731899 4.691192 1.408275 2.807316 6.069545 6.029136 0.000000 4.658717 4.625994 2.775033 7.392989 8.391569 3.858387 2.483595 4.731617 4.691478 2.807314 1.408274 6.069314 6.029357 2.451142 0.000000 4.107435 5.048970 5.048959 2.798392 1.808811 2.835503 4.333882 2.437319 2.433271 5.226112 5.226105 1.414100 1.408492 6.608315 6.608307 0.000000 5.065701 4.092521 4.092514 7.946477 9.002424 4.359539 2.861115 5.250482 5.205854 2.428072 2.428070 6.633310 6.589137 1.411875 1.411870 7.194581 0.000000 4.952886 3.847920 3.849366 5.720731 4.942903 2.168689 2.717617 3.422255 1.093995 3.438500 3.439204 3.918380 2.169786 4.532132 4.532664 3.424723 4.983144 0.000000 5.719404 5.376569 5.377572 4.965658 2.883228 3.452709 4.704573 3.910855 2.181371 5.508956 5.509381 3.438219 1.093185 6.792582 6.792925 2.167304 7.345201 2.512696 0.000000 5.385557 2.887097 5.719225 8.086949 9.098811 4.724074 3.464571 5.533560 5.493715 2.172544 3.900473 6.824631 6.783929 1.093275 3.447504 7.356378 2.187156 5.301667 7.508663 0.000000 5.384588 5.719227 2.887085 8.086195 9.098776 4.724062 3.464569 5.533132 5.494147 3.900473 2.172541 6.824264 6.784276 3.447507 1.093277 7.356365 2.187155 5.302473 7.509211 4.361249 0.000000 6.011514 4.948979 4.948979 8.983357 10.096855 5.454130 3.955705 6.321401 6.274376 3.422101 3.422104 7.713155 7.665772 2.173950 2.173955 8.289118 1.094592 5.987282 8.394449 2.520209 2.520221 0.000000 C12H5Cl5 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 0 321.3933999999999 AuxInfo=1/0/N:17,14,15,9,13,6,10,11,16,7,8,12,2,3,5,1,4/E:(2,3)(7,8)(13,14)/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/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s3s7;s4s8;s9;s10;s11;s5s12s13;s14s15;s9;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4562908 0.1862906 0.1768133 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 41983 LenC2= 7314 LenP2D= 22541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.87D-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= 211 212 212 212 212 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.26071342979 -2759.26738396438 -0.006670534589 -2759.45270780012 -0.185323835746 -2759.44771428963 0.004993510487 -2759.49723682859 -0.049522538957 -2759.51785920900 -0.020622380404 -2759.51842040287 -0.000561193874 -2759.51848001343 -0.000059610562 -2759.51849964704 -0.000019633607 -2759.51879737904 -0.000297732004 -2759.51879734511 0.000000033933 -2759.51879750169 -0.000000156579 -2759.51879806953 -0.000000567841 -2759.51879809269 -0.000000023162 -2759.51879809385 -0.000000001161 -2759.51879809408 -0.000000000230 -2759.51879809419 -0.000000000110 -2759.51879809 17 2.750712205553e+03 -1.004113624863e+04 2.776605079477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063811. IVT= 166786 IEndB= 166786 NGot= 939524096 MDV= 643857106 LenX= 643857106 LenY= 643808265 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904016. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.63D-14 1.45D-09 XBig12= 4.42D+02 7.56D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 6.28D+01 1.10D+00. 66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 4.90D-01 1.15D-01. 66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 1.10D-03 3.40D-03. 65 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 6.74D-07 9.18D-05. 23 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 9.25D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 1.18D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.478 -0.017 142.410 9.245 -0.026 138.768 419.777 -0.029 273.560 18.015 -0.083 274.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1424.600S 2017-05-18T22:53:55.000+02:00 -100.72401 -100.72298 -100.72267 -100.72040 -100.72040 -9.99929 -9.99804 -9.99637 -9.99300 -9.99299 -9.96381 -9.96056 -9.94349 -9.94343 -9.94236 -9.94121 -9.94118 -9.20281 -9.20184 -9.20156 -9.19936 -9.19935 -7.02930 -7.02806 -7.02778 -7.02525 -7.02525 -7.01473 -7.01386 -7.01381 -7.01352 -7.01303 -7.01283 -7.01146 -7.01146 -7.01083 -7.01083 -0.86201 -0.84421 -0.81143 -0.80686 -0.79213 -0.77242 -0.76733 -0.72714 -0.68987 -0.68557 -0.67670 -0.59527 -0.57586 -0.56522 -0.55600 -0.49969 -0.47291 -0.46805 -0.45966 -0.43760 -0.42556 -0.41296 -0.41215 -0.40756 -0.39317 -0.38247 -0.37431 -0.35814 -0.35282 -0.34882 -0.33337 -0.32557 -0.31164 -0.29953 -0.29518 -0.29257 -0.28823 -0.28731 -0.28068 -0.26872 -0.24873 -0.23965 -0.23791 -0.23715 -0.07663 -0.07448 -0.07349 -0.07229 -0.06635 -0.04879 -0.00694 -0.00590 0.00700 0.05986 0.06283 0.09682 0.11080 0.11944 0.12250 0.13050 0.15391 0.17541 0.18559 0.18942 0.19805 0.22483 0.22644 0.23990 0.24841 0.25369 0.25892 0.29178 0.29555 0.30648 0.30780 0.32106 0.32814 0.33201 0.34075 0.34233 0.34381 0.35480 0.35660 0.35778 0.36470 0.37326 0.38197 0.39210 0.40009 0.40572 0.40925 0.41105 0.42702 0.44418 0.45301 0.45829 0.48760 0.49889 0.50145 0.51155 0.51623 0.54156 0.54977 0.57386 0.58281 0.58459 0.59354 0.61375 0.64512 0.64562 0.66281 0.68039 0.69134 0.69377 0.70384 0.72184 0.73146 0.73511 0.74318 0.74918 0.76300 0.76978 0.79720 0.83375 0.86244 0.87283 0.88921 0.90548 0.92046 0.93154 0.93760 0.97681 0.99220 1.02845 1.03280 1.04474 1.13028 1.14168 1.15924 1.17033 1.18811 1.20915 1.23685 1.24692 1.40581 1.41901 5.83078 5.83807 5.86759 5.86910 5.87107 5.88317 5.88725 5.88879 5.89596 5.90157 5.90173 5.90774 5.91726 5.93035 5.98072 8.69171 8.78705 8.85359 8.86170 8.93653 22.19816 22.39489 22.51745 22.53200 22.53560 22.56306 22.61984 22.63064 22.65149 22.65852 22.75081 22.76307 217.58219 217.69088 217.76468 217.77275 217.85204 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.020563 -0.023950 -0.023946 0.036234 0.007126 0.423261 0.470664 -0.256341 -0.342199 -0.273166 -0.273125 -0.044141 -0.219397 -0.233626 -0.233616 -0.120078 -0.208580 0.258675 0.264808 0.263777 0.263777 0.243282 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.020563 -0.023950 -0.023946 0.036234 0.007126 0.423261 0.470664 -0.256341 -0.083525 -0.273166 -0.273125 -0.044141 0.045411 0.030151 0.030161 -0.120078 0.034702 0.00000 1.51036658e+00 1.57187205e-03 -8.01616259e-01 2.37477615e+02 -1.65897574e-02 1.42410443e+02 9.24490720e+00 -2.60412225e-02 1.38767670e+02 -3.6392 0.0007 0.0015 0.0033 5.5437 7.7109 15.4976 37.2644 54.5323 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 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 15.4830 37.2536 54.5293 78.1369 92.5191 127.4529 145.8796 193.5326 196.0276 204.8099 238.7071 252.9533 285.5004 305.2299 328.7509 382.4817 387.0949 430.1375 457.9656 468.8963 514.0455 523.6079 529.2301 570.3700 600.3955 680.6038 724.3154 730.2819 746.5518 746.6674 782.2487 805.5352 818.1762 897.4048 951.0358 973.1106 992.4247 1048.4375 1068.8817 1101.4184 1153.9202 1154.3513 1162.4678 1192.2490 1274.8334 1339.1488 1350.3265 1353.0576 1411.6294 1413.4194 1461.4739 1547.0679 1558.3786 1581.8462 1597.6926 3151.5182 3158.1074 3172.7572 3179.7992 3183.4368 15.5702 17.5356 7.3184 30.4167 20.3034 8.0896 22.7540 4.6582 25.9177 31.8952 7.4141 16.6391 7.6451 7.0839 28.0632 7.2907 13.7290 5.4304 7.1488 10.7647 4.9357 5.3255 8.1859 4.2811 5.5024 7.7750 5.3071 7.6282 7.3535 4.1336 1.6082 7.5470 1.3926 1.3613 1.3538 1.3317 8.7416 5.0141 3.8046 2.7021 1.4441 1.4796 2.2253 1.3884 2.3995 5.4148 9.9685 6.4705 2.5420 2.2089 4.1773 8.3199 6.8514 7.5180 8.5576 1.0876 1.0891 1.0931 1.0974 1.0996 0.0022 0.0143 0.0128 0.1094 0.1024 0.0774 0.2853 0.1028 0.5868 0.7883 0.2489 0.6273 0.3672 0.3888 1.7870 0.6284 1.2121 0.5920 0.8834 1.3945 0.7684 0.8603 1.3508 0.8206 1.1686 2.1220 1.6405 2.3969 2.4147 1.3578 0.5798 2.8853 0.5492 0.6459 0.7214 0.7430 5.0727 3.2473 2.5610 1.9313 1.1329 1.1617 1.7717 1.1627 2.2976 5.7212 10.7092 6.9794 2.9845 2.6000 5.2568 11.7324 9.8034 11.0835 12.8703 6.3644 6.3999 6.4829 6.5377 6.5658 0.1538 0.0884 1.2670 0.0061 0.0879 1.2727 0.4028 0.0008 0.1926 0.0675 2.1177 0.4639 2.2544 0.0000 0.2989 4.0533 12.6477 1.9107 1.7090 9.8671 0.3656 0.0130 6.9924 4.6423 4.9788 8.6416 29.8661 24.4743 67.9308 38.4795 43.3350 37.1890 21.6705 0.0004 0.2692 0.5949 2.1820 4.1210 14.6875 6.0201 4.8795 9.3208 43.1002 13.9188 6.7049 25.2201 6.5016 28.5782 86.4308 68.1612 10.0826 4.0117 47.4165 28.7406 4.3077 4.9470 1.9406 0.5936 1.1204 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