Gaussian 09 GINC-KIMIK2029 CBGUSER 000055115 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 337.39279999999985 0 1 AuxInfo=1/0/N:17,18,11,7,12,14,15,8,16,13,9,10,1,3,4,5,2,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s3s10;s4s11;s5s13s15;s12;s14s17;s11;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23020.inp" -scrdir="/scratch/" chk=000055115.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000055115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 7 7 7 8 8 9 10 11 11 12 13 14 15 17 17 18 12 13 14 15 16 9 10 8 9 11 10 12 13 14 15 19 17 16 18 16 18 20 21 1.7025 1.7222 1.713 1.7339 1.7417 1.362 1.3622 1.4257 1.3915 1.4071 1.3914 1.4071 1.3939 1.3938 1.4014 1.085 1.4014 1.3978 1.398 1.3968 1.3966 1.088 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 9 7 7 10 6 6 7 6 6 8 7 7 15 1 1 8 2 2 9 3 3 10 4 4 11 5 5 13 12 12 18 14 14 17 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 9 11 11 10 12 12 7 13 13 8 14 14 15 19 19 8 17 17 9 16 16 10 18 18 11 16 16 13 15 15 18 20 20 17 21 21 107.1689 105.9882 135.6296 118.3822 105.9932 135.6269 118.3799 110.4275 125.4547 124.1178 110.4221 125.456 124.1219 118.7963 121.0877 120.116 119.4683 121.7384 118.7933 119.643 123.8876 116.4693 122.1807 121.3501 116.4692 116.7081 122.2772 121.0146 119.0976 119.6827 121.2197 121.0237 120.1204 118.8559 121.212 120.0883 118.6997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 6 6 7 7 6 6 8 8 7 7 19 19 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 12 12 20 20 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 17 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 7 13 8 14 10 12 10 12 6 13 6 13 15 19 15 19 6 14 6 14 1 17 1 17 2 16 2 16 3 18 3 18 4 16 4 16 18 20 18 20 5 15 5 15 17 21 17 21 5 13 5 13 14 21 14 21 -0.0086 179.9969 0.013 -179.9919 0.0066 -179.9959 -179.9999 -0.0024 0.0011 179.9957 -179.9937 0.0008 179.9879 -0.0075 -0.0192 179.9854 -0.0122 179.9926 179.9898 -0.0054 0.0315 179.9937 -179.9712 -0.0091 -0.0476 179.9974 179.9587 0.0036 0.0234 -179.9891 -179.9821 0.0054 179.9506 0.0335 -0.054 -179.971 179.9848 -0.0284 0.0236 -179.9896 0.0657 -179.9424 -179.9813 0.0106 179.997 -0.0127 0.0093 179.9997 0.0498 -179.942 179.9622 -0.0296 -0.0241 179.9855 179.989 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 43747 LenC2= 7402 LenP2D= 23081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.38D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01922 0.01995 0.02025 0.02030 0.02039 0.02065 0.02076 0.02100 0.02100 0.02124 0.02125 0.02125 0.02127 0.02145 0.02146 0.02171 0.02171 0.02188 0.15104 0.16002 0.16008 0.16645 0.22496 0.23608 0.24941 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25021 0.25097 0.25174 0.28719 0.31578 0.32412 0.33589 0.34804 0.35042 0.35080 0.35417 0.38501 0.39755 0.41715 0.41853 0.42119 0.44241 0.45283 0.45324 0.45657 0.45934 0.46399 0.46509 0.49312 0.49755 0.51510 RFO step: Lambda=-9.60873639D-06. 1 2 3 0.00079159 0.00000103 0.00000000 0.00000052 0.00000020 0.00000020 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 A37 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 3.42772 3.39316 3.40662 3.42023 3.40041 2.66743 2.66974 2.76207 2.69340 2.66731 2.70041 2.66575 2.64601 2.64641 2.65844 2.06246 2.65903 2.67647 2.66377 2.69256 2.68247 2.06601 2.06664 1.83188 1.84382 2.35696 2.08241 1.85021 2.37629 2.05669 1.95345 2.18197 2.14777 1.94542 2.19247 2.14530 2.06120 2.12377 2.09821 2.09901 2.08380 2.10038 2.09416 2.13943 2.04960 2.11070 2.11521 2.05728 2.05897 2.09158 2.13263 2.08526 2.10516 2.09276 2.09999 2.09493 2.08826 2.10674 2.08621 2.09024 0.00001 -3.14157 -0.00001 3.14157 0.00000 -3.14159 3.14157 -0.00002 -0.00001 3.14157 -3.14158 0.00000 3.14156 0.00001 -0.00006 3.14158 0.00001 -3.14158 -3.14159 0.00001 -0.00003 3.14156 3.14156 -0.00003 0.00010 -3.14155 -3.14148 0.00006 -0.00004 -3.14157 3.14154 0.00001 -3.14156 0.00006 -0.00001 -3.14157 -3.14157 0.00003 0.00002 -3.14157 -0.00006 3.14149 3.14158 -0.00005 -3.14155 0.00003 -0.00002 3.14156 -0.00003 -3.14157 3.14154 -0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00075 -0.00038 0.00012 -0.00030 -0.00113 -0.00022 -0.00041 -0.00063 -0.00069 0.00017 -0.00019 -0.00022 -0.00003 -0.00024 -0.00005 -0.00009 -0.00026 -0.00014 -0.00027 -0.00058 0.00008 -0.00013 -0.00009 0.00001 0.00017 -0.00011 -0.00006 -0.00002 0.00035 -0.00033 -0.00006 0.00003 0.00003 -0.00011 0.00010 0.00000 -0.00009 -0.00006 0.00015 -0.00033 -0.00014 0.00047 -0.00024 0.00011 0.00013 -0.00007 -0.00022 0.00029 -0.00028 0.00012 0.00016 0.00018 0.00000 -0.00017 -0.00024 0.00005 0.00019 -0.00020 0.00007 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00333 0.00130 0.00221 0.00146 -0.00020 0.00095 0.00092 -0.00035 -0.00070 0.00005 -0.00033 -0.00084 -0.00048 -0.00083 -0.00030 -0.00027 -0.00044 -0.00036 -0.00043 -0.00057 0.00011 -0.00034 -0.00029 -0.00071 0.00024 -0.00042 0.00019 0.00013 0.00084 -0.00097 0.00022 0.00012 -0.00034 0.00013 0.00038 -0.00051 -0.00041 0.00000 0.00041 -0.00072 -0.00114 0.00186 -0.00044 -0.00026 0.00070 -0.00075 -0.00073 0.00148 -0.00052 -0.00008 0.00060 0.00011 0.00063 -0.00074 -0.00104 0.00033 0.00072 -0.00082 0.00011 0.00070 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00007 -0.00005 0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00006 -0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00069 -0.00177 -0.00062 -0.00165 -0.00360 -0.00089 -0.00125 -0.00127 -0.00100 0.00045 0.00003 0.00007 0.00032 0.00006 0.00015 -0.00003 -0.00028 0.00003 -0.00026 -0.00082 0.00029 -0.00012 -0.00003 0.00051 0.00043 -0.00015 -0.00028 -0.00017 0.00102 -0.00085 -0.00040 0.00010 0.00029 -0.00037 0.00016 0.00021 -0.00014 -0.00049 0.00063 -0.00092 0.00001 0.00091 -0.00069 0.00064 0.00004 0.00015 -0.00050 0.00035 -0.00081 0.00039 0.00042 0.00078 -0.00043 -0.00035 -0.00033 -0.00021 0.00055 -0.00029 0.00008 0.00021 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00008 0.00000 0.00012 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00006 0.00000 0.00006 -0.00008 -0.00007 -0.00012 -0.00010 0.00004 -0.00006 0.00007 -0.00003 0.00002 -0.00015 0.00009 -0.00007 -0.00001 0.00000 -0.00007 -0.00006 0.00000 0.00009 -0.00002 0.00007 -0.00007 -0.00004 0.00003 0.00006 -0.00003 -0.00012 0.00014 0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00402 -0.00048 0.00158 -0.00020 -0.00380 0.00005 -0.00033 -0.00162 -0.00170 0.00050 -0.00031 -0.00077 -0.00017 -0.00077 -0.00015 -0.00030 -0.00071 -0.00034 -0.00069 -0.00139 0.00040 -0.00046 -0.00032 -0.00020 0.00066 -0.00057 -0.00009 -0.00004 0.00186 -0.00182 -0.00018 0.00022 -0.00004 -0.00025 0.00055 -0.00030 -0.00055 -0.00050 0.00104 -0.00165 -0.00113 0.00278 -0.00113 0.00038 0.00075 -0.00060 -0.00122 0.00183 -0.00133 0.00031 0.00102 0.00089 0.00020 -0.00109 -0.00137 0.00011 0.00126 -0.00111 0.00019 0.00092 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00008 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00002 0.00004 -0.00008 -0.00005 -0.00009 -0.00006 0.00005 -0.00004 0.00006 -0.00002 -0.00001 -0.00008 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 0.00002 0.00009 -0.00001 0.00006 -0.00005 -0.00004 0.00003 0.00004 0.00002 -0.00006 0.00008 0.00001 0.00000 -0.00002 0.00000 -0.00001 3.43174 3.39268 3.40820 3.42003 3.39661 2.66748 2.66941 2.76045 2.69170 2.66781 2.70011 2.66498 2.64584 2.64565 2.65829 2.06216 2.65832 2.67613 2.66308 2.69117 2.68287 2.06556 2.06632 1.83168 1.84449 2.35638 2.08232 1.85017 2.37815 2.05486 1.95327 2.18219 2.14773 1.94518 2.19301 2.14500 2.06065 2.12328 2.09925 2.09736 2.08267 2.10315 2.09303 2.13981 2.05035 2.11010 2.11399 2.05910 2.05765 2.09190 2.13364 2.08615 2.10536 2.09168 2.09862 2.09504 2.08952 2.10563 2.08640 2.09116 0.00001 -3.14158 -0.00001 3.14159 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14158 3.14158 -0.00001 -3.14158 0.00000 0.00002 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14158 3.14158 0.00001 0.00002 3.14159 -3.14157 0.00000 0.00000 3.14158 -3.14159 -0.00001 -3.14157 -0.00002 0.00004 3.14159 -3.14159 0.00001 -0.00002 3.14158 -0.00004 3.14158 3.14157 0.00000 3.14158 -0.00001 0.00001 -3.14158 -0.00001 3.14156 -3.14156 0.00001 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001134 0.000211 0.003419 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.409604e-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 7 7 7 8 8 9 10 11 11 12 13 14 15 17 17 18 12 13 14 15 16 9 10 8 9 11 10 12 13 14 15 19 17 16 18 16 18 20 21 1.8139 1.7956 1.8027 1.8099 1.7994 1.4115 1.4128 1.4616 1.4253 1.4115 1.429 1.4107 1.4002 1.4004 1.4068 1.0914 1.4071 1.4163 1.4096 1.4248 1.4195 1.0933 1.0936 -DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 8 8 9 7 7 10 6 6 7 6 6 8 7 7 15 1 1 8 2 2 9 3 3 10 4 4 11 5 5 13 12 12 18 14 14 17 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 9 11 11 10 12 12 7 13 13 8 14 14 15 19 19 8 17 17 9 16 16 10 18 18 11 16 16 13 15 15 18 20 20 17 21 21 104.9588 105.6432 135.0436 119.3132 106.0093 136.1512 117.8395 111.9242 125.0178 123.058 111.4644 125.6191 122.9165 118.0981 121.6831 120.2187 120.2642 119.393 120.3428 119.9863 122.5801 117.4337 120.9342 121.1925 117.8733 117.9706 119.839 122.1905 119.4765 120.6169 119.9066 120.3208 120.0307 119.6485 120.7071 119.531 119.7618 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0002|-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 D52 D53 D54 D55 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 6 6 7 7 6 6 8 8 7 7 19 19 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 12 12 20 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 7 13 8 14 10 12 10 12 6 13 6 13 15 19 15 19 6 14 6 14 1 17 1 17 2 16 2 16 3 18 3 18 4 16 4 16 18 20 18 20 5 15 5 15 17 21 17 21 5 13 5 13 14 21 14 0.0006 -179.9986 -0.0006 179.9988 0.0001 180.0002 -180.0011 -0.001 -0.0004 179.9988 180.0006 -0.0002 -180.0018 0.0006 -0.0032 -180.0008 0.0003 -179.999 -179.9998 0.0009 -0.0019 -180.0018 179.9983 -0.0016 0.0055 180.0024 -179.9936 0.0032 -0.0024 180.0013 -180.0031 0.0005 -179.9979 0.0035 -0.0003 180.0011 -179.9989 0.0015 0.0011 180.0014 -0.0037 179.9938 179.9995 -0.0029 180.0025 0.0019 -0.0012 -180.0018 -0.0014 180.0011 -180.0029 -0.0004 0.0004 -179.999 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.39279999999985 AuxInfo=1/0/N:17,18,11,7,12,14,15,8,16,13,9,10,1,3,4,5,2,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s3s10;s4s11;s5s13s15;s12;s14s17;s11;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.309509 0.000000 6.258686 5.601263 0.000000 5.591921 5.499591 8.833846 0.000000 7.446410 3.206338 8.214939 3.185554 0.000000 4.944193 3.060314 3.114911 5.826740 5.160460 0.000000 3.299572 4.021581 4.938049 3.988833 4.540760 2.261475 0.000000 2.689868 4.904651 4.036830 5.295445 5.924930 2.261482 1.425660 0.000000 4.624427 2.698747 4.456145 4.476758 3.985625 1.362046 1.391454 2.249767 0.000000 3.971075 4.405108 2.723980 6.220551 6.177500 1.362195 2.249803 1.391406 2.192287 0.000000 3.421007 4.564269 6.345118 2.674844 4.031783 3.570951 1.407087 2.623042 2.403626 3.648681 0.000000 1.702481 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22404 0.97449 1.00929 1.09123 0.91704 1.80191 1.78502 1.80219 0.22658 0.22802 0.22737 0.92125 0.70625 0.91640 0.89661 0.54138 0.94727 0.74383 1.22401 0.97488 1.00904 1.09813 0.91002 1.80389 1.78187 1.80239 0.22646 0.22853 0.22730 0.94694 0.66357 0.91944 0.90572 0.50189 0.94188 0.74382 1.22403 0.97461 1.00936 1.09374 0.91479 1.80207 1.78412 1.80244 0.22674 0.22818 0.22738 0.92213 0.69393 0.91929 0.89132 0.53756 0.94887 0.74383 1.22402 0.97468 1.00946 1.09299 0.91951 1.79338 1.79251 1.80253 0.22749 0.22770 0.22748 0.81086 0.79878 0.91926 0.72392 0.71173 0.95739 0.74383 1.22401 0.97481 1.00938 1.09521 0.91604 1.78360 1.80224 1.80226 0.22846 0.22676 0.22746 0.68466 0.92424 0.91615 0.54202 0.87819 0.95026 1.13223 0.85937 0.94979 0.87665 0.99242 1.22368 1.26135 0.13905 0.32454 0.43974 1.17419 0.81377 0.75329 0.38172 0.92429 0.92183 0.83154 -0.12729 -0.17660 0.22608 1.17417 0.81376 0.75057 0.36142 0.92189 0.91731 0.84444 -0.13621 -0.24711 0.21736 1.17424 0.81373 0.76833 0.24907 0.84866 0.89035 0.87222 -0.15473 0.02802 0.18410 1.17426 0.81370 0.77049 0.24563 0.86739 0.87056 0.86913 -0.18841 0.00893 0.18078 1.17431 0.81397 0.74738 0.55265 0.89306 0.96422 0.77847 0.05773 0.20770 0.21241 1.17429 0.81386 0.73932 0.72066 0.95388 0.81240 0.85149 0.16132 -0.04391 0.25364 1.17421 0.81393 0.72569 0.73740 0.93734 0.81854 0.88191 0.06498 -0.07666 0.24895 1.17424 0.81396 0.73411 0.72156 0.93740 0.83086 0.86786 0.12893 -0.04262 0.25753 1.17430 0.81390 0.73780 0.66371 0.87956 0.86848 0.86267 0.03758 -0.11180 0.24887 1.17430 0.81388 0.73449 0.67838 0.81212 0.92562 0.87151 -0.05391 -0.10631 0.23709 1.17433 0.81406 0.75064 0.51345 0.91475 0.93418 0.78816 0.03572 0.08079 0.22775 1.17435 0.81405 0.75318 0.51835 0.94757 0.90771 0.77587 0.12447 -0.04339 0.22405 0.51103 0.19731 0.51349 0.22966 0.51305 0.22706 2.6889 1.5290 0.0000 3.0933 -130.4183 -138.2603 -137.0116 3.5475 -0.0007 0.0033 4.8117 -3.0302 -1.7815 3.5475 -0.0007 0.0033 195.6072 20.5993 -0.0082 33.6421 14.9853 0.0066 33.0666 1.7049 -0.0051 -0.0036 -6256.5166 -3023.9335 -145.8518 129.1438 0.0000 41.0205 -0.0152 0.0455 -0.0645 -1593.3283 -1146.6176 -549.1589 0.0127 0.0098 12.6367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.39279999999985 AuxInfo=1/0/N:17,18,11,7,12,14,15,8,16,13,9,10,1,3,4,5,2,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s3s10;s4s11;s5s13s15;s12;s14s17;s11;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.538823 0.000000 6.466089 5.743748 0.000000 5.741862 5.620054 9.043327 0.000000 7.640752 3.269080 8.398112 3.241891 0.000000 5.145242 3.133148 3.174916 5.984149 5.278401 0.000000 3.424034 4.125239 5.065075 4.076169 4.630223 2.350798 0.000000 2.803430 5.032435 4.143965 5.416717 6.049474 2.348493 1.461623 0.000000 4.780759 2.774497 4.559532 4.581753 4.071349 1.411541 1.425285 2.300271 0.000000 4.118666 4.521883 2.793996 6.365887 6.310913 1.412765 2.308778 1.428998 2.240055 0.000000 3.514440 4.675637 6.476454 2.764630 4.129799 3.666063 1.411481 2.654890 2.448176 3.710742 0.000000 1.813872 6.442945 4.652335 6.166214 7.286563 3.653670 2.664612 1.410652 3.703988 2.432022 3.477829 0.000000 5.897094 1.795581 5.628066 4.125208 2.784247 2.494258 2.483801 3.651658 1.400207 3.600424 2.880686 5.029938 0.000000 4.663391 5.592052 1.802703 7.733513 7.667272 2.502313 3.658337 2.485594 3.603160 1.400420 5.031060 2.849681 4.915982 0.000000 4.896241 4.137958 7.257825 1.809906 2.807068 4.175537 2.416968 3.851198 2.771849 4.635428 1.406784 4.839213 2.459367 6.025062 0.000000 5.934483 2.822929 6.918482 2.805742 1.799421 3.744073 2.830904 4.254317 2.407056 4.612319 2.478888 5.489498 1.416326 5.997658 1.424840 0.000000 2.788437 7.242522 4.128574 7.563522 8.492864 4.194225 3.878565 2.444448 4.653071 2.789250 4.848461 1.407099 6.043855 2.458767 6.177359 6.696039 0.000000 4.117768 6.879305 2.805151 8.248035 8.656321 3.747118 4.260598 2.836356 4.611045 2.407064 5.483486 2.451864 5.994794 1.409605 6.674673 6.907729 1.419504 0.000000 2.882692 5.767011 7.101576 2.880520 4.978269 4.541531 2.191268 3.020812 3.451291 4.308958 1.091406 3.403846 3.971909 5.504801 2.171572 3.462641 4.809813 5.695313 0.000000 2.914261 8.323269 4.983606 8.255562 9.442146 5.287093 4.812017 3.434362 5.697099 3.882479 5.627376 2.171404 7.075884 3.443530 7.003932 7.642909 1.093287 2.178457 5.411364 0.000000 4.968311 7.760456 2.942167 9.339869 9.699878 4.657240 5.351296 3.929915 5.636207 3.401677 6.575241 3.438949 7.001492 2.168561 7.766614 7.967780 2.179956 1.093621 6.759000 2.503198 0.000000 0.3566148 0.1781477 0.1188006 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= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 43747 LenC2= 7350 LenP2D= 22788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.90D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -2833.20106765912 -2833.21982608648 -0.018758427357 -2833.37249874158 -0.152672655099 -2833.36448799313 0.008010748450 -2833.42982939283 -0.065341399698 -2833.44811471840 -0.018285325574 -2833.44865523621 -0.000540517805 -2833.44871918212 -0.000063945909 -2833.44872824309 -0.000009060978 -2833.44872235347 0.000005889622 -2833.44872261664 -0.000000263166 -2833.44872220255 0.000000414087 -2833.44872283622 -0.000000633667 -2833.44872284666 -0.000000010440 -2833.44872284730 -0.000000000647 -2833.44872284736 -0.000000000055 -2833.44872284740 -0.000000000038 -2833.44872284736 0.000000000040 -2833.44872285 18 2.825978619066e+03 -1.043394916911e+04 2.911127650075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022686. IVT= 174532 IEndB= 174532 NGot= 939524096 MDV= 610349839 LenX= 610349839 LenY= 610298322 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05790848e+00 6.01560574e-01 -1.96281296e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.012271794 0.052955016 -0.000001125 -0.007191337 -0.034335684 0.000014043 0.010978813 -0.041998356 0.000002706 -0.027897551 0.021794021 -0.000014154 -0.028090094 -0.009562624 -0.000000792 0.000948693 -0.051131358 -0.000011159 -0.021868060 0.025718191 0.000006808 0.015622303 0.025329464 -0.000022130 -0.020379207 -0.004625096 0.000014327 0.023716778 -0.006304958 0.000011682 0.005083866 0.003054302 -0.000045800 0.010232575 -0.041028399 0.000039468 0.013842655 0.020234480 -0.000044528 -0.007205004 0.029195788 -0.000012450 0.030661281 0.002618924 0.000092558 0.000493320 -0.005864310 -0.000012400 -0.000683358 0.014855169 -0.000031353 0.008691252 -0.006413811 0.000015916 -0.000037515 0.004301352 -0.000002195 0.001809908 0.003982155 0.000000702 0.003542475 -0.002774267 -0.000000125 0.052955016 0.017177438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2833.47253567277 -2833.47260981907 -0.000074146298 -2833.47259509565 0.000014723426 -2833.47262252390 -0.000027428256 -2833.47262311013 -0.000000586229 -2833.47262319487 -0.000000084736 -2833.47262321103 -0.000000016158 -2833.47262321194 -0.000000000915 -2833.47262321209 -0.000000000147 -2833.47262321208 0.000000000012 -2833.47262321 10 2.824526653514e+03 -1.034649659904e+04 2.868264416986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022686. IVT= 174532 IEndB= 174532 NGot= 939524096 MDV= 610349839 LenX= 610349839 LenY= 610298322 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.734543 -100.734359 -100.732724 -100.729866 -100.727141 -18.865296 -10.011902 -10.011525 -10.010250 -10.009501 -10.003330 -10.002892 -10.000506 -9.970265 -9.968403 -9.955327 -9.954963 -9.951828 -9.213304 -9.213177 -9.211476 -9.208615 -9.206026 -7.039821 -7.039155 -7.037999 -7.034948 -7.032343 -7.025261 -7.024994 -7.024939 -7.024122 -7.023395 -7.022437 -7.020452 -7.019865 -7.017864 -7.017292 -1.057896 -0.868472 -0.853099 -0.824371 -0.820778 -0.802846 -0.789620 -0.776048 -0.742012 -0.711164 -0.697132 -0.681380 -0.621696 -0.606151 -0.580330 -0.553068 -0.516914 -0.501973 -0.491900 -0.456597 -0.450642 -0.449495 -0.441145 -0.432138 -0.424807 -0.400745 -0.397620 -0.391997 -0.380978 -0.371995 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0.04307 -0.07920 -0.00643 -0.06346 -0.08401 -0.01593 -0.02784 -0.03532 0.07008 0.06922 -0.00836 -0.04709 -0.03121 -0.05535 0.01147 0.01026 -0.00189 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97488 1.00967 1.09211 0.92525 1.80185 1.78301 1.80249 0.22701 0.22879 0.22769 0.91532 0.67277 0.91617 0.92664 0.57918 0.96875 0.74385 1.22398 0.97516 1.00928 1.09947 0.91572 1.80355 1.78078 1.80259 0.22673 0.22900 0.22749 0.93962 0.64441 0.91954 0.91810 0.53218 0.95546 0.74385 1.22400 0.97495 1.00966 1.09505 0.92131 1.80184 1.78267 1.80265 0.22707 0.22878 0.22761 0.91537 0.66898 0.91893 0.91040 0.57039 0.96488 0.74385 1.22400 0.97493 1.00974 1.09447 0.92357 1.79191 1.79266 1.80264 0.22793 0.22799 0.22768 0.78784 0.79662 0.91813 0.73470 0.74619 0.96932 0.74385 1.22399 0.97509 1.00945 1.09850 0.91574 1.78246 1.80212 1.80243 0.22882 0.22690 0.22757 0.66625 0.92102 0.91675 0.55922 0.88825 0.95702 1.13240 0.85921 0.95901 0.90551 0.96845 1.18005 1.26611 0.17677 0.32294 0.44881 1.17427 0.81383 0.75125 0.42134 0.90798 0.90553 0.82450 -0.12186 -0.19059 0.23155 1.17425 0.81382 0.74905 0.40678 0.90989 0.89898 0.83479 -0.13832 -0.26915 0.22433 1.17433 0.81378 0.76533 0.31057 0.83650 0.87006 0.86105 -0.16483 0.01568 0.19370 1.17435 0.81376 0.76729 0.31356 0.85724 0.84592 0.85742 -0.19987 0.01772 0.19231 1.17433 0.81400 0.74848 0.56013 0.88743 0.96393 0.77712 0.07354 0.19616 0.21062 1.17443 0.81387 0.73472 0.77116 0.93933 0.76754 0.84149 0.11835 -0.05116 0.24872 1.17433 0.81395 0.72383 0.77477 0.92334 0.79013 0.86784 0.02460 -0.07010 0.24813 1.17437 0.81397 0.73086 0.76068 0.92188 0.79684 0.85455 0.08020 -0.03850 0.25381 1.17443 0.81393 0.73706 0.69224 0.85698 0.84196 0.85049 0.00719 -0.10634 0.24965 1.17440 0.81394 0.73210 0.71379 0.79048 0.90698 0.85765 -0.03235 -0.09615 0.24024 1.17436 0.81409 0.75211 0.52836 0.91136 0.92639 0.78112 0.03445 0.09317 0.23019 1.17438 0.81408 0.75395 0.53717 0.94575 0.89480 0.77054 0.13173 -0.03007 0.22750 0.50603 0.19866 0.50937 0.22919 0.50905 0.22834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H -0.019429 0.053089 0.011615 0.005848 0.054590 -0.219261 0.282192 0.395602 0.323831 0.360293 -0.405727 -0.358451 -0.270823 -0.348653 -0.117571 -0.101073 -0.245583 -0.219839 0.295307 0.261432 0.262609 0.00000 1.15568121e+00 6.50909689e-01 6.27792766e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9374 1.6544 0.0002 3.3713 -130.1345 -140.3097 -138.1311 4.0506 0.0002 0.0000 6.0573 -4.1180 -1.9393 4.0506 0.0002 0.0000 208.0136 20.8512 0.0084 33.6922 16.3943 0.0058 34.6733 2.1893 0.0045 0.0003 -6484.5101 -3202.1435 -147.8386 146.5944 -0.0169 39.6005 0.0138 -0.0264 0.0187 -1672.2808 -1197.7301 -581.5497 0.0068 -0.0086 12.1473 0 -2833.4726232 9.966E-9 4.314E-4 4.5034539,-3.0616053,-1.4418486,3.011503,0.0001748,0.0000063 C01 [X(C12H3Cl5O1)] 1.1556812 0.6509097 0.0000628 @ -0.000259168 0.000710331 0.000000675 0.000169966 0.000353949 -0.000002385 0.000079848 -0.000104997 -0.000001436 0.000301265 -0.000124282 -0.000000042 0.001064738 0.000391222 -0.000000449 0.000108001 0.000485678 0.000001681 0.000702275 -0.001050544 0.000000744 -0.000970317 0.000518931 -0.000000800 0.000224555 0.000402773 -0.000000533 0.000012827 -0.000324332 -0.000000209 -0.000323803 0.000465946 -0.000004545 0.000677727 -0.001640641 0.000000344 -0.000196742 -0.000018644 0.000001001 -0.000300087 0.000733270 0.000003362 -0.000223777 -0.000682551 0.000001642 -0.001000095 -0.000014426 0.000002464 -0.000028795 0.000524890 -0.000000620 0.000114594 -0.000468775 -0.000000173 0.000079778 -0.000106629 0.000000090 -0.000137624 -0.000045089 -0.000000455 -0.000095163 -0.000006080 -0.000000356 337.39279999999985 AuxInfo=1/0/N:17,18,11,7,12,14,15,8,16,13,9,10,1,3,4,5,2,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s3s10;s4s11;s5s13s15;s12;s14s17;s11;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000055115 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H3Cl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.39279999999985 0 1 AuxInfo=1/0/N:17,18,11,7,12,14,15,8,16,13,9,10,1,3,4,5,2,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s3s10;s4s11;s5s13s15;s12;s14s17;s11;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15096.inp" -scrdir="/scratch/" chk=000055115-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 000055115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001618 0.000429 0.003775 0.001303 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.234752e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.2329040978 226 504 226 84 84 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 21 21 21 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 0 337.39279999999985 AuxInfo=1/0/N:17,18,11,7,12,14,15,8,16,13,9,10,1,3,4,5,2,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s3s10;s4s11;s5s13s15;s12;s14s17;s11;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.538823 0.000000 6.466089 5.743749 0.000000 5.741862 5.620054 9.043327 0.000000 7.640752 3.269080 8.398112 3.241891 0.000000 5.145241 3.133149 3.174916 5.984149 5.278401 0.000000 3.424033 4.125240 5.065074 4.076170 4.630224 2.350798 0.000000 2.803430 5.032436 4.143966 5.416717 6.049474 2.348493 1.461622 0.000000 4.780759 2.774497 4.559532 4.581753 4.071350 1.411541 1.425285 2.300271 0.000000 4.118666 4.521883 2.793996 6.365887 6.310913 1.412764 2.308777 1.428998 2.240054 0.000000 3.514440 4.675638 6.476454 2.764630 4.129799 3.666063 1.411482 2.654890 2.448176 3.710741 0.000000 1.813873 6.442945 4.652335 6.166214 7.286563 3.653670 2.664612 1.410651 3.703988 2.432022 3.477829 0.000000 5.897094 1.795581 5.628066 4.125208 2.784246 2.494258 2.483802 3.651659 1.400207 3.600424 2.880686 5.029938 0.000000 4.663391 5.592052 1.802703 7.733512 7.667271 2.502313 3.658336 2.485594 3.603159 1.400420 5.031060 2.849681 4.915982 0.000000 4.896240 4.137958 7.257825 1.809906 2.807069 4.175537 2.416969 3.851197 2.771848 4.635428 1.406784 4.839213 2.459367 6.025062 0.000000 5.934482 2.822930 6.918482 2.805742 1.799422 3.744073 2.830904 4.254317 2.407055 4.612318 2.478888 5.489498 1.416326 5.997658 1.424839 0.000000 2.788437 7.242522 4.128574 7.563522 8.492865 4.194224 3.878565 2.444448 4.653071 2.789250 4.848461 1.407099 6.043855 2.458767 6.177359 6.696039 0.000000 4.117769 6.879306 2.805151 8.248035 8.656322 3.747118 4.260598 2.836357 4.611045 2.407065 5.483486 2.451864 5.994795 1.409605 6.674674 6.907729 1.419504 0.000000 2.882692 5.767012 7.101577 2.880520 4.978269 4.541531 2.191268 3.020812 3.451291 4.308959 1.091407 3.403846 3.971910 5.504801 2.171572 3.462641 4.809814 5.695314 0.000000 2.914261 8.323269 4.983606 8.255562 9.442145 5.287092 4.812017 3.434361 5.697098 3.882479 5.627376 2.171403 7.075884 3.443529 7.003931 7.642908 1.093287 2.178456 5.411364 0.000000 4.968311 7.760456 2.942167 9.339869 9.699878 4.657240 5.351296 3.929915 5.636207 3.401677 6.575241 3.438949 7.001493 2.168561 7.766614 7.967779 2.179955 1.093620 6.759001 2.503197 0.000000 C12H3Cl5O 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 0 337.39279999999985 AuxInfo=1/0/N:17,18,11,7,12,14,15,8,16,13,9,10,1,3,4,5,2,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s3s10;s4s11;s5s13s15;s12;s14s17;s11;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3566148 0.1781477 0.1188006 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 43747 LenC2= 7350 LenP2D= 22788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.90D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -2833.26146637528 -2833.26355510825 -0.002088732973 -2833.38292804710 -0.119372938848 -2833.39027861018 -0.007350563077 -2833.46883030987 -0.078551699696 -2833.47177994107 -0.002949631194 -2833.47242037671 -0.000640435639 -2833.47245444794 -0.000034071230 -2833.47246106815 -0.000006620216 -2833.47262942609 -0.000168357938 -2833.47262969867 -0.000000272583 -2833.47262925213 0.000000446543 -2833.47262984983 -0.000000597702 -2833.47262985641 -0.000000006575 -2833.47262985691 -0.000000000500 -2833.47262985700 -0.000000000091 -2833.47262985694 0.000000000056 -2833.47262986 17 2.824526899037e+03 -1.034649718881e+04 2.868264755821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023046. IVT= 174892 IEndB= 174892 NGot= 939524096 MDV= 610349479 LenX= 610349479 LenY= 610297962 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= 25651 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334854922. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.81D-14 1.52D-09 XBig12= 6.91D+02 1.60D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.81D-14 1.52D-09 XBig12= 1.39D+02 1.98D+00. 63 vectors produced by pass 2 Test12= 1.81D-14 1.52D-09 XBig12= 1.33D+00 1.76D-01. 63 vectors produced by pass 3 Test12= 1.81D-14 1.52D-09 XBig12= 3.92D-03 6.40D-03. 63 vectors produced by pass 4 Test12= 1.81D-14 1.52D-09 XBig12= 1.96D-06 1.45D-04. 28 vectors produced by pass 5 Test12= 1.81D-14 1.52D-09 XBig12= 4.26D-10 2.02D-06. 2 vectors produced by pass 6 Test12= 1.81D-14 1.52D-09 XBig12= 1.14D-13 4.78D-08. 2 vectors produced by pass 7 Test12= 1.81D-14 1.52D-09 XBig12= 4.05D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 347 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.987 -4.659 224.806 0.002 -0.002 62.886 522.493 -14.306 481.381 0.006 -0.002 91.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1433.700S 2017-05-19T07:50:03.000+02:00 -100.73455 -100.73435 -100.73272 -100.72986 -100.72713 -18.86529 -10.01190 -10.01152 -10.01025 -10.00950 -10.00333 -10.00289 -10.00050 -9.97026 -9.96840 -9.95532 -9.95496 -9.95182 -9.21330 -9.21318 -9.21147 -9.20861 -9.20602 -7.03983 -7.03915 -7.03799 -7.03495 -7.03234 -7.02526 -7.02500 -7.02493 -7.02413 -7.02339 -7.02243 -7.02045 -7.01986 -7.01785 -7.01728 -1.05789 -0.86847 -0.85310 -0.82437 -0.82078 -0.80284 -0.78962 -0.77604 -0.74201 -0.71116 -0.69713 -0.68138 -0.62169 -0.60615 -0.58033 -0.55307 -0.51691 -0.50197 -0.49190 -0.45659 -0.45064 -0.44949 -0.44114 -0.43214 -0.42481 -0.40074 -0.39762 -0.39199 -0.38098 -0.37199 -0.36957 -0.34782 -0.34656 -0.33849 -0.31471 -0.30647 -0.30371 -0.29891 -0.29533 -0.29440 -0.29116 -0.27592 -0.27366 -0.25068 -0.23706 -0.22878 -0.10602 -0.08360 -0.07706 -0.06638 -0.04693 -0.04549 -0.03978 -0.01899 -0.00093 0.04990 0.05457 0.08830 0.09135 0.11841 0.12466 0.12990 0.14698 0.16487 0.18012 0.18542 0.19909 0.21176 0.21651 0.22394 0.23958 0.25125 0.26829 0.27269 0.28870 0.29560 0.29653 0.30309 0.30792 0.32100 0.32241 0.33354 0.33853 0.34986 0.35401 0.35848 0.36032 0.36383 0.37309 0.38133 0.38897 0.39961 0.40476 0.42515 0.43027 0.45086 0.45192 0.47032 0.49202 0.49359 0.49881 0.50801 0.51148 0.54718 0.55140 0.57064 0.59117 0.60160 0.60514 0.62703 0.63030 0.64949 0.66214 0.66897 0.67035 0.67502 0.67952 0.68388 0.69617 0.71309 0.73281 0.74214 0.75665 0.76393 0.79673 0.81854 0.82519 0.84244 0.85318 0.88332 0.91500 0.92437 0.93714 0.96644 0.98204 0.99370 1.03073 1.05456 1.06793 1.09859 1.11119 1.14125 1.14533 1.17151 1.20203 1.21706 1.26259 1.33632 1.37811 1.74457 5.82172 5.82686 5.84836 5.85402 5.85588 5.85959 5.87678 5.87871 5.88581 5.88701 5.88793 5.88928 5.90402 5.91995 5.96546 8.69462 8.81373 8.84075 8.85374 8.92136 22.18441 22.39090 22.49537 22.50202 22.52426 22.55892 22.59854 22.62907 22.66033 22.68485 22.74036 22.77437 41.50284 217.58600 217.72133 217.74879 217.76671 217.83732 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H -0.019412 0.053085 0.011652 0.005853 0.054587 -0.219246 0.282240 0.395615 0.323893 0.360351 -0.405785 -0.358535 -0.270905 -0.348763 -0.117509 -0.101078 -0.245559 -0.219817 0.295302 0.261424 0.262605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl O C C C C C C C C C C C C -0.019412 0.053085 0.011652 0.005853 0.054587 -0.219246 0.282240 0.395615 0.323893 0.360351 -0.110483 -0.358535 -0.270905 -0.348763 -0.117509 -0.101078 0.015866 0.042788 0.00000 1.13140360e+00 6.92380180e-01 6.28300874e-05 2.87987368e+02 -4.65851609e+00 2.24805956e+02 2.41330815e-03 -1.74339761e-03 6.28855283e+01 -0.0014 -0.0012 0.0021 4.9691 4.9973 7.0881 43.1253 63.2196 89.2705 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 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 43.1076 63.2162 89.2702 89.4437 92.6533 147.7682 173.6468 183.6141 195.8341 206.2802 226.5689 302.1969 305.7213 318.5602 336.6929 338.9913 362.9263 383.5160 465.5527 491.8428 514.9189 551.4333 565.0845 567.7102 617.5774 632.1915 656.9825 725.8630 727.9227 740.9402 758.1826 802.9330 866.6300 871.4711 886.8704 910.8245 931.6202 1039.9274 1112.5672 1130.8709 1149.7182 1182.7405 1213.3730 1267.5684 1327.5504 1353.2162 1385.3010 1406.8777 1413.1287 1460.6775 1555.6077 1585.5205 1596.4393 1631.3585 3166.3360 3184.2514 3193.8238 28.8346 15.1069 20.2649 24.7165 8.5974 32.7051 9.0642 23.4292 25.0724 26.1227 7.8397 17.2214 7.2813 22.1753 23.7951 7.5630 8.4230 10.7761 8.5644 8.7495 5.0263 5.3762 5.2414 10.2112 9.1109 10.0713 8.2068 10.0126 8.9108 10.3825 6.7727 1.3280 8.5861 10.5534 1.4583 9.1751 1.3395 10.2107 2.2649 3.8643 1.9807 3.2142 2.1537 3.3680 4.7184 4.0129 9.1885 6.5166 7.0769 3.4927 9.7397 9.1205 9.9275 10.8144 1.0887 1.0968 1.0935 0.0316 0.0356 0.0951 0.1165 0.0435 0.4208 0.1610 0.4654 0.5665 0.6549 0.2371 0.9266 0.4010 1.3259 1.5893 0.5121 0.6537 0.9339 1.0937 1.2471 0.7852 0.9632 0.9861 1.9390 2.0474 2.3716 2.0871 3.1082 2.7819 3.3583 2.2938 0.5044 3.7994 4.7223 0.6758 4.4847 0.6850 6.5060 1.6518 2.9117 1.5426 2.6491 1.8682 3.1884 4.8995 4.3296 10.3893 7.5994 8.3264 4.3906 13.8866 13.5086 14.9071 16.9571 6.4310 6.5525 6.5719 0.0116 0.0785 0.0130 0.1162 0.9376 0.2160 1.1807 0.0628 0.1101 0.0334 0.0471 1.3040 0.0280 0.7035 1.2649 3.5231 0.4560 0.0854 18.4292 13.2456 0.0904 5.9089 5.7589 7.8720 9.6690 1.3506 14.4423 16.7478 3.3980 35.9253 3.0547 43.4684 43.1438 35.8306 22.2437 74.9619 0.0074 97.4803 17.0020 65.7958 37.7266 32.7043 17.9672 20.1529 43.8674 107.2155 3.1387 45.5717 39.8443 59.6645 28.9766 26.1354 9.0130 1.5527 0.5057 0.1932 2.3855 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.40 0.00 0.00 0.42 0.00 0.00 -0.42 0.00 0.00 -0.51 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 -0.24 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 0.46 0.00 0.00 -0.26 0.00 0.00 -0.25 0.00 0.00 -0.17 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.24 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.29 0.00 0.00 0.34 0.00 0.00 0.34 0.00 0.00 0.22 0.00 0.00 0.40 0.00 0.00 0.18 0.00 0.00 0.28 0.00 0.00 -0.23 0.00 0.00 -0.30 0.00 0.00 -0.33 0.00 0.00 -0.30 0.00 0.00 -0.29 0.00 0.00 -0.28 0.00 0.00 -0.22 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 0.12 0.00 0.00 0.11 0.40 0.16 0.00 0.29 0.03 0.00 -0.45 -0.12 0.00 -0.23 -0.16 0.00 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