Gaussian 09 GINC-KIMIK2124 CBGUSER 000051122 EM64L-G09RevD.01 16-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 301.9397999999999 0 1 AuxInfo=1/0/N:16,11,13,14,17,7,10,15,9,6,12,8,4,1,3,2,5/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:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s9;s10;s3s12s14;s11;s4s13s16;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17823.inp" -scrdir="/scratch/" chk=000051122.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 000051122 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 14 16 16 10 12 15 17 8 9 7 8 10 9 11 12 13 14 16 18 15 17 19 15 20 17 21 1.7025 1.7206 1.7319 1.7238 1.3621 1.3621 1.4255 1.3914 1.4072 1.3914 1.4071 1.394 1.3939 1.4014 1.4013 1.0846 1.3978 1.3979 1.0842 1.3968 1.089 1.3966 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 6 6 9 5 5 6 5 5 7 1 1 6 7 7 16 2 2 8 9 9 17 10 10 15 3 3 12 11 11 17 4 4 13 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 8 10 10 9 11 11 6 12 12 7 13 13 6 14 14 16 18 18 8 15 15 17 19 19 15 20 20 12 14 14 17 21 21 13 16 16 107.1628 105.9922 135.6312 118.3766 105.9903 135.6309 118.3788 110.4265 125.4538 124.1197 110.4282 125.449 124.1227 119.3958 121.8035 118.8006 118.7934 122.1717 119.035 120.1323 123.3962 116.4716 116.4648 121.2032 122.332 121.0174 119.1032 119.8794 121.353 117.4329 121.2142 121.0256 118.5712 120.4032 119.2872 119.498 121.2147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 1 1 6 6 7 7 18 18 2 2 8 8 9 9 19 19 10 10 20 20 11 11 21 21 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 6 12 7 13 9 11 9 11 5 12 5 12 1 14 1 14 5 13 5 13 16 18 16 18 2 15 2 15 17 19 17 19 15 20 15 20 17 21 17 21 3 14 3 14 4 16 4 16 3 12 3 12 4 13 4 13 -0.0031 179.9973 0.0072 -179.9903 0.0063 -179.9897 179.9925 -0.0034 -0.0021 179.9976 -179.9912 0.0085 0.0664 179.9926 -179.9486 -0.0224 -0.0084 179.9892 179.9883 -0.0141 179.9904 0.0183 -0.0052 -179.9773 -0.0104 -179.9997 179.99 0.0006 -179.9938 -0.0227 0.009 179.9801 179.9523 -0.0511 0.028 -179.9754 0.029 -179.9733 -179.998 -0.0003 0.0327 -179.9845 -179.9784 0.0045 179.8942 0.0155 -0.0765 -179.9553 179.9644 -0.0191 -0.0322 179.9843 -179.9133 -0.0348 0.089 179.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8001 NPrTT= 39146 LenC2= 6673 LenP2D= 21349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01921 0.01994 0.02025 0.02030 0.02039 0.02063 0.02075 0.02099 0.02100 0.02124 0.02125 0.02125 0.02126 0.02145 0.02146 0.02171 0.02172 0.02188 0.14984 0.16000 0.16002 0.16083 0.16656 0.22483 0.23532 0.24527 0.24759 0.25000 0.25000 0.25000 0.25000 0.25018 0.25061 0.25090 0.28395 0.32472 0.33525 0.34297 0.34954 0.35061 0.35456 0.35513 0.38459 0.39838 0.41657 0.41817 0.42004 0.44290 0.45256 0.45322 0.45749 0.45904 0.46385 0.46488 0.48531 0.49671 0.51517 RFO step: Lambda=-7.38021292D-06. 1 2 0.00089749 0.00000068 0.00000050 0.00000032 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 3.42626 3.39395 3.41518 3.43559 2.66313 2.68313 2.76021 2.70069 2.66404 2.69699 2.67457 2.64969 2.64286 2.65656 2.66695 2.06470 2.67120 2.66382 2.06334 2.67841 2.06474 2.67937 2.06609 1.83622 1.85234 2.38277 2.04808 1.84751 2.36738 2.06830 1.94481 2.17752 2.16086 1.94390 2.16822 2.17107 2.09985 2.07481 2.10852 2.07431 2.11265 2.09623 2.10101 2.14776 2.03442 2.00950 2.13373 2.13996 2.08945 2.10730 2.08644 2.09849 2.05964 2.12505 2.09606 2.10183 2.08529 2.06708 2.06896 2.14714 -0.00008 3.14156 0.00006 -3.14155 -0.00003 3.14156 3.14158 -0.00002 0.00007 -3.14157 -3.14154 0.00001 -0.00007 3.14150 3.14154 -0.00008 -0.00002 -3.14159 3.14158 0.00000 3.14155 0.00001 -0.00004 -3.14158 -0.00003 -3.14157 -3.14158 0.00007 -3.14157 0.00000 0.00000 3.14158 -3.14157 0.00002 0.00005 -3.14154 0.00008 -3.14150 -3.14157 0.00004 -0.00004 3.14155 3.14149 -0.00010 -3.14158 0.00004 0.00003 -3.14154 -3.14155 0.00004 0.00004 -3.14155 3.14154 -0.00008 -0.00006 3.14150 0.00057 -0.00068 -0.00061 0.00010 -0.00067 0.00003 -0.00064 -0.00018 -0.00023 -0.00091 0.00010 -0.00004 0.00010 -0.00013 -0.00004 -0.00008 -0.00035 -0.00020 -0.00016 -0.00004 -0.00014 -0.00044 -0.00011 -0.00007 -0.00004 0.00021 -0.00018 0.00016 -0.00029 0.00013 -0.00002 0.00006 -0.00003 -0.00002 -0.00005 0.00007 -0.00024 -0.00008 0.00032 -0.00010 0.00005 0.00005 -0.00014 0.00004 0.00011 -0.00020 0.00012 0.00008 -0.00026 -0.00005 0.00031 0.00009 -0.00013 0.00004 -0.00014 -0.00005 0.00020 -0.00019 -0.00005 0.00024 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 0.00240 0.00072 0.00082 0.00180 0.00057 0.00108 -0.00033 -0.00018 -0.00066 -0.00065 -0.00013 -0.00040 0.00004 -0.00016 0.00008 -0.00011 -0.00039 -0.00023 -0.00028 -0.00022 -0.00032 -0.00055 -0.00024 -0.00038 0.00016 0.00044 -0.00060 0.00033 -0.00042 0.00010 -0.00003 0.00027 -0.00023 -0.00008 -0.00018 0.00026 -0.00060 -0.00077 0.00137 0.00007 -0.00041 0.00033 -0.00029 -0.00010 0.00038 -0.00076 0.00056 0.00020 -0.00124 0.00066 0.00057 -0.00010 -0.00021 0.00031 -0.00066 0.00062 0.00005 -0.00051 -0.00049 0.00100 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00004 0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00004 -0.00006 0.00052 -0.00238 -0.00232 -0.00054 -0.00159 -0.00050 -0.00128 -0.00008 -0.00004 -0.00150 0.00038 0.00026 0.00022 -0.00015 -0.00008 -0.00013 -0.00046 -0.00022 -0.00023 0.00019 -0.00019 -0.00048 -0.00012 -0.00005 -0.00033 0.00067 -0.00034 0.00032 -0.00084 0.00052 0.00007 -0.00004 -0.00004 -0.00002 -0.00007 0.00008 -0.00058 0.00007 0.00050 -0.00051 0.00045 0.00006 -0.00040 0.00021 0.00019 -0.00047 0.00028 0.00019 -0.00031 -0.00105 0.00136 0.00040 -0.00040 0.00000 -0.00012 -0.00093 0.00105 -0.00054 0.00005 0.00049 0.00012 0.00006 -0.00009 -0.00007 0.00005 0.00004 0.00002 0.00001 -0.00011 -0.00005 -0.00009 -0.00003 0.00002 0.00017 -0.00001 0.00014 0.00002 0.00000 0.00003 0.00001 0.00009 -0.00003 0.00008 -0.00005 0.00007 -0.00004 -0.00001 -0.00012 -0.00004 0.00002 -0.00002 0.00005 0.00004 0.00004 -0.00011 -0.00011 -0.00016 -0.00017 -0.00004 -0.00004 0.00001 0.00004 0.00012 0.00015 0.00011 -0.00007 0.00005 -0.00013 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00016 -0.00002 0.00016 0.00292 -0.00166 -0.00150 0.00126 -0.00101 0.00059 -0.00162 -0.00026 -0.00069 -0.00215 0.00026 -0.00014 0.00026 -0.00031 -0.00001 -0.00024 -0.00084 -0.00045 -0.00051 -0.00003 -0.00051 -0.00102 -0.00036 -0.00043 -0.00016 0.00110 -0.00094 0.00065 -0.00126 0.00062 0.00004 0.00023 -0.00027 -0.00009 -0.00025 0.00034 -0.00117 -0.00070 0.00187 -0.00044 0.00005 0.00039 -0.00068 0.00012 0.00057 -0.00123 0.00084 0.00039 -0.00155 -0.00038 0.00193 0.00030 -0.00062 0.00031 -0.00078 -0.00031 0.00109 -0.00105 -0.00045 0.00149 0.00010 0.00004 -0.00007 -0.00005 0.00005 0.00005 0.00003 0.00002 -0.00010 -0.00003 -0.00008 -0.00002 0.00004 0.00013 0.00001 0.00010 0.00001 -0.00001 0.00001 -0.00001 0.00008 -0.00002 0.00007 -0.00002 0.00007 -0.00002 0.00000 -0.00009 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00008 -0.00008 -0.00012 -0.00012 -0.00003 -0.00002 0.00001 0.00003 0.00010 0.00012 0.00004 -0.00004 0.00000 -0.00008 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 0.00011 0.00002 0.00010 3.42918 3.39230 3.41368 3.43685 2.66211 2.68371 2.75859 2.70043 2.66334 2.69484 2.67483 2.64955 2.64312 2.65625 2.66695 2.06446 2.67036 2.66336 2.06282 2.67838 2.06423 2.67835 2.06573 1.83579 1.85218 2.38387 2.04714 1.84815 2.36611 2.06892 1.94485 2.17775 2.16059 1.94381 2.16797 2.17140 2.09867 2.07411 2.11040 2.07387 2.11269 2.09662 2.10033 2.14787 2.03498 2.00827 2.13457 2.14035 2.08790 2.10691 2.08837 2.09880 2.05903 2.12536 2.09528 2.10152 2.08639 2.06603 2.06852 2.14863 0.00003 -3.14159 -0.00001 3.14159 0.00002 -3.14158 -3.14158 0.00001 -0.00003 3.14159 3.14157 0.00000 -0.00003 -3.14156 3.14155 0.00003 0.00000 3.14158 -3.14159 -0.00001 -3.14155 0.00000 0.00003 3.14158 0.00004 -3.14159 -3.14158 -0.00002 3.14158 0.00000 -0.00001 -3.14158 -3.14156 0.00004 -0.00003 3.14156 -0.00005 3.14157 3.14159 0.00002 -0.00003 3.14158 -3.14159 0.00002 -3.14154 -0.00001 0.00003 3.14157 -3.14157 0.00000 0.00002 -3.14159 3.14157 0.00003 -0.00004 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000905 0.000191 0.003223 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.757249e-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 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 14 16 16 10 12 15 17 8 9 7 8 10 9 11 12 13 14 16 18 15 17 19 15 20 17 21 1.8131 1.796 1.8072 1.818 1.4093 1.4198 1.4606 1.4291 1.4097 1.4272 1.4153 1.4022 1.3985 1.4058 1.4113 1.0926 1.4135 1.4096 1.0919 1.4174 1.0926 1.4179 1.0933 -DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0009|-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 = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 8 7 7 8 6 6 9 5 5 6 5 5 7 1 1 6 7 7 16 2 2 8 9 9 17 10 10 15 3 3 12 11 11 17 4 4 13 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 8 10 10 9 11 11 6 12 12 7 13 13 6 14 14 16 18 18 8 15 15 17 19 19 15 20 20 12 14 14 17 21 21 13 16 16 105.2075 106.1314 136.5225 117.3461 105.8544 135.6406 118.505 111.4292 124.7628 123.808 111.3775 124.2296 124.3929 120.3124 118.8781 120.8094 118.849 121.0458 120.1052 120.379 123.0576 116.5634 115.1356 122.2539 122.6105 119.7167 120.7394 119.5439 120.2349 118.0088 121.7563 120.0955 120.426 119.4785 118.4351 118.5429 123.0221 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002 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 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 1 1 6 6 7 7 18 18 2 2 8 8 9 9 19 19 10 10 20 20 11 11 21 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 6 12 7 13 9 11 9 11 5 12 5 12 1 14 1 14 5 13 5 13 16 18 16 18 2 15 2 15 17 19 17 19 15 20 15 20 17 21 17 21 3 14 3 14 4 16 4 16 3 12 3 12 4 13 4 -0.0044 -180.002 0.0032 180.0023 -0.0018 -180.0019 -180.0009 -0.001 0.0039 180.0015 180.0032 0.0008 -0.0039 -180.0053 179.9971 -0.0043 -0.0009 180.0 -180.0008 0.0001 -180.0022 0.0009 -0.0024 180.0007 -0.0019 -179.9986 -179.9992 0.0041 180.001 0.0 0.0 -180.001 -179.9986 0.0014 0.0028 180.0028 0.0045 180.0052 180.0014 0.0021 -0.0024 179.9977 -180.0058 -0.0057 -179.9995 0.0022 0.0015 180.0032 -179.9975 0.0025 0.0025 -179.9976 179.9972 -0.0045 -0.0035 -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 0 301.9397999999999 AuxInfo=1/0/N:16,11,13,14,17,7,10,15,9,6,12,8,4,1,3,2,5/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:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s9;s10;s3s12s14;s11;s4s13s16;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.265164 0.000000 5.381738 3.246291 0.000000 7.425668 8.152621 10.153249 0.000000 4.943183 3.071217 5.180439 5.146916 0.000000 2.688990 4.024926 4.529888 5.907345 2.261428 0.000000 3.297984 4.911471 5.918346 4.522867 2.261450 1.425544 0.000000 3.970471 2.704029 3.995499 6.161900 1.362086 1.391375 2.249670 0.000000 4.622902 4.415281 6.186454 3.970249 1.362105 2.249625 1.391355 2.192159 0.000000 1.702544 4.563068 4.000674 7.136056 3.570960 1.407171 2.623028 2.403559 3.648596 0.000000 3.419086 6.318593 7.140393 4.012922 3.570966 2.622996 1.407139 3.648608 2.403542 3.437359 0.000000 4.545782 1.720615 2.733621 7.505235 2.449723 2.460687 3.599606 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0.00737 1.06720 0.49870 0.06024 0.20377 -0.75442 0.01779 0.42458 -0.68527 -0.00324 0.36902 -0.39255 -0.04847 -1.83402 -0.00469 -2.52485 -0.55104 1.51668 -0.49051 0.45108 0.01486 -0.56052 -0.77424 0.02575 0.00280 -0.17922 -0.10879 0.00060 0.27288 -0.77880 -0.00157 0.38378 0.37041 -1.24901 -0.59204 -0.02656 0.48937 -0.07509 -0.26619 -0.02835 -0.87757 1.03892 1.17191 0.94295 -1.90893 0.45165 -0.35585 0.85090 -0.66357 -0.12568 -0.16392 -2.82712 -1.30819 -0.76404 0.98408 -0.01452 3.03238 -0.38227 0.00012 -0.01025 0.00025 0.00053 -0.00002 -0.01252 -0.00461 0.09374 -0.00133 -0.05418 -0.02424 0.01652 -0.09634 -0.21287 0.02773 0.02085 -0.07199 -0.02343 -0.07705 -0.12347 -0.07851 -0.05402 -0.00884 0.02371 -0.00376 -0.01936 0.04749 -0.07917 -0.03647 -0.02008 -0.04346 0.00404 0.00542 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22404 0.97451 1.00927 1.09181 0.91582 1.80191 1.78495 1.80222 0.22660 0.22805 0.22736 0.92109 0.70522 0.91686 0.89671 0.53926 0.94718 0.74383 1.22402 0.97477 1.00917 1.09624 0.91050 1.80294 1.78295 1.80243 0.22658 0.22842 0.22735 0.93432 0.67760 0.91938 0.88881 0.52150 0.94544 0.74383 1.22403 0.97465 1.00954 1.09289 0.92065 1.78257 1.80346 1.80240 0.22845 0.22665 0.22748 0.67263 0.93943 0.91757 0.51826 0.91808 0.95505 0.74382 1.22404 0.97443 1.00978 1.08947 0.92300 1.78466 1.80188 1.80230 0.22814 0.22689 0.22755 0.70056 0.91805 0.91569 0.55323 0.90796 0.95935 1.13223 0.85938 0.94916 0.87588 0.99487 1.22268 1.26120 0.14023 0.33294 0.44191 1.17417 0.81376 0.75033 0.36829 0.92730 0.91311 0.84322 -0.12986 -0.27988 0.21665 1.17419 0.81379 0.75232 0.38358 0.92041 0.92664 0.83306 -0.12614 -0.11400 0.22671 1.17424 0.81373 0.76880 0.23994 0.86753 0.87327 0.86787 -0.17461 -0.00580 0.18326 1.17429 0.81374 0.77357 0.28527 0.85998 0.88789 0.85019 -0.07911 0.03700 0.19497 1.17428 0.81386 0.73740 0.72710 0.95156 0.81526 0.85121 0.17286 -0.05440 0.25465 1.17435 0.81401 0.75213 0.55158 0.91138 0.95811 0.75518 0.03824 0.18848 0.22693 1.17421 0.81394 0.72550 0.74187 0.93184 0.82106 0.88792 0.10194 -0.07034 0.25093 1.17425 0.81408 0.74367 0.54515 0.89962 0.95630 0.80633 0.00106 0.15850 0.22230 1.17430 0.81403 0.74635 0.51221 0.92097 0.91826 0.80661 0.07836 0.06310 0.21498 1.17431 0.81392 0.74140 0.65190 0.80433 0.94528 0.85779 -0.09766 -0.00722 0.24589 1.17433 0.81406 0.75079 0.51411 0.93982 0.91233 0.78476 0.10112 -0.01033 0.23190 1.17436 0.81398 0.75260 0.62006 0.81374 0.95127 0.83484 -0.06905 0.00954 0.25314 0.51595 0.21558 0.51094 0.20397 0.50938 0.21531 0.51418 0.22839 0.4171 1.7141 0.0006 1.7641 -126.8658 -120.1701 -125.5874 -0.9143 0.0039 0.0016 -2.6580 4.0376 -1.3796 -0.9143 0.0039 0.0016 43.7553 14.5033 -0.0265 33.9113 30.1553 0.0075 16.8328 0.5224 -0.0088 0.0068 -6902.9326 -2025.0974 -134.1117 -19.9293 -0.0026 -20.8186 0.0546 -0.1027 0.0513 -1403.0836 -1183.4211 -381.1147 0.0234 -0.0140 -10.5719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.9397999999999 AuxInfo=1/0/N:16,11,13,14,17,7,10,15,9,6,12,8,4,1,3,2,5/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:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s9;s10;s3s12s14;s11;s4s13s16;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466800 0.000000 5.531019 3.303729 0.000000 7.650084 8.347918 10.376903 0.000000 5.142409 3.138496 5.289838 5.271419 0.000000 2.802647 4.139501 4.636994 6.040331 2.345241 0.000000 3.430796 5.048292 6.058155 4.622953 2.351620 1.460639 0.000000 4.113843 2.781858 4.078389 6.301871 1.409267 1.429145 2.309954 0.000000 4.788831 4.535533 6.325027 4.054673 1.419849 2.304198 1.427187 2.247612 0.000000 1.813099 4.653766 4.087954 7.282002 3.645654 1.409748 2.666318 2.425044 3.707594 0.000000 3.542672 6.463594 7.289268 4.111832 3.667321 2.663207 1.415321 3.716949 2.442940 3.495579 0.000000 4.671086 1.796003 2.799449 7.654949 2.491071 2.497692 3.665322 1.402155 3.608766 2.858238 5.045863 0.000000 5.921798 5.580409 7.672277 2.780810 2.491158 3.659740 2.499539 3.601144 1.398542 5.040449 2.894004 4.909574 0.000000 2.779477 4.147406 2.771421 8.487745 4.188856 2.448212 3.881861 2.786961 4.660016 1.405791 4.865272 2.473030 6.051926 0.000000 4.104733 2.827255 1.807235 8.637162 3.730894 2.830511 4.253095 2.395160 4.607286 2.441423 5.486952 1.413540 5.985290 1.417352 0.000000 4.929074 7.245634 8.490496 2.789078 4.189241 3.867678 2.433600 4.651396 2.777436 4.862161 1.411291 6.045114 2.485114 6.199902 6.684307 0.000000 5.928111 6.854859 8.633141 1.818037 3.717569 4.225964 2.805195 4.583210 2.370181 5.466703 2.451299 5.967459 1.409632 6.671989 6.869156 1.417863 0.000000 2.912129 7.093051 7.452369 4.964364 4.539990 3.024305 2.189038 4.311497 3.445622 3.419852 1.092592 5.519704 3.986525 4.824500 5.697661 2.175400 3.442061 0.000000 6.919500 5.603823 8.079431 2.943136 2.791190 4.481790 3.490584 4.117532 2.185856 5.889514 3.985859 5.279983 1.091871 6.767499 6.500539 3.481823 2.199590 5.078393 0.000000 2.913005 5.002085 2.878011 9.442372 5.281275 3.440688 4.819427 3.879399 5.705984 2.177208 5.651714 3.453041 7.087870 1.092611 2.174834 7.033034 7.624587 5.435768 7.836972 0.000000 5.422919 8.329693 9.448784 2.897346 5.282523 4.811955 3.431364 5.701556 3.870310 5.660184 2.179436 7.084633 3.460250 7.040817 7.642461 1.093328 2.175176 2.513013 4.368132 7.794281 0.000000 0.5437028 0.1693781 0.1291457 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= 191 191 191 191 191 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= 8001 NPrTT= 39146 LenC2= 6630 LenP2D= 21087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.03D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 191 191 191 191 191 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2373.84153492398 -2373.89309347562 -0.051558551643 -2374.03682397996 -0.143730504343 -2374.02606028390 0.010763696066 -2374.06976761452 -0.043707330627 -2374.08048418687 -0.010716572347 -2374.08068673807 -0.000202551196 -2374.08070815945 -0.000021421385 -2374.08071046715 -0.000002307703 -2374.08075407560 -0.000043608443 -2374.08075436279 -0.000000287189 -2374.08075406517 0.000000297613 -2374.08075448366 -0.000000418492 -2374.08075448961 -0.000000005948 -2374.08075449011 -0.000000000497 -2374.08075449015 -0.000000000044 -2374.08075449013 0.000000000024 -2374.08075449012 0.000000000015 -2374.08075449 18 2.367766657369e+03 -8.744257797041e+03 2.438007773432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283782. IVT= 153832 IEndB= 153832 NGot= 4160749568 MDV= 3915162647 LenX= 3915162647 LenY= 3915118106 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64089088e-01 6.74382540e-01 2.38413827e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.011134594 0.051936113 -0.000001860 -0.010075352 -0.036113041 -0.000000874 -0.034425490 -0.009061873 -0.000001549 0.040802689 -0.012959772 -0.000005563 -0.006447103 -0.051633069 -0.000017979 -0.013244027 0.025338732 0.000055472 0.014608767 0.027640888 -0.000014828 -0.023862807 -0.001489334 0.000009793 0.032148125 -0.003584877 -0.000038860 -0.010619841 -0.044655730 -0.000075748 0.001954470 0.003531366 0.000017968 0.009017407 0.016533877 -0.000004181 -0.004646695 -0.008353874 -0.000005450 0.004883500 0.019944383 0.000028400 0.016979256 0.002545924 0.000013876 -0.000753388 0.018443299 -0.000045182 -0.028066701 0.000334982 0.000094334 -0.002411788 0.004645200 -0.000005552 0.001620754 -0.005585867 -0.000006449 -0.003112562 0.001368252 0.000004322 0.004516192 0.001174420 -0.000000090 0.051936113 0.016882560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2374.10311485913 -2374.10319482072 -0.000079961592 -2374.10317509054 0.000019730182 -2374.10321550704 -0.000040416505 -2374.10321663957 -0.000001132533 -2374.10321671129 -0.000000071717 -2374.10321673608 -0.000000024786 -2374.10321673695 -0.000000000876 -2374.10321673723 -0.000000000277 -2374.10321673722 0.000000000009 -2374.10321673718 0.000000000042 -2374.10321674 11 2.366412665307e+03 -8.670560287691e+03 2.401964232072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283782. IVT= 153832 IEndB= 153832 NGot= 4160749568 MDV= 3915162647 LenX= 3915162647 LenY= 3915118106 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.733680 -100.732052 -100.729957 -100.719784 -18.858507 -10.011103 -10.005393 -10.004168 -10.003864 -10.000105 -9.992514 -9.965880 -9.955825 -9.954545 -9.947088 -9.944939 -9.940685 -9.212609 -9.210681 -9.208791 -9.198779 -7.038528 -7.037281 -7.035082 -7.024670 -7.024547 -7.024198 -7.022487 -7.021690 -7.020677 -7.020042 -7.010794 -7.010326 -1.049903 -0.862606 -0.836535 -0.826540 -0.801925 -0.790700 -0.776605 -0.734732 -0.719340 -0.697521 -0.673470 -0.609737 -0.608667 -0.571359 -0.551468 -0.504190 -0.497583 -0.494278 -0.452171 -0.443522 -0.442417 -0.431669 -0.428597 -0.420616 -0.394684 -0.388856 -0.387465 -0.369100 -0.361853 -0.361067 -0.350365 -0.336302 -0.316360 -0.309669 -0.303297 -0.295791 -0.293052 -0.284794 -0.283054 -0.266588 -0.256745 -0.234343 -0.224765 -0.099119 -0.074379 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0.01666 0.00430 -0.03413 0.05305 -0.08606 -0.02702 -0.02186 -0.04244 -0.00046 0.00547 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97488 1.00969 1.09243 0.92483 1.80197 1.78285 1.80252 0.22703 0.22882 0.22768 0.91656 0.67067 0.91656 0.92961 0.57508 0.96887 0.74385 1.22399 0.97510 1.00934 1.09851 0.91478 1.80261 1.78173 1.80264 0.22685 0.22891 0.22752 0.92725 0.65669 0.91986 0.90209 0.55049 0.95785 0.74385 1.22400 0.97492 1.00979 1.09490 0.92331 1.78150 1.80312 1.80255 0.22892 0.22692 0.22767 0.65369 0.93224 0.91716 0.54685 0.93133 0.96643 0.74384 1.22401 0.97472 1.01015 1.09051 0.92770 1.78343 1.80155 1.80245 0.22874 0.22725 0.22782 0.67833 0.90964 0.91416 0.58863 0.92745 0.97556 1.13240 0.85923 0.95756 0.90563 0.97134 1.17977 1.26459 0.18207 0.33446 0.45313 1.17424 0.81382 0.74876 0.40899 0.91588 0.89436 0.83499 -0.14088 -0.29049 0.22309 1.17427 0.81386 0.75016 0.42413 0.90379 0.90989 0.82508 -0.12676 -0.13515 0.23039 1.17435 0.81377 0.76604 0.31127 0.85518 0.85076 0.85505 -0.17607 0.00054 0.19445 1.17441 0.81377 0.77111 0.35360 0.84158 0.86668 0.83898 -0.07385 0.02086 0.20552 1.17442 0.81387 0.73309 0.77764 0.93699 0.77057 0.84288 0.11823 -0.06464 0.25001 1.17438 0.81403 0.75232 0.56253 0.90397 0.95428 0.75381 0.04038 0.18171 0.22660 1.17432 0.81397 0.72280 0.77552 0.91654 0.79497 0.87369 0.06549 -0.06963 0.24850 1.17428 0.81410 0.74539 0.55949 0.89285 0.95582 0.80006 0.01644 0.14511 0.22226 1.17433 0.81405 0.74878 0.52442 0.91865 0.91151 0.79990 0.07728 0.09051 0.21806 1.17444 0.81395 0.73915 0.69082 0.77330 0.92781 0.84540 -0.07412 -0.03446 0.24767 1.17437 0.81410 0.75200 0.52810 0.93581 0.90305 0.77909 0.09970 -0.00072 0.23380 1.17451 0.81399 0.75060 0.65425 0.77196 0.93372 0.82306 -0.04785 -0.02950 0.25264 0.51105 0.21848 0.50566 0.20610 0.50552 0.21223 0.51026 0.22989 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 O C C C C C C C C C C C C H H H H -0.017896 0.049922 0.010849 -0.035931 -0.240179 0.417234 0.230342 0.354644 0.187351 -0.353050 -0.364005 -0.316165 -0.325813 -0.277502 -0.103941 -0.219290 -0.097371 0.270464 0.288244 0.282247 0.259846 0.00000 1.77019120e-01 6.93041930e-01 6.45000485e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4499 1.7615 0.0002 1.8181 -128.5675 -121.3071 -126.6384 -0.6846 0.0004 0.0004 -3.0632 4.1973 -1.1341 -0.6846 0.0004 0.0004 40.0933 11.9849 -0.0031 37.0425 34.5427 0.0034 18.0429 0.6830 -0.0006 0.0021 -7242.7262 -2152.0496 -135.9686 -11.2222 -0.0205 -17.9958 -0.0958 -0.0350 -0.1077 -1463.9925 -1237.1923 -404.5912 -0.0237 -0.0069 -10.5172 0 -2374.1032167 3.654E-9 3.989E-4 -2.2773938,3.12057,-0.8431762,-0.5090028,0.0003146,0.0002821 C01 [X(C12H4Cl4O1)] 0.1770191 0.6930419 0.0000645 @ 0.000194611 0.000536958 -0.000000462 0.000230286 0.000636377 0.000000151 0.000588268 0.000181631 0.000001336 0.000084361 -0.000059982 0.000000581 -0.000509651 0.000379969 -0.000004865 0.000732476 0.000450407 -0.000002404 -0.000410819 -0.001338325 -0.000000894 0.000521295 -0.000376202 0.000007173 -0.000205690 0.001130017 0.000002766 -0.000370819 -0.001206719 -0.000003432 -0.000037836 0.000317808 0.000005964 -0.000419969 -0.000217467 -0.000005152 0.000378191 -0.000400590 -0.000000567 -0.000428614 0.000266828 0.000000822 -0.000114207 -0.000522443 0.000002097 0.000430268 -0.000409562 -0.000003084 -0.000725992 0.000509111 0.000004014 0.000009695 -0.000080103 0.000000168 -0.000006168 0.000164012 -0.000001225 0.000221886 0.000010654 0.000000016 -0.000161571 0.000027621 -0.000003004 301.9397999999999 AuxInfo=1/0/N:16,11,13,14,17,7,10,15,9,6,12,8,4,1,3,2,5/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:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s9;s10;s3s12s14;s11;s4s13s16;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000051122 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H4Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.9397999999999 0 1 AuxInfo=1/0/N:16,11,13,14,17,7,10,15,9,6,12,8,4,1,3,2,5/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:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s9;s10;s3s12s14;s11;s4s13s16;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12393.inp" -scrdir="/scratch/" chk=000051122-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 000051122 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001327 0.000398 0.003408 0.001317 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.960230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.0802590544 210 472 210 76 76 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 0 301.9397999999999 AuxInfo=1/0/N:16,11,13,14,17,7,10,15,9,6,12,8,4,1,3,2,5/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:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s9;s10;s3s12s14;s11;s4s13s16;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466799 0.000000 5.531019 3.303729 0.000000 7.650084 8.347918 10.376902 0.000000 5.142408 3.138495 5.289838 5.271419 0.000000 2.802647 4.139500 4.636994 6.040331 2.345241 0.000000 3.430796 5.048291 6.058154 4.622954 2.351620 1.460639 0.000000 4.113842 2.781858 4.078388 6.301871 1.409267 1.429144 2.309954 0.000000 4.788830 4.535533 6.325027 4.054672 1.419850 2.304198 1.427186 2.247613 0.000000 1.813098 4.653766 4.087954 7.282002 3.645654 1.409748 2.666318 2.425044 3.707595 0.000000 3.542672 6.463593 7.289268 4.111832 3.667320 2.663207 1.415321 3.716948 2.442939 3.495579 0.000000 4.671086 1.796002 2.799448 7.654949 2.491071 2.497692 3.665322 1.402156 3.608767 2.858239 5.045863 0.000000 5.921797 5.580408 7.672277 2.780811 2.491157 3.659740 2.499539 3.601144 1.398541 5.040449 2.894004 4.909574 0.000000 2.779476 4.147406 2.771421 8.487745 4.188856 2.448211 3.881860 2.786960 4.660016 1.405791 4.865272 2.473030 6.051925 0.000000 4.104733 2.827255 1.807235 8.637163 3.730895 2.830511 4.253095 2.395160 4.607287 2.441423 5.486951 1.413541 5.985290 1.417352 0.000000 4.929073 7.245634 8.490495 2.789078 4.189240 3.867678 2.433600 4.651396 2.777435 4.862161 1.411291 6.045114 2.485114 6.199902 6.684307 0.000000 5.928111 6.854858 8.633141 1.818037 3.717569 4.225964 2.805195 4.583210 2.370180 5.466703 2.451300 5.967460 1.409632 6.671989 6.869156 1.417863 0.000000 2.912128 7.093050 7.452368 4.964364 4.539989 3.024305 2.189038 4.311497 3.445621 3.419852 1.092592 5.519704 3.986525 4.824499 5.697661 2.175400 3.442061 0.000000 6.919499 5.603822 8.079430 2.943135 2.791190 4.481790 3.490584 4.117532 2.185855 5.889514 3.985858 5.279983 1.091870 6.767499 6.500540 3.481823 2.199590 5.078392 0.000000 2.913006 5.002085 2.878011 9.442373 5.281275 3.440689 4.819427 3.879399 5.705984 2.177208 5.651714 3.453042 7.087870 1.092612 2.174834 7.033034 7.624587 5.435768 7.836973 0.000000 5.422918 8.329692 9.448783 2.897346 5.282523 4.811955 3.431363 5.701555 3.870309 5.660183 2.179436 7.084633 3.460250 7.040816 7.642461 1.093328 2.175176 2.513013 4.368131 7.794281 0.000000 C12H4Cl4O 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 0 301.9397999999999 AuxInfo=1/0/N:16,11,13,14,17,7,10,15,9,6,12,8,4,1,3,2,5/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:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s9;s10;s3s12s14;s11;s4s13s16;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5437029 0.1693781 0.1291457 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= 8001 NPrTT= 39146 LenC2= 6630 LenP2D= 21087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.03D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 190 190 190 191 191 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2373.89571452147 -2373.92958444821 -0.033869926747 -2374.04286934503 -0.113284896822 -2374.03222521516 0.010644129871 -2374.08844761732 -0.056222402160 -2374.10279608682 -0.014348469498 -2374.10305912288 -0.000263036060 -2374.10310027906 -0.000041156176 -2374.10310538959 -0.000005110528 -2374.10320598683 -0.000100597241 -2374.10320623916 -0.000000252333 -2374.10320590885 0.000000330314 -2374.10320634343 -0.000000434589 -2374.10320635159 -0.000000008154 -2374.10320635210 -0.000000000511 -2374.10320635210 -0.000000000005 -2374.10320635208 0.000000000021 -2374.10320635 17 2.366412719853e+03 -8.670560537196e+03 2.401964351936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283698. IVT= 153748 IEndB= 153748 NGot= 939524096 MDV= 693937259 LenX= 693937259 LenY= 693892718 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= 22155 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250136637. 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= 22155 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= 1.54D-14 1.52D-09 XBig12= 7.47D+02 1.91D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.54D-14 1.52D-09 XBig12= 1.18D+02 1.60D+00. 63 vectors produced by pass 2 Test12= 1.54D-14 1.52D-09 XBig12= 1.46D+00 1.70D-01. 63 vectors produced by pass 3 Test12= 1.54D-14 1.52D-09 XBig12= 3.39D-03 6.87D-03. 63 vectors produced by pass 4 Test12= 1.54D-14 1.52D-09 XBig12= 1.26D-06 1.02D-04. 21 vectors produced by pass 5 Test12= 1.54D-14 1.52D-09 XBig12= 2.42D-10 1.81D-06. 2 vectors produced by pass 6 Test12= 1.54D-14 1.52D-09 XBig12= 5.03D-14 5.61D-08. 1 vectors produced by pass 7 Test12= 1.54D-14 1.52D-09 XBig12= 2.97D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 339 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.215 1.973 187.305 0.004 0.012 60.065 547.286 7.089 409.383 0.009 0.028 87.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1264.300S 2017-05-16T06:01:36.000+02:00 -100.73368 -100.73206 -100.72996 -100.71978 -18.85851 -10.01110 -10.00539 -10.00417 -10.00386 -10.00010 -9.99251 -9.96588 -9.95582 -9.95454 -9.94709 -9.94494 -9.94068 -9.21261 -9.21068 -9.20879 -9.19878 -7.03853 -7.03728 -7.03508 -7.02467 -7.02455 -7.02420 -7.02249 -7.02169 -7.02068 -7.02004 -7.01079 -7.01032 -1.04990 -0.86260 -0.83653 -0.82654 -0.80193 -0.79070 -0.77660 -0.73473 -0.71934 -0.69752 -0.67347 -0.60974 -0.60867 -0.57136 -0.55147 -0.50419 -0.49758 -0.49428 -0.45217 -0.44352 -0.44242 -0.43167 -0.42860 -0.42062 -0.39468 -0.38886 -0.38746 -0.36910 -0.36185 -0.36107 -0.35037 -0.33630 -0.31636 -0.30967 -0.30330 -0.29579 -0.29305 -0.28479 -0.28306 -0.26659 -0.25675 -0.23434 -0.22477 -0.09912 -0.07438 -0.07266 -0.06115 -0.04048 -0.03912 -0.03259 0.00299 0.05379 0.05881 0.08796 0.09482 0.11471 0.11888 0.12635 0.13724 0.15138 0.16226 0.17703 0.18896 0.19697 0.21944 0.22825 0.23546 0.24924 0.25650 0.26997 0.27776 0.29172 0.30094 0.30197 0.30303 0.31823 0.32056 0.32998 0.34008 0.34604 0.35209 0.35338 0.35665 0.36206 0.37124 0.38201 0.38898 0.39607 0.39927 0.42222 0.42237 0.44138 0.44990 0.45926 0.48217 0.49332 0.49446 0.50939 0.51863 0.54521 0.55670 0.56171 0.57271 0.58854 0.61442 0.62710 0.63556 0.64199 0.66504 0.67148 0.67616 0.67806 0.67882 0.70132 0.72914 0.74089 0.75612 0.76705 0.77500 0.78862 0.82842 0.83528 0.84959 0.88175 0.90375 0.92320 0.94383 0.96411 0.96967 0.99600 1.00654 1.07415 1.07626 1.08749 1.10724 1.13375 1.14104 1.17653 1.22378 1.23579 1.30789 1.32780 1.40078 1.74580 5.83561 5.83644 5.85016 5.85886 5.86995 5.87443 5.88596 5.88976 5.89403 5.89710 5.91693 5.93953 8.72668 8.80946 8.84070 8.89442 22.19460 22.39717 22.48424 22.51052 22.53501 22.54536 22.59304 22.64466 22.67209 22.68378 22.74240 22.77596 41.50762 217.62054 217.71537 217.75023 217.81038 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 O C C C C C C C C C C C C H H H H -0.017878 0.049933 0.010831 -0.035928 -0.240176 0.417236 0.230330 0.354678 0.187386 -0.353091 -0.364012 -0.316208 -0.325831 -0.277491 -0.103923 -0.219287 -0.097370 0.270466 0.288243 0.282245 0.259844 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 O C C C C C C C C C C C C -0.017878 0.049933 0.010831 -0.035928 -0.240176 0.417236 0.230330 0.354678 0.187386 -0.353091 -0.093546 -0.316208 -0.037588 0.004754 -0.103923 0.040557 -0.097370 0.00000 1.87754474e-01 6.90247004e-01 6.42396799e-05 3.03215476e+02 1.97265765e+00 1.87305393e+02 3.95106140e-03 1.18620765e-02 6.00652931e+01 -0.0009 0.0014 0.0015 4.5278 5.0097 8.1043 46.6313 75.8147 94.0161 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 46.6297 75.8085 94.0079 99.1050 139.5308 166.6297 178.7302 215.6235 229.4167 260.0634 272.1427 315.3195 334.6051 366.4139 373.6203 392.0233 438.5189 502.7242 555.8508 560.9964 573.8510 578.1366 606.1244 622.6134 696.6630 718.0060 732.6666 758.2969 825.6441 831.8335 850.1395 860.6154 865.1743 915.1315 958.8120 1012.4486 1050.7535 1113.6195 1149.7052 1169.5721 1180.7135 1236.7974 1279.5172 1314.5686 1382.4327 1405.8129 1417.5145 1426.5548 1460.4436 1560.3915 1589.7273 1597.7407 1630.9563 3168.4464 3183.3472 3187.0022 3190.8826 21.7705 16.2447 6.0785 21.6721 10.3111 23.7911 30.2068 6.6046 12.2475 18.7169 7.7425 25.5120 7.4549 7.6377 8.2477 12.8220 3.1762 9.3166 4.9942 7.5568 9.4579 6.4398 6.2117 7.1626 7.7700 5.6634 11.2011 5.1672 1.4613 7.8715 1.3970 8.9615 1.4161 11.0556 1.3417 8.3402 1.8473 2.6775 1.7315 2.3249 5.5799 1.6222 2.4198 6.2006 5.6574 5.3331 4.4301 4.5665 3.9082 9.6375 9.0091 9.7875 9.4887 1.0889 1.0928 1.0970 1.0947 0.0279 0.0550 0.0317 0.1254 0.1183 0.3892 0.5685 0.1809 0.3798 0.7458 0.3378 1.4945 0.4918 0.6042 0.6783 1.1610 0.3599 1.3873 0.9091 1.4012 1.8350 1.2682 1.3446 1.6359 2.2218 1.7202 3.5426 1.7506 0.5869 3.2091 0.5949 3.9106 0.6245 5.4551 0.7267 5.0370 1.2017 1.9563 1.3485 1.8737 4.5832 1.4620 2.3342 6.3132 6.3702 6.2099 5.2447 5.4754 4.9113 13.8255 13.4146 14.7209 14.8711 6.4409 6.5244 6.5647 6.5668 0.0103 0.1337 0.4039 0.0309 0.0416 0.2433 0.0508 0.6069 0.9077 0.5246 0.0156 0.3845 0.6439 0.3862 0.0470 21.5654 11.0483 15.1801 4.7723 2.4016 6.3708 7.8787 4.9429 0.6919 10.3062 0.6722 20.6843 3.6453 40.2130 42.0364 22.2409 33.7786 29.0288 179.8352 0.5868 29.6032 29.2501 11.2924 66.8947 2.9333 7.2923 10.3195 21.6678 52.9356 51.9900 57.1068 11.3943 121.3548 14.2799 3.7096 22.5146 111.0118 11.9488 0.2628 1.7099 1.3043 1.7787 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.50 0.00 0.00 0.39 0.00 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