Gaussian 09 GINC-KIMIK2068 CBGUSER 000255507 EM64L-G09RevD.01 13-Feb-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 249.02919999999983 0 1 AuxInfo=1/0/N:6,8,9,13,14,7,10,15,16,12,11,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s3s6;s7;s9;s3s4s7;s5s10;s10;s12;s1s13;s2s14s15;s6;s6;s8;s8;s9;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9652.inp" -scrdir="/scratch/" chk=000255507.chk nprocshared=4 mem=3GB #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 000255507 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 8 11 11 12 24 25 7 8 17 18 9 11 19 20 10 21 12 13 14 15 22 16 23 16 1.7126 1.7163 1.4638 1.3914 1.2036 1.4062 1.0123 1.0138 1.505 1.5385 1.1067 1.1075 1.3382 1.4917 1.1018 1.1012 1.4688 1.1013 1.4213 1.4056 1.4197 1.3922 1.0931 1.3856 1.0901 1.4038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 12 12 24 7 7 7 8 8 17 6 6 9 3 3 3 6 6 19 7 7 10 9 9 12 3 3 4 5 5 10 10 10 15 12 12 16 1 1 13 2 2 14 3 5 5 5 6 6 6 6 6 6 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 16 16 16 11 24 25 25 8 17 18 17 18 18 9 11 11 6 19 20 19 20 20 10 21 21 12 13 13 4 7 7 10 14 14 15 22 22 16 23 23 13 16 16 14 15 15 110.7344 116.6148 116.0035 110.9735 104.7189 111.7714 111.2347 111.44 111.5995 106.1986 125.0569 107.2785 127.6335 106.9664 105.3765 104.8562 113.8257 114.1921 110.7344 127.6016 119.1159 113.2125 124.2896 116.4536 119.2364 118.2925 109.5807 132.0485 121.7275 118.4051 119.5991 120.6553 119.9012 119.4403 119.716 120.1328 120.1512 119.9411 120.1535 119.9054 119.584 119.534 120.882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 11 8 8 24 24 25 25 8 8 17 17 18 18 7 7 7 17 17 17 18 18 18 6 6 11 11 6 6 9 9 7 7 21 21 9 9 13 13 9 9 12 12 5 5 10 10 10 10 22 22 12 12 23 23 1 1 13 13 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 19 20 4 7 10 14 10 14 9 11 9 11 9 11 3 19 20 3 19 20 3 19 20 10 21 10 21 3 4 3 4 12 13 12 13 5 14 5 14 15 22 15 22 16 23 16 23 1 16 1 16 2 15 2 15 2 14 2 14 3.9468 -117.5142 125.5606 -175.6588 1.5088 -28.6709 157.3044 -162.292 23.6833 -169.6459 8.4541 -48.8571 129.2429 69.6631 -112.2368 -7.6154 108.3469 -123.1421 -128.6235 -12.6613 115.8497 112.8333 -131.2044 -2.6934 174.6516 -2.0842 -3.0573 -179.7931 -6.474 170.1667 171.562 -11.7972 61.123 -120.5342 -121.9798 56.363 5.1751 179.1301 -173.1246 0.8304 -179.3168 1.3347 -0.8858 179.7657 173.788 -6.1642 -0.3674 179.6804 -179.4963 0.4694 -0.1448 179.8209 179.9479 -0.0552 -0.1 179.897 -0.0284 179.9747 -179.994 0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6564 LenP2D= 21523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.90D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00799 0.01091 0.01427 0.01589 0.01783 0.01855 0.01922 0.02043 0.02052 0.02087 0.02103 0.02127 0.02150 0.02183 0.02640 0.03572 0.04330 0.05137 0.05390 0.06030 0.08288 0.09044 0.11197 0.11463 0.11835 0.15437 0.15974 0.16019 0.16102 0.18797 0.21604 0.23133 0.23553 0.23887 0.24316 0.24708 0.24931 0.25008 0.25155 0.26397 0.27397 0.28954 0.29415 0.32257 0.32842 0.32942 0.33477 0.33531 0.33566 0.34186 0.34275 0.34571 0.34899 0.35638 0.37069 0.40006 0.40932 0.43475 0.44494 0.45210 0.45682 0.45922 0.47008 0.48284 0.51452 0.57071 1.00663 1.71957 RFO step: Lambda=-7.67076549D-08. 1 2 0.00078018 0.00000045 0.00000198 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.42567 3.41776 2.82618 2.66034 2.37985 2.59763 1.96921 1.92733 2.89411 2.91872 2.08488 2.09132 2.61643 2.80005 2.08630 2.07883 2.77041 2.08337 2.74814 2.71413 2.71147 2.63632 2.07006 2.63626 2.06881 2.67917 1.91643 2.11080 2.05690 2.03926 1.80969 1.96949 1.92302 1.95302 1.92886 1.88003 2.10620 1.86634 2.30848 1.83625 1.86893 1.86383 1.96780 1.99830 1.91918 2.44771 1.92666 1.90877 2.26210 1.97517 2.04123 2.07472 1.91500 2.29329 2.15699 2.05820 2.06664 2.15768 2.06759 2.05791 2.13224 2.07491 2.07599 2.08685 2.12504 2.07117 2.07204 2.11400 2.09714 0.30471 -1.79285 2.43505 3.02135 -0.10258 -0.49254 2.70611 3.07138 -0.01316 -2.75918 0.32012 -0.64252 2.43678 1.45959 -1.74430 -0.37376 1.65716 -2.41447 -2.50145 -0.47052 1.74103 1.68661 -2.56565 -0.35410 -3.05709 0.09581 0.16506 -2.96522 -0.14545 3.01677 2.92373 -0.19724 0.41004 -2.84015 -2.74279 0.29021 -0.05501 3.02926 -3.08459 -0.00031 -3.06657 0.07750 -0.01879 3.12528 3.09852 -0.05384 0.01097 -3.14139 -3.13198 0.02672 0.00715 -3.11734 3.13770 -0.00336 0.00688 -3.13417 0.00296 -3.13918 3.12706 -0.01508 -0.00005 -0.00002 0.00001 0.00000 -0.00006 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00004 0.00001 -0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00003 0.00009 0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00007 -0.00004 0.00005 0.00017 0.00003 0.00001 0.00004 0.00000 -0.00003 -0.00005 -0.00004 0.00002 0.00000 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00005 -0.00008 0.00009 -0.00001 -0.00004 -0.00005 0.00010 -0.00009 0.00005 0.00004 -0.00003 -0.00004 0.00007 -0.00005 -0.00004 0.00010 -0.00005 0.00003 0.00002 -0.00006 0.00003 0.00003 -0.00012 -0.00011 -0.00015 0.00042 0.00007 -0.00002 0.00003 -0.00053 -0.00048 0.00008 -0.00007 0.00011 -0.00004 0.00008 -0.00007 0.00013 0.00012 0.00016 0.00009 0.00009 0.00013 0.00018 0.00018 0.00021 -0.00028 -0.00015 -0.00008 0.00005 0.00001 -0.00040 -0.00017 -0.00059 0.00038 0.00034 0.00025 0.00020 0.00005 0.00000 0.00009 0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00011 -0.00006 -0.00006 -0.00001 0.00005 0.00004 0.00004 0.00003 0.00005 0.00006 0.00001 0.00002 -0.00005 -0.00006 -0.00004 -0.00005 -0.00014 -0.00007 0.00006 0.00002 -0.00006 -0.00006 -0.00004 0.00001 -0.00007 -0.00003 -0.00001 0.00003 0.00004 0.00006 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00001 0.00003 -0.00004 0.00012 -0.00013 0.00006 -0.00009 0.00005 -0.00001 0.00013 -0.00002 -0.00005 0.00000 -0.00009 0.00009 -0.00013 -0.00001 -0.00003 0.00017 -0.00005 0.00003 -0.00012 -0.00011 0.00022 -0.00008 0.00011 -0.00003 -0.00001 -0.00006 0.00007 0.00009 -0.00009 0.00001 0.00004 -0.00011 0.00007 0.00000 -0.00008 0.00008 0.00007 -0.00005 -0.00001 0.00007 -0.00007 0.00000 0.00051 0.00039 0.00037 -0.00004 0.00015 -0.00032 -0.00049 -0.00046 -0.00063 0.00108 0.00104 0.00120 0.00116 0.00117 0.00112 -0.00094 -0.00094 -0.00079 -0.00101 -0.00101 -0.00087 -0.00101 -0.00102 -0.00087 0.00040 0.00023 0.00046 0.00029 -0.00076 -0.00054 -0.00082 -0.00060 -0.00013 -0.00011 0.00004 0.00006 0.00000 0.00017 -0.00002 0.00014 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00021 -0.00019 -0.00037 -0.00018 -0.00015 -0.00015 -0.00012 0.00005 0.00007 0.00023 0.00025 0.00014 0.00013 0.00012 0.00010 -0.00013 -0.00005 0.00010 0.00003 -0.00009 -0.00008 0.00002 -0.00002 -0.00007 -0.00004 0.00000 0.00004 0.00007 0.00006 -0.00002 -0.00001 -0.00010 0.00000 0.00002 0.00008 0.00009 -0.00005 -0.00001 -0.00005 -0.00002 0.00006 0.00003 0.00008 -0.00009 0.00023 -0.00005 0.00005 0.00003 0.00013 -0.00006 -0.00010 -0.00004 -0.00006 0.00009 -0.00017 0.00001 -0.00003 0.00018 -0.00006 0.00005 -0.00005 -0.00012 0.00017 -0.00015 0.00020 -0.00005 -0.00005 -0.00012 0.00017 -0.00001 -0.00004 0.00005 0.00001 -0.00015 0.00014 -0.00005 -0.00012 0.00017 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00039 0.00027 0.00022 0.00039 0.00022 -0.00035 -0.00046 -0.00099 -0.00111 0.00117 0.00097 0.00132 0.00112 0.00124 0.00105 -0.00081 -0.00082 -0.00064 -0.00092 -0.00092 -0.00074 -0.00083 -0.00084 -0.00066 0.00012 0.00008 0.00038 0.00035 -0.00075 -0.00095 -0.00099 -0.00118 0.00025 0.00023 0.00029 0.00026 0.00005 0.00017 0.00007 0.00018 0.00002 0.00000 -0.00001 -0.00003 -0.00014 -0.00027 -0.00025 -0.00038 -0.00013 -0.00011 -0.00011 -0.00009 0.00011 0.00013 0.00024 0.00026 0.00010 0.00007 0.00008 0.00005 3.42554 3.41771 2.82628 2.66037 2.37975 2.59754 1.96923 1.92732 2.89404 2.91868 2.08488 2.09136 2.61649 2.80012 2.08628 2.07882 2.77031 2.08337 2.74816 2.71422 2.71156 2.63628 2.07005 2.63621 2.06880 2.67923 1.91646 2.11088 2.05682 2.03949 1.80964 1.96955 1.92305 1.95315 1.92881 1.87993 2.10616 1.86627 2.30858 1.83608 1.86894 1.86380 1.96798 1.99824 1.91924 2.44766 1.92654 1.90895 2.26194 1.97537 2.04119 2.07468 1.91489 2.29345 2.15698 2.05816 2.06669 2.15769 2.06744 2.05805 2.13218 2.07479 2.07616 2.08686 2.12502 2.07117 2.07205 2.11396 2.09717 0.30510 -1.79257 2.43527 3.02173 -0.10236 -0.49288 2.70565 3.07038 -0.01427 -2.75801 0.32109 -0.64120 2.43790 1.46083 -1.74325 -0.37457 1.65634 -2.41511 -2.50236 -0.47145 1.74028 1.68578 -2.56649 -0.35476 -3.05698 0.09589 0.16544 -2.96488 -0.14620 3.01582 2.92274 -0.19842 0.41029 -2.83992 -2.74250 0.29047 -0.05496 3.02943 -3.08452 -0.00013 -3.06655 0.07750 -0.01880 3.12525 3.09838 -0.05411 0.01072 3.14141 -3.13211 0.02661 0.00704 -3.11743 3.13780 -0.00323 0.00712 -3.13391 0.00306 -3.13911 3.12713 -0.01503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000020 0.003300 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289420e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 8 11 11 12 24 25 7 8 17 18 9 11 19 20 10 21 12 13 14 15 22 16 23 16 1.8128 1.8086 1.4956 1.4078 1.2594 1.3746 1.0421 1.0199 1.5315 1.5445 1.1033 1.1067 1.3846 1.4817 1.104 1.1001 1.466 1.1025 1.4543 1.4363 1.4348 1.3951 1.0954 1.3951 1.0948 1.4178 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 12 12 24 7 7 7 8 8 17 6 6 9 3 3 3 6 6 19 7 7 10 9 9 12 3 3 4 5 5 10 10 10 15 12 12 16 1 1 13 2 2 14 3 5 5 5 6 6 6 6 6 6 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 16 16 16 11 24 25 25 8 17 18 17 18 18 9 11 11 6 19 20 19 20 20 10 21 21 12 13 13 4 7 7 10 14 14 15 22 22 16 23 23 13 16 16 14 15 15 109.8031 120.9402 117.8519 116.841 103.6878 112.8437 110.1809 111.8998 110.5158 107.7179 120.6766 106.9333 132.2664 105.2096 107.0818 106.7896 112.7468 114.4939 109.9612 140.2437 110.3893 109.3647 129.6085 113.1689 116.9541 118.8729 109.7216 131.3957 123.5862 117.9259 118.4099 123.6259 118.4643 117.9097 122.1681 118.8836 118.9454 119.5675 121.7559 118.669 118.7194 121.1235 120.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 11 11 11 8 8 24 24 25 25 8 8 17 17 18 18 7 7 7 17 17 17 18 18 18 6 6 11 11 6 6 9 9 7 7 21 21 9 9 13 13 9 9 12 12 5 5 10 10 10 10 22 22 12 12 23 23 1 1 13 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 19 20 4 7 10 14 10 14 9 11 9 11 9 11 3 19 20 3 19 20 3 19 20 10 21 10 21 3 4 3 4 12 13 12 13 5 14 5 14 15 22 15 22 16 23 16 23 1 16 1 16 2 15 2 15 2 14 2 17.4584 -102.7225 139.5183 173.1105 -5.8771 -28.2204 155.0487 175.9769 -0.7539 -158.0892 18.3417 -36.8136 139.6173 83.6283 -99.9408 -21.4149 94.9483 -138.3392 -143.3223 -26.9591 99.7535 96.6356 -147.0012 -20.2886 -175.1586 5.4893 9.4572 -169.8949 -8.3339 172.8479 167.5171 -11.3011 23.4934 -162.7285 -157.1503 16.6277 -3.1521 173.5639 -176.734 -0.018 -175.7014 4.4406 -1.0764 179.0656 177.5324 -3.0848 0.6285 180.0114 -179.4493 1.5307 0.4094 -178.6106 179.7769 -0.1925 0.3944 -179.575 0.1696 -179.8617 179.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6,8,9,13,14,7,10,15,16,12,11,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s3s6;s7;s9;s3s4s7;s5s10;s10;s12;s1s13;s2s14s15;s6;s6;s8;s8;s9;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110133 0.000000 7.858980 8.321687 0.000000 6.442097 6.318238 2.229830 0.000000 5.923440 5.108369 4.587211 2.938431 0.000000 7.390042 8.386668 2.413245 3.595705 4.639383 0.000000 6.174190 6.921781 2.356276 2.465522 3.346233 1.504968 0.000000 8.299396 9.134870 1.463766 3.470099 5.304568 1.538459 2.410047 0.000000 5.128073 5.990746 3.645698 3.125764 2.990329 2.523763 1.338220 3.704131 0.000000 4.004585 4.525101 4.476967 3.186113 2.469757 3.915278 2.519279 4.895497 1.468778 0.000000 6.644539 6.978920 1.391359 1.203638 3.338509 2.413199 1.491662 2.349590 2.540402 3.145911 0.000000 4.522656 4.006665 4.847816 3.075888 1.406196 4.745124 3.290034 5.535938 2.555333 1.421332 3.464567 0.000000 2.692842 3.994719 5.449307 4.216451 3.735676 4.803140 3.541212 5.800682 2.443855 1.405609 4.194692 2.438744 0.000000 3.997667 2.685901 6.044921 4.051435 2.427418 6.112070 4.631805 6.848133 3.833390 2.455434 4.667016 1.419714 2.809158 0.000000 1.712611 2.700328 6.515230 4.955071 4.211519 6.133701 4.791232 7.040385 3.739622 2.430961 5.210981 2.810050 1.392220 2.426381 0.000000 2.705347 1.716343 6.764868 4.877914 3.693382 6.682566 5.227379 7.488019 4.275088 2.808810 5.399886 2.426079 2.420257 1.385633 1.403778 0.000000 7.268341 8.663670 3.230969 4.404072 5.415862 1.106675 2.173741 2.199149 2.824744 4.228518 3.240303 5.295154 4.834987 6.598295 6.212940 6.969630 0.000000 8.001289 8.850134 3.126040 4.219436 4.716694 1.107545 2.167716 2.201815 2.938381 4.350758 3.118648 5.044961 5.354497 6.456445 6.676598 7.138874 1.770662 0.000000 8.499358 9.596329 2.052309 4.084024 6.184792 2.224952 3.107392 1.101836 4.311736 5.465431 3.025732 6.243311 6.168267 7.487803 7.403160 7.981012 2.398722 3.026874 0.000000 9.290096 9.956448 2.044980 4.086649 5.745378 2.228938 3.217693 1.101243 4.497759 5.709061 3.073939 6.202891 6.728150 7.547071 7.959723 8.310410 2.950425 2.398061 1.812718 0.000000 5.284206 6.467118 4.447308 4.208221 3.752395 2.752053 2.106599 4.179697 1.101257 2.155256 3.514217 3.312342 2.755499 4.495380 4.083125 4.786277 2.739390 2.945375 4.727516 4.917763 0.000000 2.834662 4.851849 5.605764 4.759572 4.629747 4.681408 3.666026 5.736779 2.630732 2.168508 4.509059 3.432376 1.093084 3.902158 2.151535 3.408409 4.464068 5.295069 5.953613 6.720939 2.651894 0.000000 4.856106 2.834408 6.597177 4.492810 2.654791 6.871662 5.405026 7.508020 4.729131 3.445302 5.264308 2.181248 3.899268 1.090127 3.413716 2.150760 7.461486 7.145729 8.209266 8.114287 5.420959 4.992237 0.000000 6.483731 5.979509 3.734885 2.421274 1.012333 3.836307 2.679239 4.404468 2.690795 2.675432 2.604549 2.068252 4.061725 3.300099 4.787822 4.476573 4.719532 3.878516 5.342239 4.770176 3.507302 4.800616 3.607254 0.000000 6.434310 5.133358 5.074219 3.251671 1.013813 5.470611 4.198140 5.956710 3.964927 3.337776 3.907107 2.062829 4.496820 2.585831 4.746305 3.962067 6.310701 5.543914 6.845054 6.319833 4.763140 5.461376 2.391428 1.669535 0.000000 0.9417059 0.2102940 0.1884993 -10.03246 -9.97261 -9.96720 -9.96360 -9.95801 -9.94514 -9.94119 -9.93516 -9.92638 -9.92195 -9.91604 -9.19105 -9.18750 -7.01652 -7.01299 -7.00297 -7.00207 -6.99922 -6.99866 -1.03390 -0.96371 -0.86143 -0.84422 -0.80078 -0.78392 -0.75874 -0.71288 -0.68370 -0.66147 -0.62612 -0.57912 -0.57487 -0.55081 -0.50472 -0.48672 -0.47768 -0.46973 -0.44845 -0.44494 -0.42130 -0.41997 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70981 -100.70615 -18.80773 -18.76396 -14.01011 -10.03246 -9.97261 -9.96720 -9.96360 -9.95801 -9.94514 -9.94119 -9.93516 -9.92638 -9.92195 -9.91604 -9.19105 -9.18750 -7.01652 -7.01299 -7.00297 -7.00207 -6.99922 -6.99866 -1.03390 -0.96371 -0.86143 -0.84422 -0.80078 -0.78392 -0.75874 -0.71288 -0.68370 -0.66147 -0.62612 -0.57912 -0.57487 -0.55081 -0.50472 -0.48672 -0.47768 -0.46973 -0.44845 -0.44494 -0.42130 -0.41997 -0.40518 -0.40198 -0.39061 -0.38020 -0.37664 -0.37511 -0.36833 -0.35382 -0.33663 -0.32362 -0.31462 -0.30762 -0.28454 -0.26724 -0.26109 -0.26004 -0.25011 -0.23687 -0.22063 -0.18185 -0.10127 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4.302944 6.342689 2.237085 3.320509 1.100069 4.614880 5.997060 3.198583 6.711996 6.998730 8.138995 8.354063 8.854483 2.866264 2.415518 1.805057 0.000000 4.931077 6.445330 4.346897 4.283310 4.161366 2.568182 2.048425 3.962291 1.102473 2.106313 3.485379 3.477849 2.436701 4.542532 3.815550 4.684173 2.385070 2.955601 4.306537 4.799316 0.000000 2.867707 4.955269 6.150697 5.554157 4.658691 4.636596 3.876355 5.916640 2.565706 2.182319 5.096007 3.457670 1.095430 3.883189 2.139362 3.404379 4.295927 5.069897 6.069298 6.837511 2.119187 0.000000 4.978782 2.863707 7.186515 5.151676 2.620600 7.125176 5.653582 7.949907 4.806518 3.472641 5.788419 2.185137 3.882680 1.094769 3.423992 2.150117 7.557165 7.389572 8.411637 8.802881 5.542697 4.977773 0.000000 6.695843 6.093060 3.713380 1.654797 1.042062 4.317510 2.886277 4.725836 2.970844 2.780065 2.398143 2.109117 4.177372 3.336065 4.902808 4.552491 5.092914 4.641421 5.312530 5.482844 4.057906 4.933600 3.606268 0.000000 6.553634 5.120604 5.450219 3.319196 1.019900 5.908900 4.462719 6.454620 4.163104 3.392989 4.152172 2.059052 4.520886 2.549520 4.765717 3.941625 6.620853 6.107843 7.056164 7.178311 5.155065 5.501129 2.313470 1.756653 0.000000 0.9664790 0.1856965 0.1585345 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= 185 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6443 LenP2D= 21027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.85D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1548.58798612031 -1548.53960451999 0.048381600313 -1548.76173399554 -0.222129475544 -1548.74298185348 0.018752142058 -1548.87265148379 -0.129669630307 -1548.88323576111 -0.010584277328 -1548.88484606065 -0.001610299535 -1548.88512805939 -0.000281998741 -1548.88514757803 -0.000019518642 -1548.88502287376 0.000124704271 -1548.88502238728 0.000000486484 -1548.88502325942 -0.000000872139 -1548.88502332569 -0.000000066278 -1548.88502341487 -0.000000089176 -1548.88502341863 -0.000000003756 -1548.88502341896 -0.000000000332 -1548.88502341902 -0.000000000060 -1548.88502341901 0.000000000011 -1548.88502342 18 1.544344616537e+03 -6.174646456622e+03 1.821143105118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90254961e+00 -3.70805598e-01 -1.39053651e+00 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027101101 0.042512709 -0.009544780 0.044477607 -0.004223881 0.016249946 -0.009408483 0.000998603 0.005578529 0.054827062 -0.021097848 0.043929594 0.002405973 0.007346871 0.002972064 -0.006472564 0.002270385 -0.016171386 -0.025313343 -0.002305481 0.009614285 -0.012876638 0.003029381 0.003345865 0.021460712 0.000208909 -0.012731317 -0.000922216 -0.001057825 0.001363028 -0.027719230 0.013309788 -0.031227570 -0.001261357 -0.016390763 0.001463326 -0.000511068 -0.000375135 -0.003755056 -0.010297106 -0.004818775 -0.001137170 -0.018958421 -0.021184112 0.003235051 -0.024992608 0.001229494 -0.007698279 -0.000010024 -0.001116454 0.001095173 -0.000709896 0.000147033 0.001607053 -0.003372352 0.000347376 -0.004534791 -0.003165926 0.003053991 -0.004159680 -0.004379576 0.003899573 0.000951587 -0.000134039 0.000882426 -0.000462032 0.001240883 -0.002269288 0.000891608 -0.006815377 0.001595164 -0.003473581 0.005806885 -0.005992140 0.002598536 0.054827062 0.014796694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1548.91206861338 -1548.91209584599 -0.000027232618 -1548.91209547685 0.000000369144 -1548.91209603686 -0.000000560011 -1548.91209606158 -0.000000024715 -1548.91209607127 -0.000000009689 -1548.91209607174 -0.000000000473 -1548.91209607179 -0.000000000048 -1548.91209607178 0.000000000009 -1548.91209607 9 1.543349631075e+03 -6.087357085220e+03 1.777912881127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715782 -100.710191 -18.815909 -18.772000 -14.010163 -10.042226 -9.987078 -9.980633 -9.976150 -9.974391 -9.948190 -9.946297 -9.944458 -9.935195 -9.935172 -9.928527 -9.194718 -9.189083 -7.020773 -7.015249 -7.006798 -7.006016 -7.000859 -7.000587 -1.018275 -0.949888 -0.860795 -0.829273 -0.785276 -0.774592 -0.755198 -0.713343 -0.686881 -0.666750 -0.627616 -0.583602 -0.574943 -0.556310 -0.515528 -0.491438 -0.477906 -0.464420 -0.451971 -0.440982 -0.423240 -0.420129 -0.406402 -0.394930 -0.384106 -0.381372 -0.376815 -0.369396 -0.368134 -0.350264 -0.339157 -0.327401 -0.311916 -0.306269 -0.285977 -0.281319 -0.267665 -0.263291 -0.254910 -0.245706 -0.225375 -0.188222 -0.114269 -0.054187 -0.047919 -0.036868 0.010659 0.016561 0.024780 0.066179 0.066734 0.074159 0.087505 0.099451 0.116233 0.126977 0.140029 0.150196 0.161892 0.172038 0.175744 0.184580 0.190711 0.205298 0.211974 0.224778 0.226149 0.234284 0.241673 0.251768 0.259502 0.263704 0.278587 0.290097 0.295328 0.306383 0.311355 0.324821 0.330324 0.336645 0.347302 0.353514 0.361258 0.361514 0.367160 0.382088 0.383638 0.385511 0.393202 0.396047 0.406679 0.425293 0.444182 0.456091 0.469471 0.474459 0.503557 0.513967 0.519502 0.528496 0.530831 0.552907 0.570578 0.595977 0.602004 0.635975 0.641803 0.657777 0.666457 0.682427 0.713961 0.724821 0.734927 0.752621 0.761333 0.809920 0.816626 0.822545 0.826509 0.844803 0.874378 0.889727 0.911543 0.922987 0.925630 0.948985 0.960456 0.995663 1.022874 1.042777 1.047339 1.057907 1.068449 1.105276 1.108712 1.134681 1.154789 1.174114 1.263871 1.289883 1.329428 1.349035 1.390673 1.465190 1.658106 1.715952 5.849108 5.852049 5.885991 5.892565 5.914721 5.950647 8.751844 8.901230 22.245918 22.431808 22.488159 22.513096 22.553827 22.567459 22.617182 22.652837 22.673570 22.742625 22.760789 31.518881 41.488688 41.544980 217.648411 217.814473 137.016857 137.016887 29.115903 29.116606 22.045103 15.956272 15.955699 15.956751 15.958697 15.955262 15.954522 15.955081 15.955140 15.956130 15.953648 15.953529 21.398229 21.398302 20.478782 20.478777 20.497629 20.498182 20.498031 20.497974 2.455562 2.712151 1.805009 2.096279 2.520983 1.966396 1.952731 1.860191 1.815071 2.049603 1.831672 1.418834 1.569359 1.774566 1.663953 1.395132 1.524293 1.220105 1.819719 1.497497 1.735187 1.600165 1.406436 1.651759 1.424108 1.453718 1.527809 1.586694 1.667806 1.660560 1.676781 1.549817 2.094295 1.805143 2.289425 1.613093 2.531278 2.308154 1.938649 2.388031 1.578022 1.670787 1.752838 1.579878 2.603837 1.873884 2.802457 2.065791 1.992269 1.253236 1.291820 1.287114 1.866400 1.537709 1.520032 1.448001 1.605091 1.834900 1.657236 1.224740 1.634466 1.600728 1.553965 1.201027 1.363891 1.635822 1.518905 1.527981 1.312704 1.741224 1.336690 1.724287 1.571788 1.459162 1.598666 1.665177 1.660218 1.592133 2.032730 1.967208 1.937673 1.735824 1.927353 1.673945 2.111400 1.966523 2.058996 2.059546 2.065315 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2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 25 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|25 H 1S|2S 0.74384 1.22401 0.97475 1.00998 1.09098 0.92278 1.79664 1.79107 1.79969 0.22764 0.22834 0.22792 0.84730 0.77362 0.88060 0.82813 0.73977 0.91295 0.74384 1.22401 0.97483 1.00989 1.09290 0.92229 1.78169 1.80324 1.80241 0.22889 0.22718 0.22759 0.65600 0.93091 0.91636 0.55543 0.94990 0.95925 1.13246 0.85921 0.96057 0.88977 1.04554 1.16218 1.18869 0.23165 0.36285 0.38187 1.13247 0.85923 0.96619 0.87759 1.22425 1.06411 1.10727 0.38766 0.33478 0.33230 1.15911 0.83120 0.82061 0.78556 1.03734 0.98306 1.11712 0.24980 0.22879 0.45357 1.17424 0.81422 0.72394 0.66430 0.84838 0.93595 0.90316 0.08540 0.24263 0.15202 1.17434 0.81402 0.74301 0.44496 0.91000 0.83807 0.84829 -0.06987 0.15077 0.03320 1.17443 0.81418 0.74904 0.62533 0.92405 0.84565 0.81018 0.11399 0.14092 0.10725 1.17442 0.81385 0.75325 0.59285 0.91972 0.82767 0.84162 -0.04608 0.21494 0.18829 1.17429 0.81395 0.74649 0.43821 0.89010 0.88246 0.84323 -0.09102 -0.17238 0.11201 1.17461 0.81385 0.80077 0.24545 0.79009 0.79861 0.86093 0.07203 0.12634 0.12833 1.17444 0.81391 0.76644 0.37113 0.90862 0.85050 0.78976 -0.05358 -0.04963 0.13337 1.17438 0.81395 0.75285 0.53924 0.90794 0.89441 0.80916 0.03762 0.17453 0.22578 1.17428 0.81408 0.74375 0.53371 0.89369 0.90203 0.84867 0.05040 0.19817 0.23177 1.17436 0.81397 0.72768 0.72126 0.88909 0.81820 0.86343 0.01989 -0.02393 0.16810 1.17448 0.81388 0.74423 0.68237 0.77302 0.91607 0.85028 -0.04197 0.00479 0.16345 0.51094 0.24670 0.51023 0.23936 0.51415 0.25230 0.51495 0.24805 0.51663 0.27944 0.51204 0.24253 0.51013 0.24250 0.46083 0.16553 0.49689 0.20044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H -0.020010 -0.006578 -0.214791 -0.285848 -0.666154 -0.544238 0.113208 -0.305034 -0.280537 0.362648 0.188999 0.295046 -0.329855 -0.390548 -0.172050 -0.080603 0.242355 0.250407 0.233551 0.237001 0.203927 0.245433 0.247371 0.373632 0.302669 0.00000 -1.34050859e+00 2.41374525e-01 -9.44269370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4072 0.6135 -2.4001 4.2126 -109.1241 -102.6799 -110.3960 -15.6296 16.3362 -0.9997 -1.7241 4.7201 -2.9960 -15.6296 16.3362 -0.9997 -260.1164 18.1245 57.5733 -39.9981 29.7643 -10.0950 -46.4155 19.0328 28.0780 -16.7957 -6372.1791 -966.9439 -639.0142 -463.6931 509.7068 -349.1005 242.2277 331.0317 297.3651 -1274.6287 -1236.4955 -270.9738 144.1720 136.3655 -129.3828 0 -1548.9120961 7.823E-9 2.771E-5 -1.2818316,3.5092917,-2.2274601,-11.6202534,12.1455482,-0.7432389 C01 [X(C11H9Cl2N1O2)] -1.3405086 0.2413745 -0.9442694 @ -0.000024408 -0.000043749 0.000006868 -0.000022579 0.000007480 -0.000003416 0.000014411 0.000003040 0.000005907 -0.000058458 0.000028520 -0.000029627 0.000002444 0.000003956 -0.000010668 0.000013874 -0.000025363 0.000027571 -0.000047092 -0.000024067 -0.000020236 -0.000015505 0.000044097 -0.000014112 0.000064369 0.000034325 0.000000508 -0.000051426 -0.000001875 -0.000018421 0.000045621 -0.000030881 0.000074182 -0.000044353 -0.000024172 0.000003879 0.000068479 0.000009050 0.000002473 0.000058700 0.000012073 0.000004933 0.000000252 0.000067386 -0.000039424 0.000020131 -0.000044230 0.000023053 0.000003547 -0.000012298 -0.000026074 -0.000005317 -0.000008751 -0.000011029 -0.000007472 -0.000009110 -0.000002047 0.000004651 -0.000002514 -0.000008081 -0.000022167 -0.000007035 -0.000003342 -0.000015152 -0.000012185 -0.000002497 -0.000017115 0.000005617 0.000022306 0.000010213 0.000025821 0.000022570 0.000024353 0.000004865 -0.000005276 249.02919999999983 AuxInfo=1/0/N:6,8,9,13,14,7,10,15,16,12,11,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s3s6;s7;s9;s3s4s7;s5s10;s10;s12;s1s13;s2s14s15;s6;s6;s8;s8;s9;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000255507 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.02919999999983 0 1 AuxInfo=1/0/N:6,8,9,13,14,7,10,15,16,12,11,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s3s6;s7;s9;s3s4s7;s5s10;s10;s12;s1s13;s2s14s15;s6;s6;s8;s8;s9;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10526.inp" -scrdir="/scratch/" chk=000255507-Freq.chk nprocshared=4 mem=3GB #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 000255507 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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| 0.000118 0.000042 0.063799 0.021585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.005370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.1824991417 194 444 194 66 66 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6,8,9,13,14,7,10,15,16,12,11,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s3s6;s7;s9;s3s4s7;s5s10;s10;s12;s1s13;s2s14s15;s6;s6;s8;s8;s9;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.306673 0.000000 8.774070 9.271566 0.000000 7.703724 7.505000 2.297833 0.000000 6.055528 5.160719 4.682310 2.684979 0.000000 7.468853 8.659488 2.415415 3.661459 4.944666 0.000000 6.540744 7.336922 2.363302 2.499865 3.477264 1.531495 0.000000 8.719951 9.723578 1.495552 3.555372 5.570053 1.544519 2.418776 0.000000 5.173821 6.128408 3.714571 3.252462 3.149986 2.534980 1.384554 3.709888 0.000000 4.147808 4.679413 4.817946 3.665338 2.493204 3.989816 2.680890 5.071877 1.466037 0.000000 7.568118 7.880224 1.407791 1.259359 3.322383 2.421334 1.481724 2.375951 2.621474 3.515754 0.000000 4.683703 4.124670 5.229149 3.498877 1.374605 4.952128 3.489204 5.835292 2.642454 1.454252 3.824701 0.000000 2.779981 4.100865 6.029104 5.043091 3.753635 4.848146 3.787181 6.058270 2.422595 1.436256 4.812798 2.463976 0.000000 4.121986 2.764417 6.644010 4.803044 2.407434 6.318463 4.884199 7.248578 3.890487 2.481767 5.237177 1.434847 2.787998 0.000000 1.812786 2.816345 7.265888 6.001321 4.242859 6.224226 5.090402 7.407578 3.748084 2.495647 5.977358 2.871238 1.395082 2.437913 0.000000 2.828691 1.808600 7.524761 5.891407 3.700736 6.852526 5.535221 7.923847 4.320914 2.871189 6.146729 2.477170 2.419516 1.395052 1.417754 0.000000 7.162229 8.761075 3.318904 4.521362 5.617962 1.103272 2.207849 2.207690 2.760753 4.193975 3.310182 5.378274 4.748074 6.649758 6.141897 6.973173 0.000000 7.838229 8.962748 2.984479 4.177961 5.195009 1.106679 2.177069 2.192799 3.014153 4.399233 3.015776 5.277009 5.257896 6.621196 6.595415 7.181711 1.784686 0.000000 8.850796 10.035127 2.103694 4.046906 6.155581 2.218795 2.993117 1.104021 4.135678 5.453222 2.959563 6.304245 6.306471 7.670297 7.649056 8.251115 2.429973 3.073620 0.000000 9.662703 10.654578 2.096972 4.302944 6.342689 2.237086 3.320509 1.100068 4.614880 5.997060 3.198583 6.711997 6.998731 8.138995 8.354063 8.854483 2.866265 2.415518 1.805057 0.000000 4.931077 6.445330 4.346897 4.283309 4.161366 2.568182 2.048425 3.962291 1.102472 2.106313 3.485379 3.477849 2.436701 4.542533 3.815550 4.684173 2.385069 2.955601 4.306537 4.799315 0.000000 2.867707 4.955269 6.150697 5.554156 4.658690 4.636595 3.876355 5.916640 2.565706 2.182318 5.096007 3.457670 1.095429 3.883189 2.139362 3.404378 4.295927 5.069897 6.069298 6.837511 2.119188 0.000000 4.978781 2.863706 7.186515 5.151676 2.620600 7.125176 5.653582 7.949907 4.806519 3.472641 5.788420 2.185137 3.882680 1.094769 3.423992 2.150117 7.557165 7.389573 8.411638 8.802881 5.542697 4.977772 0.000000 6.695842 6.093060 3.713380 1.654797 1.042062 4.317510 2.886276 4.725836 2.970844 2.780065 2.398143 2.109117 4.177372 3.336064 4.902808 4.552491 5.092914 4.641421 5.312530 5.482844 4.057905 4.933599 3.606268 0.000000 6.553633 5.120604 5.450219 3.319196 1.019900 5.908900 4.462718 6.454620 4.163104 3.392989 4.152171 2.059051 4.520885 2.549520 4.765716 3.941625 6.620852 6.107843 7.056164 7.178310 5.155064 5.501128 2.313470 1.756653 0.000000 C11H9Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6,8,9,13,14,7,10,15,16,12,11,1,2,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s3s6;s7;s9;s3s4s7;s5s10;s10;s12;s1s13;s2s14s15;s6;s6;s8;s8;s9;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9664791 0.1856965 0.1585345 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= 7503 NPrTT= 37489 LenC2= 6443 LenP2D= 21027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.85D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1548.64233137849 -1548.55483345002 0.087497928464 -1548.77018318564 -0.215349735620 -1548.81303896444 -0.042855778798 -1548.90510254887 -0.092063584433 -1548.91027864891 -0.005176100035 -1548.91180753726 -0.001528888354 -1548.91202718893 -0.000219651669 -1548.91205797646 -0.000030787532 -1548.91205895094 -0.000000974474 -1548.91210932603 -0.000050375090 -1548.91210930562 0.000000020407 -1548.91210931001 -0.000000004391 -1548.91210968046 -0.000000370454 -1548.91210969376 -0.000000013299 -1548.91210969509 -0.000000001330 -1548.91210969519 -0.000000000095 -1548.91210969519 -0.000000000003 -1548.91210969519 0.000000000005 -1548.91210970 19 1.543349423942e+03 -6.087356685151e+03 1.777912652372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613068. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.28D-09 XBig12= 1.12D+03 2.09D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 1.91D+02 2.02D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 1.07D+00 1.62D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 2.90D-03 5.63D-03. 66 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 8.57D-07 8.93D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 5.97D-11 7.43D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 1.46D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 379 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.265 10.294 158.700 2.468 -1.048 71.148 605.422 7.374 341.380 2.485 -3.081 111.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1248.600S 2018-02-13T07:28:06.000+01:00 -100.71578 -100.71020 -18.81589 -18.77201 -14.01016 -10.04223 -9.98709 -9.98064 -9.97615 -9.97440 -9.94818 -9.94630 -9.94446 -9.93520 -9.93518 -9.92854 -9.19472 -9.18909 -7.02077 -7.01526 -7.00680 -7.00602 -7.00087 -7.00060 -1.01827 -0.94989 -0.86080 -0.82928 -0.78528 -0.77459 -0.75520 -0.71334 -0.68688 -0.66675 -0.62762 -0.58360 -0.57494 -0.55631 -0.51553 -0.49144 -0.47791 -0.46442 -0.45197 -0.44098 -0.42324 -0.42013 -0.40641 -0.39493 -0.38411 -0.38137 -0.37682 -0.36940 -0.36813 -0.35027 -0.33916 -0.32740 -0.31191 -0.30627 -0.28598 -0.28132 -0.26766 -0.26329 -0.25491 -0.24571 -0.22537 -0.18823 -0.11427 -0.05419 -0.04793 -0.03687 0.01066 0.01656 0.02478 0.06618 0.06673 0.07416 0.08749 0.09945 0.11623 0.12698 0.14003 0.15020 0.16189 0.17204 0.17574 0.18458 0.19070 0.20527 0.21196 0.22478 0.22615 0.23429 0.24168 0.25175 0.25945 0.26368 0.27855 0.29011 0.29533 0.30636 0.31138 0.32484 0.33034 0.33665 0.34730 0.35351 0.36122 0.36151 0.36715 0.38203 0.38365 0.38554 0.39320 0.39603 0.40667 0.42526 0.44417 0.45606 0.46943 0.47442 0.50356 0.51396 0.51951 0.52848 0.53082 0.55291 0.57060 0.59600 0.60201 0.63599 0.64181 0.65779 0.66644 0.68245 0.71393 0.72481 0.73496 0.75263 0.76130 0.80993 0.81663 0.82256 0.82652 0.84481 0.87439 0.88970 0.91154 0.92298 0.92562 0.94897 0.96043 0.99566 1.02290 1.04280 1.04740 1.05793 1.06844 1.10531 1.10875 1.13472 1.15480 1.17411 1.26386 1.28989 1.32942 1.34903 1.39068 1.46517 1.65810 1.71592 5.84908 5.85201 5.88594 5.89256 5.91471 5.95062 8.75182 8.90120 22.24591 22.43180 22.48816 22.51309 22.55382 22.56745 22.61718 22.65283 22.67356 22.74263 22.76078 31.51888 41.48870 41.54498 217.64840 217.81446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H -0.020023 -0.006543 -0.214816 -0.285856 -0.666201 -0.544286 0.113138 -0.304922 -0.280632 0.362569 0.189035 0.295180 -0.329992 -0.390560 -0.172003 -0.080556 0.242367 0.250437 0.233524 0.236971 0.203940 0.245498 0.247384 0.373673 0.302673 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 Cl Cl O O N C C C C C C C C C C C -0.020023 -0.006543 -0.214816 -0.285856 0.010146 -0.051482 0.113138 0.165573 -0.076692 0.362569 0.189035 0.295180 -0.084494 -0.143176 -0.172003 -0.080556 0.00000 1.19155135e+00 9.40652879e-01 6.64618674e-01 3.07265083e+02 1.02937760e+01 1.58699893e+02 2.46833125e+00 -1.04821517e+00 7.11484374e+01 -4.6754 -0.0027 -0.0024 -0.0017 6.1831 6.7832 28.9814 36.8082 67.3354 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9551 36.7581 67.3288 113.8833 143.8971 164.7302 169.1829 180.2763 221.7661 245.9124 262.9060 299.3205 340.0280 375.8693 392.8167 440.6445 460.3871 478.1631 522.0667 538.4061 612.1078 619.7471 658.0629 666.4399 691.0186 697.6063 719.6065 729.7633 808.4962 839.7392 843.8419 848.5451 866.0761 914.7447 924.0072 942.0462 1005.7531 1035.9322 1052.5911 1091.6138 1138.2277 1157.9059 1171.4831 1193.0181 1223.6114 1262.3972 1275.9779 1298.9768 1340.7223 1392.2450 1409.9572 1440.5952 1460.7138 1478.4092 1484.6409 1527.1124 1596.1164 1616.7921 1632.7607 1697.8556 2992.6133 3027.8460 3057.9442 3066.1328 3114.9069 3123.5988 3144.8702 3153.3257 3590.2498 6.7868 6.1640 5.0978 4.1099 6.8823 6.2993 4.4449 16.6551 6.3039 7.3905 5.1924 6.1443 5.1283 8.2844 3.5093 4.8275 4.3112 4.4886 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