Gaussian 09 GINC-KIMIK2033 CBGUSER 000243365 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.46479999999985 0 1 AuxInfo=1/0/N:8,6,7,14,12,15,13,11,10,9,3,2,1,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s4;s1s10;s10;s2s12;s11;s3s13s14;s7;s7;s6;s6;s8;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-439.inp" -scrdir="/scratch/" chk=000243365.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 10 10 11 12 12 13 14 14 11 13 15 9 10 9 7 8 18 19 9 16 17 20 21 22 11 12 14 13 23 15 15 24 1.7069 1.711 1.7104 1.4169 1.3849 1.1964 1.5346 1.524 1.1092 1.1109 1.4962 1.1136 1.1142 1.0965 1.0966 1.0976 1.4078 1.3992 1.3949 1.3967 1.0914 1.403 1.3996 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 7 7 7 8 8 18 6 6 6 9 9 16 6 6 6 20 20 21 4 4 5 4 4 11 1 1 10 10 10 13 2 2 12 11 11 15 3 3 13 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 18 19 18 19 19 9 16 17 16 17 17 20 21 22 21 22 22 5 7 7 11 12 12 10 14 14 13 23 23 12 15 15 15 24 24 13 14 14 120.907 111.2305 109.8552 109.7243 110.0394 110.1564 105.6877 111.0191 110.8375 110.6706 110.7166 108.5556 104.8512 111.9757 111.9549 110.909 107.4756 107.16 107.0985 121.2027 105.9599 132.8303 121.057 117.3225 121.4232 119.054 120.816 120.1292 117.9999 120.3689 121.6304 119.3475 119.76 120.8921 118.7208 120.6423 120.6368 119.8023 119.3666 120.8311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 16 16 17 17 4 4 12 12 4 4 11 11 1 1 10 10 10 10 23 23 2 2 12 12 11 11 24 24 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 5 7 11 12 9 16 17 9 16 17 9 16 17 20 21 22 20 21 22 20 21 22 4 5 4 5 4 5 1 14 1 14 13 23 13 23 15 24 15 24 2 15 2 15 3 14 3 14 3 13 3 13 9.0473 -171.8053 58.1356 -126.8976 -176.0387 60.4753 -55.4192 61.879 -61.607 -177.5015 -53.8981 -177.3841 66.7214 -59.7716 61.0134 -179.425 62.2039 -177.0111 -57.4495 178.3386 -60.8764 58.6851 -148.7491 30.2565 -25.1939 153.8117 89.3889 -91.6055 -4.5541 175.1251 -179.3133 0.366 -174.7599 4.9209 0.1873 179.8681 179.1224 -0.7758 -0.5511 179.5507 179.6729 -0.5477 -0.0036 179.7758 0.098 -179.8569 -179.6804 0.3646 -179.76 0.1951 0.1381 -179.9067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 7260 NPrTT= 35319 LenC2= 6093 LenP2D= 19204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.77D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00292 0.00417 0.00616 0.01684 0.02032 0.02072 0.02078 0.02094 0.02118 0.02121 0.02125 0.02180 0.02929 0.03601 0.03654 0.04377 0.04854 0.05283 0.05528 0.05570 0.08199 0.09648 0.12098 0.13213 0.15921 0.15983 0.16001 0.16033 0.16098 0.17632 0.21882 0.22237 0.23214 0.24206 0.24611 0.24950 0.25000 0.25058 0.25509 0.26445 0.27033 0.29038 0.30072 0.31031 0.32194 0.32243 0.32509 0.32697 0.32823 0.33954 0.34068 0.34254 0.34493 0.34628 0.34830 0.34860 0.42055 0.42398 0.43125 0.45509 0.45902 0.46459 0.48689 0.50776 1.01172 RFO step: Lambda=-3.98469752D-08. 1 2 3 0.00160439 0.00000130 0.00000000 0.00000087 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.41773 3.41335 3.41270 2.72979 2.67508 2.34128 2.91657 2.91491 2.09121 2.08888 2.85796 2.08910 2.09711 2.09062 2.09068 2.08737 2.67108 2.66122 2.65758 2.66086 2.06521 2.66860 2.66531 2.06493 2.06895 1.94854 1.90843 1.90534 1.91949 1.92537 1.85421 1.97469 1.95008 1.92366 1.89827 1.86594 1.84482 1.94422 1.94089 1.93614 1.88026 1.87977 1.87977 2.13399 1.90172 2.24746 2.12408 2.06898 2.08794 2.09758 2.07967 2.10586 2.09463 2.08093 2.10762 2.06909 2.11822 2.09588 2.08466 2.10251 2.09600 2.11923 2.06659 2.09737 0.12571 -3.01267 1.32122 -1.89179 -3.06610 1.06761 -0.97805 1.08900 -1.06047 -3.10614 -0.93272 -3.08219 1.15533 -1.04037 1.05732 -3.13422 1.08132 -3.10417 -1.01253 3.12098 -1.06452 1.02713 -2.83235 0.31273 -0.65451 2.49057 1.32997 -1.80814 -0.05170 3.07692 -3.12112 0.00750 -3.07387 0.06650 -0.00217 3.13820 3.12222 -0.01461 -0.00653 3.13983 3.13822 -0.00402 -0.00213 3.13882 0.00169 -3.13727 -3.13924 0.00499 -3.13876 0.00028 -0.00192 3.13712 -0.00001 -0.00003 -0.00004 -0.00001 0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00013 -0.00015 0.00007 0.00017 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00013 -0.00007 0.00011 0.00000 -0.00002 0.00009 0.00001 -0.00017 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00007 -0.00005 0.00002 0.00012 -0.00014 -0.00002 0.00004 -0.00002 0.00006 0.00003 -0.00010 0.00004 0.00000 -0.00005 0.00019 0.00025 -0.00134 -0.00134 0.00011 0.00009 0.00014 0.00010 0.00008 0.00013 0.00012 0.00010 0.00015 0.00041 0.00041 0.00041 0.00040 0.00039 0.00040 0.00040 0.00040 0.00040 -0.00149 -0.00142 -0.00149 -0.00142 -0.00153 -0.00147 -0.00008 0.00004 -0.00008 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00009 -0.00005 -0.00003 0.00010 -0.00001 0.00008 -0.00002 -0.00012 -0.00011 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00006 -0.00003 -0.00003 -0.00003 0.00008 0.00001 -0.00007 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00008 -0.00004 0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00005 -0.00002 -0.00005 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00005 -0.00010 0.00004 0.00004 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00017 0.00010 -0.00023 -0.00032 0.00003 0.00005 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00003 0.00003 0.00005 0.00006 0.00006 0.00008 0.00008 0.00015 0.00007 0.00017 0.00009 0.00014 0.00005 0.00027 0.00003 0.00036 0.00013 0.00003 0.00006 -0.00005 -0.00003 -0.00033 -0.00026 -0.00010 -0.00003 0.00003 -0.00005 0.00000 -0.00007 0.00006 0.00000 0.00014 0.00008 -0.00006 0.00000 -0.00013 -0.00007 -0.00002 -0.00016 -0.00018 0.00004 0.00025 0.00000 -0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00007 -0.00018 -0.00011 0.00013 0.00000 -0.00008 0.00010 0.00001 -0.00025 -0.00003 0.00001 -0.00003 0.00004 0.00002 0.00000 0.00000 0.00002 0.00007 -0.00001 -0.00004 -0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00007 0.00001 0.00001 -0.00009 0.00007 0.00003 0.00005 -0.00008 0.00000 0.00016 -0.00016 -0.00002 0.00004 -0.00002 0.00007 0.00008 -0.00015 0.00004 0.00000 -0.00004 0.00036 0.00035 -0.00157 -0.00166 0.00014 0.00013 0.00013 0.00010 0.00010 0.00010 0.00012 0.00011 0.00011 0.00042 0.00043 0.00043 0.00043 0.00045 0.00045 0.00047 0.00048 0.00048 -0.00134 -0.00135 -0.00132 -0.00133 -0.00140 -0.00141 0.00018 0.00007 0.00028 0.00017 0.00003 0.00006 -0.00006 -0.00003 -0.00026 -0.00017 -0.00015 -0.00006 0.00013 -0.00006 0.00009 -0.00009 -0.00006 -0.00012 0.00013 0.00007 -0.00002 0.00003 -0.00011 -0.00006 3.41771 3.41319 3.41252 2.72982 2.67534 2.34128 2.91652 2.91489 2.09122 2.08887 2.85794 2.08911 2.09713 2.09063 2.09069 2.08737 2.67115 2.66104 2.65747 2.66098 2.06521 2.66853 2.66541 2.06494 2.06869 1.94851 1.90844 1.90531 1.91953 1.92539 1.85421 1.97469 1.95010 1.92373 1.89827 1.86589 1.84477 1.94422 1.94091 1.93612 1.88026 1.87976 1.87977 2.13406 1.90165 2.24748 2.12409 2.06889 2.08801 2.09761 2.07972 2.10578 2.09463 2.08109 2.10746 2.06906 2.11826 2.09586 2.08473 2.10259 2.09586 2.11926 2.06659 2.09733 0.12607 -3.01232 1.31965 -1.89345 -3.06596 1.06775 -0.97792 1.08910 -1.06037 -3.10604 -0.93260 -3.08207 1.15544 -1.03995 1.05775 -3.13379 1.08176 -3.10373 -1.01208 3.12145 -1.06404 1.02761 -2.83368 0.31138 -0.65583 2.48923 1.32857 -1.80955 -0.05152 3.07699 -3.12084 0.00767 -3.07384 0.06657 -0.00224 3.13817 3.12195 -0.01478 -0.00669 3.13977 3.13835 -0.00407 -0.00204 3.13872 0.00163 -3.13739 -3.13911 0.00506 -3.13878 0.00031 -0.00203 3.13706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.005220 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.012342e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 10 10 11 12 12 13 14 14 11 13 15 9 10 9 7 8 18 19 9 16 17 20 21 22 11 12 14 13 23 15 15 24 1.8086 1.8063 1.8059 1.4445 1.4156 1.239 1.5434 1.5425 1.1066 1.1054 1.5124 1.1055 1.1097 1.1063 1.1063 1.1046 1.4135 1.4083 1.4063 1.4081 1.0929 1.4122 1.4104 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 7 7 7 8 8 18 6 6 6 9 9 16 6 6 6 20 20 21 4 4 5 4 4 11 1 1 10 10 10 13 2 2 12 11 11 15 3 3 13 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 18 19 18 19 19 9 16 17 16 17 17 20 21 22 21 22 22 5 7 7 11 12 12 10 14 14 13 23 23 12 15 15 15 24 24 13 14 14 118.5418 111.6429 109.345 109.1679 109.9787 110.3155 106.2383 113.1413 111.7312 110.2176 108.7631 106.9104 105.7003 111.3954 111.2046 110.9326 107.7309 107.7026 107.703 122.2689 108.9607 128.7702 121.7006 118.5437 119.6301 120.1825 119.1563 120.6571 120.0134 119.2287 120.7579 118.5499 121.3649 120.0851 119.4422 120.4652 120.0921 121.4227 118.4068 120.1703 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 9 9 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 16 16 17 17 4 4 12 12 4 4 11 11 1 1 10 10 10 10 23 23 2 2 12 12 11 11 24 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 5 7 11 12 9 16 17 9 16 17 9 16 17 20 21 22 20 21 22 20 21 22 4 5 4 5 4 5 1 14 1 14 13 23 13 23 15 24 15 24 2 15 2 15 3 14 3 14 3 13 3 7.2026 -172.6133 75.7002 -108.3917 -175.6748 61.1698 -56.0383 62.395 -60.7604 -177.9685 -53.441 -176.5964 66.1955 -59.6089 60.5798 -179.5778 61.9553 -177.856 -58.0136 178.819 -60.9924 58.85 -162.2815 17.9181 -37.5007 142.6989 76.2019 -103.5985 -2.9622 176.2944 -178.8269 0.4298 -176.1196 3.8104 -0.1245 179.8055 178.8899 -0.837 -0.3743 179.8988 179.807 -0.2302 -0.1219 179.8409 0.0966 -179.7525 -179.8651 0.2858 -179.8378 0.0159 -0.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.46479999999985 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6PY 6PZ 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22403 0.97471 1.00897 1.09160 0.92404 1.79580 1.79083 1.80235 0.22715 0.22778 0.22717 0.84326 0.77776 0.92038 0.76546 0.66892 0.93916 0.74382 1.22404 0.97449 1.00965 1.09143 0.91887 1.79634 1.79041 1.80216 0.22715 0.22778 0.22742 0.84975 0.77302 0.91552 0.77475 0.65886 0.94728 0.74382 1.22404 0.97449 1.00965 1.09158 0.91798 1.78310 1.80374 1.80205 0.22825 0.22668 0.22742 0.68129 0.94282 0.91430 0.51021 0.92163 0.94369 1.13230 0.85933 0.94401 0.89491 0.99345 1.26723 1.19920 0.15751 0.45570 0.39256 1.13246 0.85916 0.97827 0.82871 1.29341 1.02596 1.09198 0.38644 0.33671 0.21014 1.17427 0.81434 0.72405 0.60219 0.85325 0.92604 0.88707 0.04320 0.20503 0.12336 1.17422 0.81419 0.72582 0.64467 0.85956 0.93236 0.90402 0.06544 0.21744 0.14950 1.17422 0.81436 0.72590 0.67587 0.88486 0.92454 0.91321 0.14955 0.22285 0.20705 1.17464 0.81384 0.81089 0.24819 0.88106 0.73233 0.83967 0.07243 0.13816 0.08576 1.17434 0.81397 0.77145 0.23736 0.77621 0.94077 0.85280 -0.05968 -0.27884 0.16553 1.17429 0.81392 0.74524 0.64795 0.90810 0.84953 0.86772 0.09684 0.00179 0.25535 1.17432 0.81405 0.75104 0.52864 0.90297 0.93916 0.80010 0.04538 0.19201 0.22031 1.17431 0.81395 0.74687 0.60592 0.90682 0.84897 0.86202 0.00544 -0.10598 0.23337 1.17433 0.81404 0.75039 0.50371 0.90012 0.93714 0.79781 -0.01120 0.11619 0.20517 1.17430 0.81395 0.74547 0.62693 0.81321 0.94108 0.86404 -0.03599 -0.03850 0.22959 0.50431 0.24320 0.50225 0.25543 0.51234 0.27560 0.51028 0.26124 0.51452 0.27134 0.51412 0.27138 0.51372 0.25813 0.50670 0.20743 0.50686 0.21361 -2.3902 0.2383 -1.4030 2.7817 -102.4030 -104.3418 -112.7899 -4.5510 3.1330 0.5019 4.1086 2.1698 -6.2784 -4.5510 3.1330 0.5019 -196.5085 4.5099 -9.2364 -42.2223 -9.8602 -1.4800 -40.1122 4.4123 -1.7389 -4.8952 -6404.1059 -1241.2190 -287.4306 -208.0681 76.6636 -181.5746 70.8819 92.2506 85.4868 -1266.5006 -1137.3395 -259.2609 32.7366 34.1660 -63.9574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.46479999999985 AuxInfo=1/0/N:8,6,7,14,12,15,13,11,10,9,3,2,1,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s4;s1s10;s10;s2s12;s11;s3s13s14;s7;s7;s6;s6;s8;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425762 0.000000 5.532572 3.293819 0.000000 3.088375 5.190717 6.039704 0.000000 3.523055 6.100467 6.665523 2.352176 0.000000 5.437075 8.405703 9.417467 3.778025 2.952618 0.000000 4.295061 7.382275 8.308357 2.406998 2.483733 1.543382 0.000000 6.515158 9.741723 10.806407 4.949205 4.460916 1.542502 2.552924 0.000000 3.387952 6.123741 6.898654 1.444541 1.238951 2.550282 1.512367 3.910503 0.000000 2.799886 4.090099 4.626031 1.415593 2.792955 4.988957 3.734190 6.271879 2.458596 0.000000 1.808583 4.617400 4.084174 2.470767 3.309369 5.719668 4.498200 6.987398 3.227525 1.413475 0.000000 4.108972 2.770613 4.120100 2.427388 3.652105 5.837685 4.688770 7.144776 3.442745 1.408258 2.439126 0.000000 4.619818 1.806268 2.813311 3.719786 4.686675 7.139281 6.018163 8.490830 4.686733 2.439172 2.811412 1.408065 0.000000 2.779759 4.122790 2.770220 3.752927 4.424489 7.042614 5.871836 8.358259 4.532351 2.450071 1.406331 2.826853 2.446525 0.000000 4.094783 2.812841 1.805925 4.234138 5.006650 7.662348 6.515793 9.026916 5.128235 2.820383 2.432494 2.443438 1.412164 1.410420 0.000000 4.891828 7.243210 8.501548 2.481154 3.259912 2.206271 1.105504 2.837030 2.141253 3.885779 4.862043 4.636983 6.028823 6.206122 6.696747 0.000000 3.908227 7.937801 8.519974 2.759104 3.059411 2.190291 1.109745 2.775060 2.120181 4.025830 4.513568 5.175939 6.437570 5.918399 6.749591 1.765686 0.000000 6.037976 8.109966 9.428728 4.005004 3.046008 1.106623 2.176734 2.184118 2.819598 5.124538 6.022706 5.734665 7.028557 7.265577 7.702493 2.544865 3.099678 0.000000 5.218109 8.666346 9.366930 4.137213 2.744903 1.105387 2.173526 2.187499 2.747321 5.169994 5.679047 6.115002 7.311645 6.949222 7.673946 3.106060 2.557389 1.769354 0.000000 6.984193 9.723812 11.042700 5.055682 4.991758 2.201884 2.819702 1.106310 4.252801 6.440138 7.301616 7.192679 8.583500 8.675567 9.242765 2.654571 3.122772 2.556791 3.114329 0.000000 6.290853 10.204031 10.997279 5.171146 4.814668 2.199503 2.824504 1.106342 4.210636 6.485226 7.026749 7.510177 8.826760 8.418164 9.226766 3.210533 2.590596 3.110533 2.552219 1.787015 0.000000 7.384422 10.508202 11.611475 5.887592 5.080037 2.194739 3.516283 1.104588 4.734493 7.158279 7.863568 7.983531 9.308927 9.205038 9.855607 3.847025 3.797894 2.523808 2.533612 1.785275 1.785306 0.000000 4.963225 2.903347 4.992710 2.635294 3.889971 5.676287 4.617063 6.919586 3.562295 2.163455 3.425794 1.092861 2.179662 3.919656 3.438757 4.369535 5.268098 5.417527 6.108802 6.837179 7.409498 7.727273 0.000000 2.912188 4.987282 2.889879 4.641432 5.127333 7.740015 6.603840 9.024764 5.310412 3.441535 2.174870 3.919562 3.436732 1.092712 2.174574 7.027946 6.520315 8.049327 7.537769 9.416581 8.987241 9.857376 5.012366 0.000000 0.7973934 0.1894206 0.1601121 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= 180 180 180 181 181 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 35319 LenC2= 6042 LenP2D= 18959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.41D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 179 179 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1915.81010031327 -1915.81048337628 -0.000383063007 -1916.01111502351 -0.200631647233 -1915.95856767872 0.052547344789 -1916.11564267470 -0.157074995973 -1916.11863284887 -0.002990174174 -1916.11959333929 -0.000960490416 -1916.11973189445 -0.000138555159 -1916.11973326479 -0.000001370348 -1916.11987785204 -0.000144587251 -1916.11987797427 -0.000000122225 -1916.11987779511 0.000000179164 -1916.11987819411 -0.000000399000 -1916.11987820682 -0.000000012711 -1916.11987820820 -0.000000001378 -1916.11987820831 -0.000000000112 -1916.11987820830 0.000000000004 -1916.11987820831 -0.000000000011 -1916.11987821 18 1.910791972421e+03 -7.108762986603e+03 1.992577408611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.40364235e-01 9.37690582e-02 -5.51963227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.023011848 -0.046906269 -0.000340568 0.026902911 0.041221665 -0.005218599 0.048288910 -0.009458698 0.006782443 -0.002170193 0.008675044 -0.018390821 0.004082339 -0.015898576 0.068182829 -0.000895778 -0.002446712 0.007046984 -0.011519458 0.000570003 -0.002525260 -0.006920848 0.001719904 0.001796712 -0.011050263 0.020372804 -0.057844288 0.006033018 0.003208088 0.000490560 0.018499308 0.027569648 -0.001948280 -0.001446062 -0.003447327 0.000180736 -0.019456948 -0.019540123 0.002205439 0.001600236 -0.003242716 0.001601741 -0.029656231 -0.000747083 -0.002919709 0.002931381 -0.003497877 0.005871815 0.000552661 0.001157029 0.003520052 0.000492633 -0.000791211 -0.001376330 0.000639310 0.001395125 -0.002511365 0.000801269 0.004341790 -0.004796653 -0.000376619 -0.006002898 -0.002370568 -0.003884755 0.001351460 0.003059957 -0.000616593 -0.000077763 -0.000285291 0.000181621 0.000474692 -0.000211537 0.068182829 0.016727212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1916.14344798477 -1916.14361067790 -0.000162693127 -1916.14361098147 -0.000000303573 -1916.14377485182 -0.000163870355 -1916.14377190873 0.000002943090 -1916.14377550352 -0.000003594784 -1916.14377546177 0.000000041745 -1916.14377551862 -0.000000056848 -1916.14377551918 -0.000000000557 -1916.14377551932 -0.000000000139 -1916.14377551933 -0.000000000010 -1916.14377552 11 1.909711030336e+03 -7.035231345360e+03 1.956422089801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.01555 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97492 1.00971 1.09302 0.92654 1.79618 1.78834 1.80272 0.22759 0.22838 0.22750 0.84208 0.74066 0.92089 0.81961 0.67522 0.96315 0.74384 1.22400 0.97487 1.00988 1.09434 0.92246 1.79661 1.78802 1.80260 0.22752 0.22837 0.22762 0.84825 0.73729 0.91830 0.81897 0.66542 0.96546 0.74385 1.22400 0.97487 1.00990 1.09447 0.92163 1.78202 1.80345 1.80176 0.22884 0.22697 0.22769 0.66066 0.93576 0.90749 0.55667 0.93934 0.94957 1.13238 0.85928 0.94761 0.91082 0.97449 1.28320 1.16851 0.17044 0.47548 0.38095 1.13255 0.85910 0.98146 0.85112 1.29647 1.00544 1.07130 0.40668 0.36123 0.21478 1.17428 0.81434 0.72459 0.60648 0.84358 0.92950 0.88627 0.03942 0.20196 0.12391 1.17424 0.81419 0.72758 0.64393 0.84333 0.93498 0.91080 0.06021 0.21496 0.15260 1.17425 0.81438 0.72438 0.68775 0.87547 0.91862 0.90969 0.14788 0.21994 0.20887 1.17476 0.81387 0.81274 0.28043 0.87084 0.70202 0.82680 0.07426 0.16204 0.06215 1.17438 0.81401 0.76950 0.27745 0.77153 0.93243 0.84240 -0.04386 -0.27515 0.16854 1.17444 0.81392 0.74157 0.70384 0.88571 0.81545 0.85215 0.08273 -0.02281 0.24759 1.17435 0.81406 0.75361 0.53098 0.89493 0.94057 0.79406 0.02399 0.18463 0.21982 1.17443 0.81398 0.74210 0.65654 0.88557 0.81727 0.85001 -0.00064 -0.10961 0.22820 1.17435 0.81406 0.75278 0.51489 0.89124 0.93978 0.79398 -0.01191 0.11657 0.20830 1.17444 0.81398 0.74147 0.67615 0.77888 0.92782 0.84497 -0.01677 -0.07230 0.22463 0.50658 0.24523 0.50328 0.24821 0.51283 0.27408 0.51178 0.25986 0.51065 0.27871 0.51035 0.27882 0.51054 0.26310 0.50518 0.21137 0.50534 0.20947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O C C C C C C C C C C H H H H H H H H H -0.004353 0.006157 0.011073 -0.303149 -0.180137 -0.344327 -0.476794 -0.681238 0.220102 0.568762 -0.294585 -0.330986 -0.057859 -0.194035 -0.093253 0.248199 0.248516 0.213089 0.228361 0.210636 0.210831 0.226354 0.283444 0.285193 0.00000 -1.01790629e+00 2.04706522e-02 -5.95862962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5873 0.0520 -1.5145 2.9984 -102.4716 -104.6046 -113.9393 -4.8261 2.6844 -1.1441 4.5336 2.4006 -6.9341 -4.8261 2.6844 -1.1441 -217.6433 6.3819 -9.5406 -46.6494 -10.8197 -2.0429 -44.0018 3.0538 -1.6643 -2.4322 -6631.7364 -1360.4283 -301.6614 -197.9661 7.2012 -154.2046 18.7819 25.2866 27.5359 -1320.8091 -1179.9779 -283.4297 8.8559 12.2453 -52.4771 0 -1916.1437755 9.45E-9 3.134E-5 3.3706006,1.7847578,-5.1553584,-3.5880731,1.9957853,-0.8505769 C01 [X(C10H9Cl3O2)] -1.0179063 0.0204707 -0.595863 @ 0.000005571 0.000012403 -0.000003443 -0.000023020 -0.000017975 0.000005142 -0.000034445 0.000010149 -0.000003967 -0.000102462 0.000025195 -0.000052595 0.000000938 -0.000002777 0.000024022 0.000002259 -0.000002940 -0.000000913 -0.000011436 0.000012440 0.000006015 0.000005887 -0.000008811 -0.000003204 0.000019610 -0.000014466 -0.000011108 0.000137575 0.000045902 0.000047880 0.000015772 -0.000040527 0.000011993 -0.000100049 -0.000047206 -0.000012299 0.000068361 0.000003689 0.000004674 -0.000070455 0.000004712 -0.000007562 0.000049919 0.000042131 0.000000574 0.000000574 -0.000003141 -0.000002085 0.000004950 -0.000009483 -0.000002741 -0.000001491 -0.000003262 0.000001691 0.000003029 -0.000006819 -0.000003319 -0.000000366 -0.000004458 -0.000003442 -0.000000915 -0.000006933 -0.000001149 0.000001750 -0.000004681 0.000000181 0.000012622 0.000011425 0.000003238 0.000015821 0.000005432 0.000002415 258.46479999999985 AuxInfo=1/0/N:8,6,7,14,12,15,13,11,10,9,3,2,1,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s4;s1s10;s10;s2s12;s11;s3s13s14;s7;s7;s6;s6;s8;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000243365 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.46479999999985 0 1 AuxInfo=1/0/N:8,6,7,14,12,15,13,11,10,9,3,2,1,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s4;s1s10;s10;s2s12;s11;s3s13s14;s7;s7;s6;s6;s8;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22319.inp" -scrdir="/scratch/" chk=000243365-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 000243365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000122 0.000039 0.104548 0.033929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.964375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.9544923579 192 432 192 68 68 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.46479999999985 AuxInfo=1/0/N:8,6,7,14,12,15,13,11,10,9,3,2,1,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s4;s1s10;s10;s2s12;s11;s3s13s14;s7;s7;s6;s6;s8;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425761 0.000000 5.532572 3.293818 0.000000 3.088375 5.190718 6.039704 0.000000 3.523056 6.100468 6.665523 2.352176 0.000000 5.437075 8.405703 9.417467 3.778024 2.952618 0.000000 4.295061 7.382275 8.308356 2.406997 2.483732 1.543382 0.000000 6.515158 9.741723 10.806407 4.949204 4.460915 1.542502 2.552924 0.000000 3.387951 6.123741 6.898654 1.444540 1.238951 2.550282 1.512367 3.910503 0.000000 2.799885 4.090099 4.626031 1.415593 2.792955 4.988957 3.734190 6.271878 2.458595 0.000000 1.808583 4.617400 4.084173 2.470768 3.309370 5.719668 4.498199 6.987398 3.227525 1.413475 0.000000 4.108971 2.770613 4.120099 2.427388 3.652106 5.837685 4.688770 7.144776 3.442745 1.408258 2.439126 0.000000 4.619818 1.806267 2.813311 3.719787 4.686676 7.139281 6.018163 8.490830 4.686733 2.439172 2.811412 1.408065 0.000000 2.779758 4.122790 2.770220 3.752927 4.424490 7.042614 5.871835 8.358259 4.532351 2.450071 1.406331 2.826853 2.446525 0.000000 4.094783 2.812840 1.805925 4.234139 5.006651 7.662348 6.515792 9.026916 5.128235 2.820384 2.432493 2.443437 1.412164 1.410420 0.000000 4.891829 7.243211 8.501548 2.481154 3.259912 2.206270 1.105505 2.837030 2.141254 3.885780 4.862044 4.636983 6.028823 6.206123 6.696747 0.000000 3.908227 7.937801 8.519974 2.759104 3.059411 2.190291 1.109745 2.775060 2.120181 4.025830 4.513568 5.175939 6.437570 5.918399 6.749591 1.765686 0.000000 6.037976 8.109966 9.428728 4.005003 3.046007 1.106623 2.176735 2.184118 2.819598 5.124538 6.022706 5.734665 7.028557 7.265578 7.702493 2.544865 3.099678 0.000000 5.218109 8.666346 9.366929 4.137212 2.744902 1.105387 2.173526 2.187499 2.747321 5.169993 5.679048 6.115002 7.311645 6.949222 7.673946 3.106060 2.557389 1.769354 0.000000 6.984193 9.723813 11.042700 5.055681 4.991757 2.201884 2.819703 1.106310 4.252802 6.440138 7.301616 7.192679 8.583500 8.675568 9.242765 2.654571 3.122772 2.556791 3.114329 0.000000 6.290853 10.204032 10.997280 5.171146 4.814668 2.199503 2.824505 1.106343 4.210637 6.485226 7.026749 7.510178 8.826761 8.418164 9.226766 3.210533 2.590596 3.110534 2.552220 1.787015 0.000000 7.384423 10.508203 11.611475 5.887592 5.080037 2.194739 3.516284 1.104588 4.734493 7.158279 7.863569 7.983532 9.308928 9.205039 9.855607 3.847025 3.797894 2.523808 2.533612 1.785276 1.785306 0.000000 4.963225 2.903347 4.992710 2.635294 3.889971 5.676287 4.617062 6.919586 3.562295 2.163456 3.425793 1.092861 2.179662 3.919656 3.438756 4.369535 5.268097 5.417527 6.108802 6.837179 7.409498 7.727273 0.000000 2.912187 4.987282 2.889880 4.641432 5.127334 7.740015 6.603839 9.024763 5.310412 3.441535 2.174870 3.919563 3.436732 1.092712 2.174575 7.027946 6.520315 8.049327 7.537768 9.416581 8.987240 9.857377 5.012365 0.000000 C10H9Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.46479999999985 AuxInfo=1/0/N:8,6,7,14,12,15,13,11,10,9,3,2,1,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s4;s1s10;s10;s2s12;s11;s3s13s14;s7;s7;s6;s6;s8;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7973936 0.1894206 0.1601121 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= 7260 NPrTT= 35319 LenC2= 6042 LenP2D= 18959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.41D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 180 181 181 181 181 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1915.84627601014 -1915.78589694892 0.060379061226 -1915.99215655356 -0.206259604643 -1915.96568792097 0.026468632591 -1916.12927464944 -0.163586728475 -1916.14171956075 -0.012444911311 -1916.14334036512 -0.001620804364 -1916.14365830744 -0.000317942324 -1916.14367311054 -0.000014803100 -1916.14367671409 -0.000003603551 -1916.14371766446 -0.000040950368 -1916.14371769764 -0.000000033177 -1916.14371766931 0.000000028332 -1916.14371807859 -0.000000409281 -1916.14371808698 -0.000000008391 -1916.14371808747 -0.000000000488 -1916.14371808754 -0.000000000075 -1916.14371808752 0.000000000026 -1916.14371808752 -0.000000000003 -1916.14371809 19 1.909711167064e+03 -7.035231871413e+03 1.956422493904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254493. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.12D-14 1.33D-09 XBig12= 3.23D+02 9.54D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 8.41D+01 1.93D+00. 72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 7.87D-01 1.63D-01. 72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 1.72D-03 4.76D-03. 59 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 4.02D-07 5.39D-05. 10 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 2.71D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 4.82D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.890 13.726 141.378 -9.075 4.098 80.885 330.707 34.872 270.104 -26.695 15.293 151.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1078.400S 2018-01-21T00:31:56.000+01:00 -100.72860 -100.72638 -100.72591 -18.83111 -18.78621 -10.05176 -10.00629 -10.00021 -9.99962 -9.99775 -9.95508 -9.95211 -9.92791 -9.90848 -9.89417 -9.20743 -9.20526 -9.20480 -7.03358 -7.03152 -7.03105 -7.01925 -7.01891 -7.01713 -7.01669 -7.01653 -7.01607 -1.03298 -0.96509 -0.85757 -0.82042 -0.79799 -0.77174 -0.74168 -0.71072 -0.68588 -0.65773 -0.60170 -0.59095 -0.54793 -0.52559 -0.48713 -0.47263 -0.46111 -0.44148 -0.43795 -0.42599 -0.41830 -0.39951 -0.39704 -0.38780 -0.37542 -0.37108 -0.36291 -0.34401 -0.33642 -0.32434 -0.31531 -0.31196 -0.30051 -0.29959 -0.29232 -0.28964 -0.28561 -0.27934 -0.25647 -0.24773 -0.23238 -0.07976 -0.07459 -0.06620 -0.06387 -0.03408 0.00044 0.05359 0.06979 0.07749 0.09458 0.11445 0.11951 0.12685 0.13683 0.14535 0.15434 0.16553 0.16738 0.17544 0.18253 0.19868 0.20704 0.21071 0.22560 0.23125 0.25124 0.26327 0.26670 0.26956 0.27398 0.29502 0.30432 0.31482 0.31638 0.32479 0.33376 0.33897 0.35035 0.35608 0.35909 0.36415 0.37482 0.37686 0.38857 0.39836 0.40978 0.43388 0.44375 0.46918 0.47962 0.49035 0.49561 0.50171 0.51216 0.53556 0.56985 0.57428 0.61530 0.61834 0.63241 0.64324 0.66417 0.66780 0.68094 0.69652 0.70154 0.72135 0.73732 0.76769 0.79717 0.82847 0.84764 0.85254 0.87827 0.89019 0.89983 0.91201 0.94058 0.94788 0.95486 0.97370 0.99971 1.01533 1.03748 1.05385 1.07214 1.09479 1.11726 1.14147 1.17562 1.19712 1.24535 1.27140 1.35773 1.40340 1.66518 1.73410 5.83601 5.83892 5.86470 5.87369 5.87486 5.88973 5.89878 5.90695 5.94058 8.70038 8.84415 8.88965 22.21915 22.36937 22.46353 22.53179 22.54139 22.60740 22.61708 22.63553 22.64780 22.74052 41.51295 41.52890 217.59163 217.75217 217.80491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O C C C C C C C C C C H H H H H H H H H -0.004346 0.006120 0.011062 -0.303144 -0.180127 -0.344271 -0.476787 -0.681241 0.220033 0.568897 -0.294653 -0.331005 -0.057820 -0.194083 -0.093234 0.248192 0.248511 0.213083 0.228350 0.210632 0.210827 0.226352 0.283443 0.285211 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 Cl Cl Cl O O C C C C C C C C C C -0.004346 0.006120 0.011062 -0.303144 -0.180127 0.097161 0.019916 -0.033430 0.220033 0.568897 -0.294653 -0.047562 -0.057820 0.091127 -0.093234 0.00000 1.01089349e+00 -1.17011009e-01 -5.96764467e-01 2.11890051e+02 1.37259537e+01 1.41377988e+02 -9.07473579e+00 4.09842603e+00 8.08853806e+01 -13.7113 -8.0888 -5.2306 -0.0022 0.0020 0.0026 11.0900 27.4499 36.1721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.9161 27.1656 36.1525 45.3028 81.4993 92.9385 137.2233 162.4885 178.3713 192.9065 224.8046 236.3190 264.8798 271.9501 312.5174 343.5325 359.3517 418.8039 446.5623 493.5076 532.8089 552.9289 584.0115 650.2552 661.2573 691.0775 720.8626 737.2984 818.2504 856.4199 863.9664 876.4230 887.3346 918.4376 1027.0840 1042.9525 1061.8041 1100.5186 1104.4193 1122.3632 1204.8966 1218.3442 1226.3764 1277.2862 1293.9589 1329.6468 1357.5405 1361.9985 1394.9269 1437.1639 1438.9576 1473.1433 1479.9417 1484.9869 1563.1150 1580.0843 1694.3178 2975.7914 2982.7837 3001.8784 3038.5928 3056.1348 3079.5124 3080.6842 3181.4139 3183.5514 2.0321 3.2056 8.3619 9.3011 8.8636 3.5472 5.7180 8.1232 28.2895 9.3074 6.8552 1.0797 6.8511 10.2293 21.1538 3.8695 8.7532 7.8010 3.2668 5.2462 3.9659 7.0412 9.4441 8.1144 4.9087 6.8747 3.0916 1.3241 5.8869 1.5089 1.3434 2.2398 1.9622 2.8744 5.4286 2.9542 3.3847 1.6145 1.7366 2.2510 5.1016 1.3354 1.2538 1.2122 1.2886 8.3610 1.6748 10.2165 1.2124 1.1802 2.5585 1.0540 1.0432 1.0756 10.4456 8.1326 10.9809 1.0363 1.0645 1.0611 1.0961 1.0987 1.1018 1.0989 1.0927 1.0935 0.0000 0.0014 0.0064 0.0112 0.0347 0.0181 0.0634 0.1264 0.5303 0.2041 0.2041 0.0355 0.2832 0.4457 1.2173 0.2691 0.6660 0.8062 0.3838 0.7528 0.6633 1.2683 1.8978 2.0215 1.2646 1.9345 0.9466 0.4241 2.3222 0.6521 0.5908 1.0136 0.9103 1.4286 3.3740 1.8933 2.2483 1.1521 1.2480 1.6707 4.3637 1.1679 1.1110 1.1652 1.2712 8.7093 1.8185 11.1662 1.3899 1.4362 3.1212 1.3476 1.3461 1.3975 15.0371 11.9631 18.5728 5.4069 5.5803 5.6334 5.9628 6.0460 6.1564 6.1450 6.5160 6.5297 0.1224 0.6044 0.1455 0.3645 0.3571 1.8826 0.5086 0.1094 0.2886 2.4597 0.1378 0.0721 9.3396 2.9379 0.7158 0.2841 0.9899 3.6552 16.1719 4.7285 2.0086 24.4838 2.5836 27.0495 1.0418 5.0848 8.7889 12.0801 72.4221 2.5433 3.3228 19.4986 30.5668 142.1506 257.4756 183.4648 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