Gaussian 09 GINC-KIMIK2022 CBGUSER 000053807 EM64L-G09RevD.01 21-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.61169999999987 0 1 AuxInfo=1/0/N:19,12,11,10,13,14,15,16,9,8,6,18,5,17,7,1,3,4,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClOOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s5;s6;s10s11;s8;s8;s13;s14;s3s4s9;s1s15s16;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21569.inp" -scrdir="/scratch/" chk=000053807.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053807 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 19 19 19 18 7 19 17 32 17 7 8 10 7 9 11 13 14 17 20 21 12 22 12 23 24 15 25 16 26 18 27 18 28 29 30 31 1.7208 1.3651 1.4248 1.3567 0.9809 1.2245 1.3961 1.447 1.396 1.3949 1.4935 1.3949 1.3946 1.3949 1.5071 1.0954 1.0967 1.3947 1.0877 1.395 1.0868 1.0861 1.3949 1.0875 1.3949 1.0875 1.3949 1.0869 1.395 1.087 1.0935 1.0954 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 17 7 7 8 7 7 9 2 2 5 5 5 13 6 6 6 17 17 20 5 5 12 6 6 12 10 10 11 8 8 15 8 8 16 13 13 18 14 14 18 3 3 4 1 1 15 2 2 2 29 29 30 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 32 8 10 10 9 11 11 5 6 6 13 14 14 17 20 21 20 21 21 12 22 22 12 23 23 11 24 24 15 25 25 16 26 26 18 27 27 18 28 28 4 9 9 15 16 16 29 30 31 30 31 31 116.9312 111.8993 121.0357 119.8393 119.125 120.8305 120.0012 119.1683 120.3688 119.5555 120.0757 119.9929 120.0028 120.0043 111.0291 111.2701 109.9248 109.0641 108.3367 107.0914 120.0862 120.9613 118.9526 119.9971 120.8134 119.1894 120.0006 120.005 119.9944 120.002 120.9639 119.0341 120.0013 120.9317 119.067 120.0026 119.1983 120.7991 119.9934 119.1983 120.8084 123.233 112.8134 123.9367 120.0423 119.9613 119.9965 108.9541 112.855 108.4036 109.3951 108.3819 108.7527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 19 19 7 7 7 32 32 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 7 11 11 11 7 7 9 9 5 5 14 14 5 5 13 13 6 6 20 20 21 21 5 5 22 22 6 6 23 23 8 8 25 25 8 8 26 26 13 13 27 27 14 14 28 28 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 19 19 19 17 17 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 5 6 29 30 31 4 9 2 6 2 6 13 14 13 14 12 22 12 22 2 5 2 5 17 20 21 17 20 21 12 23 12 23 15 25 15 25 16 26 16 26 3 4 3 4 3 4 11 24 11 24 10 24 10 24 18 27 18 27 18 28 18 28 1 16 1 16 1 15 1 15 89.9931 -90.0 112.5978 -9.1235 -129.6487 0.5108 179.0682 0.028 -179.9789 -179.9846 0.0084 -90.0104 90.0232 90.0022 -89.9642 -0.0141 179.9942 179.9735 -0.0182 -0.039 179.9679 179.9914 -0.0017 90.0269 -31.6527 -150.1143 -90.0033 148.3171 29.8555 0.0006 -179.8715 -179.9694 0.1584 -179.9602 -0.0404 0.0062 179.926 179.9638 -0.0556 -0.0025 179.9781 177.3099 -4.1445 -59.7297 118.8158 56.5095 -124.945 0.013 179.9703 -179.9951 -0.0378 -0.0063 -179.9636 179.8679 -0.0893 -0.0111 179.9968 -179.9324 0.0755 0.0038 179.9886 -179.9772 0.0076 -179.9758 0.0123 0.0162 -179.9957 179.9794 -0.0087 -0.0051 -179.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9172 LenP2D= 30003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.77D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00293 0.00531 0.00828 0.01143 0.01747 0.01959 0.02004 0.02022 0.02136 0.02144 0.02153 0.02155 0.02156 0.02157 0.02157 0.02163 0.02167 0.02187 0.02213 0.02258 0.02367 0.02548 0.03197 0.04304 0.05333 0.06702 0.08672 0.10233 0.10714 0.11876 0.13879 0.14661 0.15941 0.15964 0.15978 0.16005 0.16017 0.16098 0.16120 0.16142 0.16698 0.17535 0.19974 0.20902 0.21850 0.22142 0.22672 0.23033 0.23441 0.24150 0.24693 0.24896 0.25007 0.25915 0.27631 0.28940 0.32171 0.32705 0.32984 0.34060 0.34298 0.34525 0.34561 0.34884 0.35104 0.35158 0.35166 0.35179 0.35268 0.35366 0.35507 0.37430 0.39605 0.42243 0.42362 0.42951 0.44457 0.45061 0.46314 0.46437 0.46543 0.46632 0.46957 0.47716 0.50790 0.51288 0.52163 0.52479 0.91560 RFO step: Lambda=-2.91362800D-08. 1 2 0.00039359 0.00000012 0.00000074 0.00000073 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 R27 R28 R29 R30 R31 R32 R33 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.44987 2.67883 2.80791 2.65120 1.88298 2.36454 2.69986 2.82235 2.68584 2.68456 2.88591 2.67490 2.68805 2.68939 2.87383 2.08392 2.08126 2.66422 2.07038 2.66544 2.07161 2.06928 2.66739 2.07048 2.66645 2.06529 2.65975 2.06680 2.66145 2.06717 2.08839 2.08991 2.08006 2.00257 1.90795 2.14420 2.05290 2.08590 2.09765 2.08148 2.10405 2.10586 2.05811 2.11838 2.09647 2.12401 2.06200 1.93826 1.89784 1.92904 1.88476 1.89851 1.91487 2.12094 2.07448 2.08693 2.09959 2.08148 2.10212 2.09291 2.09299 2.09711 2.11987 2.08901 2.07402 2.11367 2.08320 2.08631 2.07098 2.10804 2.10413 2.07690 2.10422 2.10205 2.12529 1.94390 2.21386 2.07920 2.08104 2.12294 1.91709 1.92987 1.83787 1.93164 1.92864 1.91674 1.41485 -1.77019 1.10775 -1.02914 -3.09853 0.01043 -3.11472 -0.00660 -3.10322 3.11479 0.01817 -2.48209 0.70080 0.68008 -2.42022 -0.01053 -3.10795 3.11155 0.01414 0.03409 3.13191 -3.10818 -0.01037 1.77931 -0.29218 -2.39509 -1.36159 2.85010 0.74720 -0.00557 3.13641 3.13533 -0.00587 -3.09956 0.06798 0.00219 -3.11346 3.09600 -0.04785 -0.00508 3.13425 1.84451 -1.27962 -2.35933 0.79973 -0.28219 2.87687 -0.00485 -3.12668 3.09226 -0.02958 0.01310 3.13489 -3.12889 -0.00710 0.00222 -3.13131 3.11808 -0.01545 0.00348 -3.13281 -3.13585 0.01105 -3.14153 -0.00394 -0.00797 3.12961 3.13872 0.00114 -0.00817 3.13744 0.00000 0.00002 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0.00042 -0.00024 -0.00023 -0.00020 -0.00014 -0.00025 0.00005 -0.00002 0.00007 0.00000 -0.00008 -0.00005 -0.00009 -0.00007 0.00008 0.00008 0.00009 0.00009 -0.00016 -0.00010 -0.00016 -0.00010 0.00021 0.00015 0.00031 0.00020 0.00014 0.00031 0.00012 0.00008 0.00012 0.00008 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00095 0.00083 0.00107 0.00096 0.00075 0.00064 -0.00006 -0.00003 -0.00006 -0.00003 -0.00005 -0.00007 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00007 -0.00005 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00008 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 -0.00005 0.00005 0.00000 -0.00015 0.00021 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-0.00001 -0.00011 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00009 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00008 0.00008 -0.00001 0.00006 0.00024 0.00012 -0.00014 -0.00012 -0.00018 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00020 0.00020 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00001 0.00004 -0.00006 0.00000 0.00053 0.00046 -0.00089 -0.00095 -0.00094 -0.00025 -0.00056 -0.00023 -0.00016 -0.00009 -0.00002 -0.00009 0.00003 -0.00023 -0.00011 0.00001 0.00002 0.00014 0.00016 0.00024 0.00017 0.00008 0.00001 0.00011 0.00010 0.00008 0.00028 0.00026 0.00025 0.00003 0.00014 -0.00013 -0.00003 0.00000 -0.00001 -0.00011 -0.00012 -0.00002 0.00002 0.00010 0.00014 0.00008 -0.00025 0.00032 -0.00001 -0.00003 -0.00036 0.00003 0.00002 0.00001 0.00000 -0.00005 -0.00004 -0.00016 -0.00015 0.00005 0.00001 0.00007 0.00002 -0.00004 -0.00001 -0.00007 -0.00005 -0.00004 0.00002 0.00000 0.00006 0.00003 -0.00002 0.00000 -0.00005 3.44985 2.67882 2.80792 2.65124 1.88298 2.36452 2.69986 2.82232 2.68583 2.68455 2.88580 2.67489 2.68806 2.68940 2.87385 2.08396 2.08127 2.66423 2.07039 2.66545 2.07161 2.06929 2.66738 2.07048 2.66644 2.06530 2.65976 2.06681 2.66144 2.06718 2.08840 2.08990 2.08008 2.00266 1.90793 2.14422 2.05290 2.08590 2.09766 2.08149 2.10403 2.10582 2.05814 2.11839 2.09639 2.12409 2.06199 1.93832 1.89808 1.92916 1.88462 1.89839 1.91469 2.12094 2.07448 2.08693 2.09957 2.08144 2.10217 2.09292 2.09298 2.09711 2.11988 2.08901 2.07402 2.11368 2.08320 2.08631 2.07099 2.10803 2.10414 2.07689 2.10422 2.10206 2.12530 1.94370 2.21406 2.07920 2.08104 2.12294 1.91714 1.92984 1.83786 1.93167 1.92858 1.91674 1.41538 -1.76973 1.10686 -1.03010 -3.09947 0.01018 -3.11528 -0.00683 -3.10338 3.11469 0.01814 -2.48218 0.70083 0.67985 -2.42033 -0.01053 -3.10792 3.11169 0.01430 0.03433 3.13208 -3.10811 -0.01036 1.77942 -0.29209 -2.39501 -1.36132 2.85036 0.74744 -0.00554 3.13655 3.13520 -0.00589 -3.09955 0.06797 0.00208 -3.11358 3.09599 -0.04783 -0.00498 3.13439 1.84458 -1.27988 -2.35901 0.79972 -0.28222 2.87650 -0.00482 -3.12667 3.09227 -0.02958 0.01305 3.13485 -3.12904 -0.00724 0.00227 -3.13130 3.11815 -0.01543 0.00344 -3.13282 -3.13592 0.01100 -3.14157 -0.00393 -0.00797 3.12967 3.13875 0.00112 -0.00817 3.13739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.002191 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.529381e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 19 19 19 18 7 19 17 32 17 7 8 10 7 9 11 13 14 17 20 21 12 22 12 23 24 15 25 16 26 18 27 18 28 29 30 31 1.8256 1.4176 1.4859 1.403 0.9964 1.2513 1.4287 1.4935 1.4213 1.4206 1.5272 1.4155 1.4225 1.4232 1.5208 1.1028 1.1014 1.4098 1.0956 1.4105 1.0962 1.095 1.4115 1.0956 1.411 1.0929 1.4075 1.0937 1.4084 1.0939 1.1051 1.1059 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 17 7 7 8 7 7 9 2 2 5 5 5 13 6 6 6 17 17 20 5 5 12 6 6 12 10 10 11 8 8 15 8 8 16 13 13 18 14 14 18 3 3 4 1 1 15 2 2 2 29 29 30 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 32 8 10 10 9 11 11 5 6 6 13 14 14 17 20 21 20 21 21 12 22 22 12 23 23 11 24 24 15 25 25 16 26 26 18 27 27 18 28 28 4 9 9 15 16 16 29 30 31 30 31 31 114.7389 109.3176 122.8539 117.6226 119.5135 120.1865 119.2603 120.5532 120.6567 117.9207 121.3744 120.1187 121.6969 118.1437 111.0542 108.7384 110.5259 107.9889 108.7767 109.7137 121.5207 118.8589 119.5724 120.2975 119.2599 120.4426 119.915 119.9194 120.1558 121.4597 119.6914 118.8326 121.1042 119.3588 119.5369 118.6586 120.7819 120.5579 118.9974 120.5632 120.4387 121.7699 111.3774 126.8451 119.1294 119.2346 121.6357 109.8409 110.5733 105.3021 110.6746 110.503 109.8209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 19 19 7 7 7 32 32 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 7 11 11 11 7 7 9 9 5 5 14 14 5 5 13 13 6 6 20 20 21 21 5 5 22 22 6 6 23 23 8 8 25 25 8 8 26 26 13 13 27 27 14 14 28 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 19 19 19 17 17 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 5 6 29 30 31 4 9 2 6 2 6 13 14 13 14 12 22 12 22 2 5 2 5 17 20 21 17 20 21 12 23 12 23 15 25 15 25 16 26 16 26 3 4 3 4 3 4 11 24 11 24 10 24 10 24 18 27 18 27 18 28 18 28 1 16 1 16 1 15 1 81.065 -101.4246 63.4695 -58.9657 -177.5329 0.5977 -178.4605 -0.378 -177.8015 178.4642 1.0408 -142.2132 40.1529 38.9656 -138.6683 -0.6035 -178.0723 178.2789 0.8101 1.9534 179.445 -178.0858 -0.5942 101.9468 -16.7408 -137.2286 -78.0135 163.2989 42.8111 -0.3192 179.7032 179.6414 -0.3362 -177.5915 3.8952 0.1255 -178.3879 177.388 -2.7416 -0.2909 179.5794 105.6824 -73.3171 -135.1795 45.821 -16.1681 164.8324 -0.2779 -179.1458 177.1732 -1.6947 0.7507 179.616 -179.2719 -0.4067 0.1273 -179.4111 178.6531 -0.8853 0.1992 -179.497 -179.6709 0.6329 -179.9962 -0.226 -0.4567 179.3135 179.8354 0.0654 -0.4681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 263.61169999999987 AuxInfo=1/0/N:19,12,11,10,13,14,15,16,9,8,6,18,5,17,7,1,3,4,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClOOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s5;s6;s10s11;s8;s8;s13;s14;s3s4s9;s1s15s16;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.483219 0.000000 10.792102 4.453273 0.000000 9.340425 3.609918 2.271774 0.000000 5.957556 2.395738 5.821147 4.346847 0.000000 8.157075 2.384923 3.686422 2.754048 2.417987 0.000000 6.783965 1.365110 4.530260 3.356250 1.396077 1.394909 0.000000 4.510602 2.832914 6.885688 5.381987 1.446954 3.749597 2.475011 0.000000 9.189821 2.835274 2.386905 2.414798 3.792387 1.493486 2.512296 4.987175 0.000000 6.747779 3.665924 6.346479 4.777033 1.395993 2.789733 2.416044 2.451275 4.283116 0.000000 8.749310 3.658937 4.472222 3.394606 2.792029 1.394918 2.416076 4.238850 2.491383 2.415945 0.000000 8.126851 4.154900 5.774599 4.375141 2.417879 2.416072 2.789818 3.733862 3.776888 1.394722 1.394963 0.000000 4.000369 3.475655 7.306805 5.563927 2.460935 4.579508 3.330516 1.394630 5.734430 3.304357 5.081819 4.560430 0.000000 3.999641 3.476530 7.771070 6.526433 2.461333 4.579726 3.330986 1.394950 5.734409 3.304432 5.081806 4.560298 2.415900 0.000000 2.703775 4.494170 8.505632 6.824841 3.739560 5.899243 4.585905 2.415848 6.993570 4.554163 6.445243 5.874490 1.394923 2.789699 0.000000 2.702772 4.494851 8.907649 7.629968 3.739875 5.899431 4.586270 2.416116 6.993554 4.554282 6.445263 5.874437 2.789844 1.394922 2.416084 0.000000 9.697234 3.459746 1.356675 1.224528 4.533798 2.473275 3.312555 5.645570 1.507064 5.025134 3.290759 4.516351 6.073346 6.609185 7.328689 7.778556 0.000000 1.720817 4.925355 9.237088 7.759372 4.236739 6.458878 5.099164 2.789785 7.544744 5.064836 7.028523 6.431666 2.416090 2.416064 1.394901 1.395002 8.094425 0.000000 6.562255 1.424846 4.328786 3.265136 3.231450 3.219943 2.378157 3.440263 3.430544 4.465713 4.457340 4.965387 3.520069 4.305381 4.432613 5.078769 3.432396 5.133133 0.000000 8.953274 2.512855 2.654564 3.100419 4.049221 2.148785 2.680482 5.035263 1.095380 4.797701 3.354119 4.522264 5.824273 5.597600 6.962264 6.773757 2.132954 7.379283 3.190386 0.000000 10.092284 3.827838 2.620367 3.123671 4.515217 2.132994 3.362546 5.800443 1.096718 4.761891 2.618385 3.989949 6.650739 6.461357 7.932675 7.774573 2.124615 8.428134 4.522425 1.763172 0.000000 6.466171 4.557629 7.409048 5.742649 2.166602 3.877288 3.408671 2.680372 5.370567 1.087685 3.394501 2.144072 3.367116 3.367119 4.432182 4.432267 6.076747 4.878421 5.292293 5.868665 5.824257 0.000000 9.835831 4.544684 4.351098 3.596298 3.878794 2.163380 3.406410 5.325522 2.705057 3.395322 1.086845 2.146150 6.142368 6.143106 7.515023 7.515654 3.368122 8.115084 5.276178 3.683204 2.424759 4.281259 0.000000 8.834676 5.240971 6.522645 5.139527 3.401912 3.400252 3.875892 4.603743 4.644367 2.154022 2.154126 1.086075 5.365104 5.365106 6.630674 6.630731 5.317295 7.180406 6.021588 5.461227 4.682423 2.464400 2.467975 0.000000 4.848709 3.637075 6.905652 4.968773 2.696586 4.467377 3.398487 2.165211 5.571535 3.378643 4.908588 4.452257 1.087459 3.407813 2.144946 3.877192 5.662905 3.394972 3.383743 5.801683 6.508282 3.522060 5.903191 5.220210 0.000000 4.848074 3.637022 7.757287 6.743073 2.696550 4.466638 3.398077 2.165173 5.570133 3.378659 4.907823 4.451726 3.407566 1.087473 3.877069 2.145312 6.647959 3.395229 4.734847 5.386655 6.156652 3.522476 5.903835 5.220182 4.317136 0.000000 2.867372 5.243480 9.000863 7.222143 4.605485 6.653596 5.387051 3.395360 7.695151 5.356016 7.192258 6.628397 2.146281 3.876553 1.086931 3.406430 7.851700 2.163287 4.920003 7.696386 8.673075 5.197606 8.234766 7.345061 2.452942 4.963962 0.000000 2.865832 5.244431 9.670188 8.540336 4.605934 6.653832 5.387549 3.395723 7.695035 5.356223 7.192258 6.628318 3.876773 2.146342 3.406546 1.087007 8.589655 2.163538 5.931154 7.389829 8.413489 5.197802 8.235755 7.345174 4.964161 2.453530 4.313865 0.000000 7.533924 2.058661 3.604508 3.019317 4.133288 3.517711 3.044679 4.493312 3.245808 5.291311 4.826031 5.576968 4.608743 5.296006 5.490920 6.079285 2.998102 6.165071 1.093500 2.876114 4.301910 6.198408 5.480475 6.618881 4.406352 5.618176 5.922570 6.872405 0.000000 6.671080 2.107751 4.414713 2.823308 3.096236 3.211135 2.483581 3.396723 3.627148 4.140992 4.227658 4.614254 3.218001 4.529166 4.260168 5.320496 3.369765 5.208138 1.095435 3.708677 4.702518 4.911780 5.037387 5.602302 2.762355 5.076571 4.619030 6.282721 1.786419 0.000000 5.813237 2.051972 5.313450 4.304213 3.713589 4.189793 3.142449 3.481239 4.464056 5.039511 5.399534 5.751152 3.343315 4.166880 3.934557 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22406 0.97426 1.01001 1.08668 0.92248 1.78545 1.80023 1.80343 0.22816 0.22760 0.22700 0.70962 0.89074 0.93528 0.57400 0.91112 0.95495 1.13213 0.85961 0.92695 0.89176 1.37200 0.97492 1.14973 0.47026 0.12642 0.36796 1.13228 0.85944 0.95162 0.86696 1.12453 1.15386 1.20085 0.32968 0.37006 0.39821 1.13248 0.85919 0.97272 0.84878 1.17374 1.14003 1.08586 0.39421 0.39792 0.21936 1.17424 0.81370 0.75279 0.41760 0.92226 0.91879 0.81434 -0.12132 -0.05668 0.19326 1.17430 0.81383 0.75432 0.36702 0.90444 0.91102 0.80876 -0.16816 -0.09858 0.13422 1.17433 0.81370 0.76686 0.31474 0.95679 0.79658 0.82613 0.03241 0.09462 0.18804 1.17427 0.81378 0.75455 0.41799 0.91260 0.82071 0.90946 -0.09834 0.11714 -0.14756 1.17413 0.81411 0.72269 0.71725 0.91109 0.92140 0.90600 0.15776 0.19747 0.17327 1.17436 0.81395 0.75335 0.53843 0.93700 0.90346 0.79181 0.14258 0.10408 0.23015 1.17435 0.81398 0.75313 0.54378 0.93949 0.90436 0.79163 0.19241 0.06664 0.21458 1.17436 0.81411 0.75425 0.51270 0.92027 0.92229 0.78762 -0.03201 0.16628 0.22037 1.17436 0.81395 0.75332 0.53119 0.91369 0.80350 0.91627 0.09866 0.19265 0.19242 1.17436 0.81395 0.75455 0.53169 0.90563 0.80892 0.91509 0.05813 0.22999 0.17801 1.17435 0.81405 0.75202 0.50671 0.90914 0.81881 0.90714 0.00715 0.22359 0.09460 1.17435 0.81405 0.75272 0.50638 0.92129 0.80613 0.90647 0.07809 0.14949 0.09398 1.17460 0.81395 0.81038 0.20112 0.78081 0.78017 0.89895 0.10568 0.14835 0.11156 1.17436 0.81399 0.75199 0.61843 0.80324 0.85160 0.95018 -0.03627 0.18653 0.06380 1.17430 0.81428 0.74968 0.66873 0.97945 0.82441 0.85921 0.20607 0.10482 0.14092 0.50602 0.19596 0.50983 0.22841 0.51853 0.22465 0.52068 0.23697 0.52053 0.24659 0.51842 0.22631 0.51761 0.22814 0.51660 0.22926 0.51632 0.23030 0.52093 0.26076 0.51565 0.25151 0.51817 0.24575 0.47761 0.14207 2.7896 0.0219 0.2877 2.8045 -114.4040 -107.2943 -117.1724 5.2944 0.1992 3.8647 -1.4471 5.6626 -4.2155 5.2944 0.1992 3.8647 254.0610 -24.8585 -8.3429 72.1520 0.3037 3.1388 10.6441 -11.9683 15.5030 1.1236 -7240.4213 -1253.3796 -495.8492 345.8834 192.5591 182.6826 -25.8908 -6.3279 11.8149 -1314.3510 -1278.3499 -319.4963 97.9798 37.5353 33.9253 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 0 0 0 0 0 0 0 263.61169999999987 AuxInfo=1/0/N:19,12,11,10,13,14,15,16,9,8,6,18,5,17,7,1,3,4,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClOOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s5;s6;s10s11;s8;s8;s13;s14;s3s4s9;s1s15s16;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.816314 0.000000 11.510367 5.003280 0.000000 9.980271 3.716826 2.320013 0.000000 6.147208 2.473071 5.719620 4.907355 0.000000 8.443873 2.431788 3.377132 3.188311 2.484487 0.000000 7.053018 1.417577 4.586987 3.738028 1.428702 1.420608 0.000000 4.654587 2.961968 7.053666 5.927430 1.493522 3.867585 2.566507 0.000000 9.510216 2.853404 2.415867 2.482035 3.879332 1.527157 2.555788 5.121358 0.000000 6.928563 3.747252 5.837148 5.466903 1.421286 2.827753 2.438072 2.518350 4.354901 0.000000 8.998571 3.727371 3.638095 4.039410 2.856363 1.415499 2.446937 4.349023 2.556088 2.441437 0.000000 8.329115 4.238313 4.953225 5.111890 2.470406 2.451041 2.821529 3.825207 3.852990 1.409844 1.410492 0.000000 4.106929 4.236298 7.989747 6.792246 2.527068 4.957847 3.766029 1.422456 6.288074 3.021679 5.205235 4.403664 0.000000 4.110627 2.943336 7.673817 6.449998 2.547472 4.502427 3.127863 1.423164 5.505995 3.727928 5.241894 4.932200 2.441008 0.000000 2.795592 5.189731 9.298471 7.950980 3.832311 6.261167 4.980726 2.472153 7.521372 4.388915 6.590207 5.787039 1.411522 2.830870 0.000000 2.797803 4.191708 9.025853 7.658486 3.842753 5.902643 4.511869 2.468027 6.874887 4.902351 6.617272 6.198941 2.823426 1.411024 2.458449 0.000000 10.248320 3.692319 1.402955 1.251258 4.705699 2.512692 3.466336 5.921164 1.520765 5.103498 3.253099 4.518663 6.906916 6.451050 8.152581 7.766758 0.000000 1.825591 5.149866 9.740690 8.316486 4.321722 6.636199 5.258887 2.828997 7.752328 5.147474 7.174127 6.537246 2.424661 2.429245 1.407478 1.408376 8.510489 0.000000 6.738616 1.485882 5.304574 3.440046 3.236918 3.373830 2.445468 3.424028 3.630762 4.504384 4.609614 5.068115 4.373645 3.480925 5.185475 4.452341 3.910983 5.200072 0.000000 9.147141 2.351092 3.221892 2.731239 4.042646 2.151819 2.623016 5.050449 1.102765 4.820952 3.432213 4.591664 6.314728 5.160319 7.422214 6.460148 2.136508 7.463264 3.141949 0.000000 10.312857 3.758963 2.423517 3.316508 4.580870 2.173632 3.366853 5.884271 1.101356 4.853792 2.763531 4.130205 7.077605 6.238559 8.331403 7.624779 2.145681 8.547584 4.684130 1.802347 0.000000 6.583282 4.638182 6.873437 6.482160 2.173368 3.922793 3.431637 2.707336 5.449884 1.095599 3.431230 2.170855 2.744859 3.962396 3.992186 4.912041 6.171792 4.903683 5.308206 5.893375 5.922928 0.000000 10.093549 4.602336 3.176626 4.204543 3.952568 2.173082 3.438138 5.445107 2.751124 3.438026 1.096248 2.181316 6.276975 6.311755 7.669466 7.696220 3.236117 8.269488 5.450314 3.783771 2.608569 4.340078 0.000000 9.011008 5.333190 5.500364 5.934045 3.457341 3.443601 3.916511 4.691760 4.731748 2.174113 2.177231 1.095018 5.066832 5.849080 6.411124 7.047336 5.294236 7.267356 6.135334 5.559259 4.857229 2.496884 2.516029 0.000000 4.959881 4.732825 7.832555 6.747524 2.736857 4.998155 4.016904 2.183524 6.396600 2.783374 5.004242 4.054594 1.095650 3.437937 2.164367 3.918834 6.865052 3.413884 4.804894 6.596071 7.169170 2.345825 6.013139 4.563990 0.000000 4.967087 2.427559 7.248958 6.126680 2.762617 4.156169 2.878084 2.178297 4.947971 4.018756 5.064171 5.012318 3.433156 1.092906 3.923759 2.169311 6.026343 3.419711 3.268017 4.464640 5.609031 4.465322 6.070010 5.991587 4.344786 0.000000 2.925981 6.186749 10.071820 8.709038 4.709667 7.130914 5.909927 3.463961 8.428220 5.068987 7.345752 6.434920 2.183741 3.924522 1.093706 3.447522 8.964942 2.177714 6.070397 8.389561 9.248435 4.516494 8.398508 6.940282 2.499754 5.017389 0.000000 2.927239 4.667187 9.629179 8.241058 4.726102 6.571303 5.205514 3.459894 7.392548 5.841304 7.390019 7.080417 3.917296 2.181130 3.446765 1.093900 8.343945 2.177418 4.945381 6.844563 8.102671 5.903489 8.443020 7.955131 5.012692 2.506082 4.346830 0.000000 7.708775 2.131628 4.507598 2.443889 3.705598 3.254733 2.750583 4.189689 3.266096 4.765718 4.440130 5.073762 5.043502 4.476354 5.972566 5.498481 3.136121 6.151989 1.105128 2.942169 4.359848 5.647336 5.132887 6.093310 5.271589 4.274091 6.779747 6.039175 0.000000 5.914828 2.141462 6.031102 4.153785 3.016371 3.858556 2.728535 2.860861 4.441064 4.262637 4.892921 5.056229 3.537325 3.081543 4.262320 3.889128 4.681892 4.394988 1.105935 4.106036 5.496623 4.890472 5.829000 6.074795 3.963129 3.227029 5.076401 4.526039 1.818632 0.000000 6.801094 2.069468 5.953865 4.035023 4.143298 4.242621 3.336332 4.113995 4.253309 5.481576 5.560597 6.076801 5.077300 3.806856 5.677801 4.568361 4.554117 5.440307 1.100721 3.522410 5.244880 6.256631 6.364508 7.158503 5.646999 3.449038 6.582172 4.830985 1.812464 1.805609 0.000000 12.029920 5.643323 0.996427 2.394583 6.363637 4.164852 5.278198 7.652671 3.283583 6.470087 4.385755 5.607223 8.491195 8.325442 9.785304 9.640469 1.971304 10.284497 5.715825 3.998549 3.407475 7.471478 3.927054 6.100437 8.266272 7.962734 10.501599 10.268767 4.792149 6.393055 6.350561 0.000000 0.8740553 0.1466829 0.1338009 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9074 LenP2D= 29527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.05D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1263.62263247165 -1263.62905001944 -0.006417547790 -1263.86519761763 -0.236147598190 -1263.61221281873 0.252984798900 -1263.95922907313 -0.347016254406 -1263.98197096013 -0.022741887002 -1263.98403542777 -0.002064467635 -1263.98414706373 -0.000111635958 -1263.98416290190 -0.000015838175 -1263.98424141598 -0.000078514081 -1263.98424121379 0.000000202192 -1263.98424192513 -0.000000711342 -1263.98424207708 -0.000000151943 -1263.98424213862 -0.000000061545 -1263.98424214253 -0.000000003913 -1263.98424214285 -0.000000000315 -1263.98424214290 -0.000000000050 -1263.98424214291 -0.000000000015 -1263.98424214 18 1.260219213659e+03 -5.913334496792e+03 1.917392785744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09752132e+00 8.60859826e-03 1.13174206e-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 25 26 27 28 29 30 31 32 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044146315 0.016282885 0.000207594 -0.008251613 0.007609305 -0.029031458 0.021135056 0.008662092 -0.021308474 -0.010076364 0.004916236 0.042700682 0.004395319 -0.009720760 0.002374759 0.013954341 -0.002433381 -0.006627664 0.006717524 -0.017027707 0.007647590 -0.003531903 0.004654322 -0.001140738 0.005244224 -0.000430866 -0.006196080 0.000290873 -0.010550664 0.003182238 0.001901037 -0.007236390 0.001191135 0.003577538 -0.010931413 0.004235094 -0.003028581 0.004317557 0.007132525 -0.004908348 -0.001759991 -0.007303149 -0.003743988 0.006341663 0.011949915 -0.006407396 -0.003188461 -0.011505537 -0.010805904 -0.010244264 -0.019399937 0.028970343 -0.010536132 -0.000134226 -0.002824651 0.020424684 0.011569885 -0.000824023 0.005125329 -0.004190780 0.005248406 -0.001092978 -0.003425489 -0.006107327 -0.000387099 0.000977503 0.006791145 -0.000442337 -0.000947560 0.001065117 -0.005985777 0.002249305 0.004046654 -0.000420307 0.003419339 0.003489757 -0.002114089 -0.003087432 -0.004042392 0.002903022 0.003633922 -0.004937963 0.000314711 -0.003377805 0.007127192 0.005877060 0.000933645 0.002260937 -0.002686546 0.005097375 -0.006157152 0.004148345 -0.000660709 0.003578456 0.005611949 0.009834532 0.044146315 0.010510513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1264.01322271574 -1264.01378126420 -0.000558548456 -1264.01378360706 -0.000002342861 -1264.01378325812 0.000000348933 -1264.01385600672 -0.000072748599 -1264.01385460930 0.000001397427 -1264.01385645171 -0.000001842415 -1264.01385643797 0.000000013742 -1264.01385648360 -0.000000045627 -1264.01385648554 -0.000000001943 -1264.01385648564 -0.000000000103 -1264.01385648565 -0.000000000003 -1264.01385649 12 1.258805630302e+03 -5.836914437226e+03 1.879961159526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97456 1.01042 1.08747 0.92794 1.78314 1.80117 1.80324 0.22886 0.22795 0.22732 0.67341 0.89770 0.92910 0.59229 0.95554 0.97226 1.13231 0.85945 0.93664 0.92204 1.35701 0.95238 1.12164 0.47065 0.16687 0.39211 1.13239 0.85935 0.95748 0.88424 1.04465 1.21094 1.18330 0.27100 0.44972 0.41702 1.13253 0.85916 0.97670 0.84959 1.24372 1.04164 1.09176 0.43682 0.25872 0.34802 1.17433 0.81380 0.75057 0.45431 0.89877 0.88098 0.82882 -0.11060 -0.09748 0.14142 1.17438 0.81388 0.75121 0.43204 0.88569 0.87840 0.82265 -0.16668 -0.04440 0.12642 1.17443 0.81372 0.76193 0.39986 0.93521 0.78985 0.80330 0.09166 0.08143 0.15261 1.17435 0.81387 0.75026 0.46782 0.89214 0.80203 0.90723 -0.09613 0.20458 -0.22173 1.17417 0.81416 0.72160 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0.23265 0.50833 0.21887 0.51241 0.25758 0.51401 0.25601 0.47316 0.14998 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 26 27 28 29 30 31 32 Cl O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.060252 -0.311092 -0.410086 -0.238672 0.265071 0.326413 -0.004004 0.305586 -0.627343 -0.397164 -0.372948 -0.248298 -0.400979 -0.354138 -0.220870 -0.219313 0.209513 -0.113250 -0.537314 0.272844 0.248963 0.248877 0.254311 0.229777 0.250204 0.284192 0.254570 0.255754 0.272799 0.230014 0.229974 0.376860 0.00000 1.10613237e+00 -4.02880759e-01 3.54592817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8115 -1.0240 0.9013 3.1250 -118.6923 -116.0993 -111.7409 -0.6988 0.3312 -5.9678 -3.1814 -0.5885 3.7699 -0.6988 0.3312 -5.9678 296.1529 -35.7886 -0.8002 39.2585 -10.0429 22.5085 25.4561 -10.9175 3.8422 5.1055 -8030.6907 -1182.2546 -550.9154 270.6490 309.7392 10.3140 90.3596 119.7717 135.5999 -1589.9107 -1328.1425 -287.3297 25.2192 48.9828 28.1120 0 -1264.0138565 7.943E-9 1.122E-5 -2.3653298,-0.4375062,2.802836,-0.5195353,0.246231,-4.4368985 C01 [X(C15H13Cl1O3)] 1.1061324 -0.4028808 0.3545928 @ 0.000000947 -0.000006890 0.000003728 -0.000009760 0.000014801 0.000002195 -0.000010079 -0.000014911 -0.000015817 0.000011122 0.000009219 0.000002476 -0.000004525 -0.000001064 -0.000001064 0.000011390 -0.000003521 -0.000010347 0.000017508 -0.000025642 0.000015870 0.000010135 0.000009717 -0.000006101 -0.000027461 -0.000031392 0.000032147 0.000001648 0.000005845 -0.000001194 0.000002152 -0.000000170 -0.000014839 -0.000003795 0.000001598 -0.000000758 0.000000443 -0.000009303 0.000001843 -0.000009565 -0.000001740 0.000004595 0.000006155 -0.000005759 0.000003269 -0.000001398 -0.000001065 0.000003283 -0.000035714 0.000023319 0.000026741 -0.000001342 -0.000002042 -0.000002132 -0.000003025 -0.000012129 0.000002096 0.000031062 0.000017087 -0.000015793 0.000006695 0.000011899 -0.000017404 -0.000001462 -0.000004389 -0.000002653 0.000006270 0.000018172 -0.000001435 0.000002876 -0.000002062 -0.000007564 0.000001846 -0.000009328 0.000000276 -0.000001323 -0.000001380 -0.000001844 0.000001460 -0.000008646 0.000002430 -0.000001093 -0.000000736 0.000001263 -0.000001736 0.000006653 0.000006443 0.000005366 0.000003409 -0.000003193 -0.000002417 0.000009636 0.000003496 -0.000002379 0.000010813 -0.000010013 263.61169999999987 AuxInfo=1/0/N:19,12,11,10,13,14,15,16,9,8,6,18,5,17,7,1,3,4,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClOOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s5;s6;s10s11;s8;s8;s13;s14;s3s4s9;s1s15s16;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000053807 EM64L-G09RevD.01 21-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61169999999987 0 1 AuxInfo=1/0/N:19,12,11,10,13,14,15,16,9,8,6,18,5,17,7,1,3,4,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClOOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s5;s6;s10s11;s8;s8;s13;s14;s3s4s9;s1s15s16;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23638.inp" -scrdir="/scratch/" chk=000053807-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 000053807 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000131 0.000046 0.042127 0.013821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.401468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.1338327168 224 520 224 72 72 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 32 32 32 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 0 0 0 0 0 0 0 263.61169999999987 AuxInfo=1/0/N:19,12,11,10,13,14,15,16,9,8,6,18,5,17,7,1,3,4,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClOOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s5;s6;s10s11;s8;s8;s13;s14;s3s4s9;s1s15s16;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.816313 0.000000 11.510367 5.003280 0.000000 9.980270 3.716826 2.320013 0.000000 6.147207 2.473071 5.719620 4.907354 0.000000 8.443873 2.431789 3.377132 3.188311 2.484488 0.000000 7.053017 1.417577 4.586986 3.738028 1.428702 1.420608 0.000000 4.654587 2.961967 7.053665 5.927430 1.493521 3.867584 2.566507 0.000000 9.510215 2.853404 2.415867 2.482035 3.879332 1.527157 2.555788 5.121357 0.000000 6.928561 3.747251 5.837148 5.466902 1.421285 2.827753 2.438071 2.518349 4.354901 0.000000 8.998570 3.727372 3.638095 4.039409 2.856363 1.415499 2.446936 4.349023 2.556087 2.441437 0.000000 8.329114 4.238313 4.953226 5.111890 2.470406 2.451042 2.821529 3.825207 3.852990 1.409845 1.410493 0.000000 4.106929 4.236298 7.989746 6.792245 2.527067 4.957847 3.766029 1.422456 6.288074 3.021678 5.205235 4.403663 0.000000 4.110627 2.943336 7.673817 6.449998 2.547472 4.502428 3.127864 1.423164 5.505995 3.727927 5.241895 4.932200 2.441007 0.000000 2.795592 5.189730 9.298470 7.950979 3.832311 6.261167 4.980727 2.472153 7.521371 4.388914 6.590207 5.787038 1.411522 2.830869 0.000000 2.797803 4.191708 9.025854 7.658486 3.842753 5.902643 4.511870 2.468027 6.874887 4.902350 6.617272 6.198942 2.823426 1.411024 2.458449 0.000000 10.248320 3.692319 1.402955 1.251258 4.705698 2.512692 3.466336 5.921163 1.520765 5.103498 3.253099 4.518663 6.906916 6.451050 8.152581 7.766758 0.000000 1.825590 5.149866 9.740690 8.316486 4.321722 6.636199 5.258888 2.828997 7.752328 5.147474 7.174128 6.537246 2.424661 2.429245 1.407479 1.408375 8.510489 0.000000 6.738616 1.485883 5.304574 3.440046 3.236918 3.373830 2.445469 3.424028 3.630762 4.504384 4.609615 5.068115 4.373645 3.480926 5.185475 4.452342 3.910983 5.200073 0.000000 9.147140 2.351093 3.221892 2.731238 4.042646 2.151819 2.623016 5.050449 1.102765 4.820952 3.432213 4.591665 6.314727 5.160319 7.422215 6.460149 2.136508 7.463264 3.141949 0.000000 10.312856 3.758963 2.423516 3.316507 4.580870 2.173632 3.366852 5.884270 1.101356 4.853792 2.763531 4.130205 7.077605 6.238559 8.331402 7.624779 2.145680 8.547584 4.684129 1.802346 0.000000 6.583281 4.638181 6.873437 6.482159 2.173367 3.922793 3.431636 2.707335 5.449883 1.095599 3.431231 2.170855 2.744859 3.962395 3.992185 4.912040 6.171791 4.903682 5.308206 5.893375 5.922928 0.000000 10.093548 4.602335 3.176626 4.204543 3.952567 2.173081 3.438137 5.445106 2.751123 3.438027 1.096247 2.181316 6.276974 6.311754 7.669466 7.696220 3.236116 8.269488 5.450314 3.783771 2.608568 4.340078 0.000000 9.011007 5.333189 5.500364 5.934044 3.457341 3.443600 3.916510 4.691759 4.731748 2.174114 2.177232 1.095018 5.066831 5.849079 6.411123 7.047335 5.294236 7.267355 6.135334 5.559259 4.857229 2.496884 2.516030 0.000000 4.959881 4.732825 7.832555 6.747524 2.736857 4.998155 4.016903 2.183525 6.396599 2.783373 5.004242 4.054594 1.095651 3.437938 2.164367 3.918834 6.865051 3.413885 4.804894 6.596071 7.169169 2.345824 6.013139 4.563990 0.000000 4.967087 2.427558 7.248957 6.126679 2.762618 4.156168 2.878085 2.178297 4.947970 4.018756 5.064171 5.012318 3.433155 1.092906 3.923760 2.169311 6.026343 3.419711 3.268018 4.464640 5.609031 4.465321 6.070009 5.991587 4.344786 0.000000 2.925980 6.186748 10.071819 8.709038 4.709666 7.130915 5.909927 3.463961 8.428219 5.068986 7.345752 6.434919 2.183741 3.924522 1.093705 3.447521 8.964942 2.177715 6.070397 8.389561 9.248435 4.516494 8.398507 6.940282 2.499755 5.017389 0.000000 2.927240 4.667186 9.629178 8.241058 4.726102 6.571303 5.205514 3.459894 7.392547 5.841303 7.390019 7.080417 3.917296 2.181130 3.446765 1.093900 8.343944 2.177418 4.945381 6.844563 8.102671 5.903489 8.443020 7.955131 5.012692 2.506082 4.346830 0.000000 7.708774 2.131628 4.507598 2.443889 3.705597 3.254733 2.750583 4.189689 3.266096 4.765718 4.440131 5.073762 5.043502 4.476354 5.972566 5.498482 3.136121 6.151989 1.105128 2.942168 4.359847 5.647335 5.132886 6.093309 5.271589 4.274091 6.779746 6.039175 0.000000 5.914828 2.141463 6.031101 4.153784 3.016371 3.858557 2.728536 2.860861 4.441064 4.262637 4.892922 5.056230 3.537324 3.081543 4.262320 3.889129 4.681892 4.394988 1.105935 4.106036 5.496623 4.890471 5.829000 6.074794 3.963129 3.227029 5.076401 4.526039 1.818632 0.000000 6.801094 2.069469 5.953864 4.035023 4.143298 4.242622 3.336333 4.113995 4.253309 5.481576 5.560597 6.076802 5.077300 3.806857 5.677801 4.568362 4.554117 5.440307 1.100721 3.522411 5.244880 6.256631 6.364507 7.158503 5.646999 3.449038 6.582172 4.830985 1.812464 1.805609 0.000000 12.029919 5.643324 0.996427 2.394583 6.363637 4.164852 5.278197 7.652670 3.283583 6.470087 4.385755 5.607223 8.491194 8.325442 9.785303 9.640469 1.971304 10.284497 5.715824 3.998548 3.407475 7.471478 3.927054 6.100437 8.266272 7.962734 10.501598 10.268766 4.792149 6.393054 6.350560 0.000000 C15H13ClO3 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 0 0 0 0 0 0 0 263.61169999999987 AuxInfo=1/0/N:19,12,11,10,13,14,15,16,9,8,6,18,5,17,7,1,3,4,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClOOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s5;s6;s10s11;s8;s8;s13;s14;s3s4s9;s1s15s16;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8740553 0.1466829 0.1338009 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= 10440 NPrTT= 53087 LenC2= 9074 LenP2D= 29527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.05D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1263.69043207442 -1263.67771678785 0.012715286571 -1263.88851326144 -0.210796473592 -1263.77037222418 0.118141037266 -1263.99860580155 -0.228233577378 -1264.01203984401 -0.013434042460 -1264.01348601760 -0.001446173587 -1264.01367003488 -0.000184017284 -1264.01368168818 -0.000011653292 -1264.01385289293 -0.000171204756 -1264.01385114923 0.000001743705 -1264.01385352264 -0.000002373415 -1264.01385351544 0.000000007203 -1264.01385358335 -0.000000067913 -1264.01385359213 -0.000000008774 -1264.01385359308 -0.000000000950 -1264.01385359307 0.000000000006 -1264.01385359311 -0.000000000040 -1264.01385359 18 1.258805452212e+03 -5.836914143268e+03 1.879961004746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237422. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 5.70D+02 1.60D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 9.52D+01 1.91D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 6.76D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 7.17D-04 4.19D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 1.36D-07 3.12D-05. 13 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 1.07D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 2.62D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.236 -23.148 162.002 10.820 15.280 113.030 483.095 -59.290 320.408 37.490 51.149 218.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2399.700S 2017-05-21T22:26:48.000+02:00 -100.70281 -18.82172 -18.78073 -18.77671 -10.04932 -9.96965 -9.96841 -9.93702 -9.93174 -9.93028 -9.92954 -9.92493 -9.92370 -9.92203 -9.92120 -9.91665 -9.91641 -9.91632 -9.91509 -9.18183 -7.00753 -6.99393 -6.99354 -1.02651 -0.95515 -0.94596 -0.81253 -0.79270 -0.76586 -0.73199 -0.70078 -0.69229 -0.67219 -0.65245 -0.62184 -0.58240 -0.56612 -0.56161 -0.53411 -0.52651 -0.48078 -0.46025 -0.45216 -0.44705 -0.43332 -0.42498 -0.41944 -0.41636 -0.40915 -0.39963 -0.39091 -0.38763 -0.38094 -0.36729 -0.36466 -0.35176 -0.34977 -0.34226 -0.33466 -0.32883 -0.31632 -0.31563 -0.29753 -0.28851 -0.28516 -0.26869 -0.25194 -0.24360 -0.24114 -0.22754 -0.21964 -0.20612 -0.07214 -0.06560 -0.05160 -0.04115 -0.02408 -0.01425 0.02875 0.04259 0.07210 0.09431 0.09676 0.09880 0.10933 0.11655 0.12564 0.13392 0.13766 0.14346 0.14753 0.15306 0.15876 0.16298 0.16458 0.17238 0.17697 0.18327 0.18929 0.20250 0.20478 0.21624 0.22975 0.23563 0.24185 0.25898 0.26257 0.26894 0.27911 0.28459 0.29528 0.29907 0.30354 0.31188 0.31620 0.32882 0.33596 0.34060 0.35069 0.35281 0.35906 0.36254 0.37022 0.37800 0.37900 0.38818 0.38963 0.39703 0.40479 0.40944 0.42004 0.42913 0.43088 0.43216 0.45084 0.45281 0.46622 0.47308 0.47691 0.48765 0.50320 0.50793 0.52149 0.52688 0.54564 0.56367 0.57922 0.59586 0.59990 0.60781 0.61961 0.62999 0.63470 0.64445 0.64829 0.66902 0.68805 0.70892 0.72259 0.73972 0.74966 0.75620 0.77046 0.78896 0.79386 0.82491 0.83000 0.85727 0.88720 0.91609 0.92260 0.92551 0.93676 0.94522 0.95696 0.96615 0.98231 0.98449 1.00407 1.02716 1.04208 1.06405 1.08292 1.12067 1.12736 1.14418 1.15996 1.17915 1.18001 1.18641 1.22248 1.23351 1.25302 1.26517 1.31667 1.35438 1.44607 1.47187 1.58886 1.66903 1.75636 5.87524 5.90609 5.91059 8.80564 22.24885 22.40135 22.43403 22.53186 22.54615 22.55903 22.56569 22.60345 22.63029 22.64707 22.68522 22.69189 22.70728 22.76725 22.78838 41.43657 41.51874 41.56615 217.70726 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 26 27 28 29 30 31 32 Cl O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.060259 -0.311082 -0.410070 -0.238674 0.264926 0.326252 -0.003929 0.305705 -0.627338 -0.397093 -0.372856 -0.248286 -0.401046 -0.354111 -0.220845 -0.219353 0.209550 -0.113237 -0.537269 0.272870 0.248985 0.248818 0.254327 0.229755 0.250177 0.284170 0.254548 0.255758 0.272801 0.230006 0.229943 0.376856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C C C C C C C C -0.060259 -0.311082 -0.033214 -0.238674 0.264926 0.326252 -0.003929 0.305705 -0.105483 -0.148275 -0.118528 -0.018531 -0.150869 -0.069941 0.033703 0.036404 0.209550 -0.113237 0.195481 0.00000 -1.09765584e+00 5.07635693e-01 2.21349144e-01 2.86236397e+02 -2.31484416e+01 1.62001845e+02 1.08199102e+01 1.52800871e+01 1.13029856e+02 -4.7166 -0.0015 0.0001 0.0012 3.0712 5.3540 22.1698 31.0579 53.0803 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0702 31.0397 53.0731 57.9437 63.3192 96.0203 128.3194 135.5434 155.0701 180.6953 203.3252 235.0434 250.1691 267.1877 302.8191 350.4257 384.5893 405.6233 409.9989 442.0023 452.4276 492.3420 529.6494 537.2737 558.6530 571.6250 593.2986 627.1315 648.8007 688.4149 712.0797 729.2925 766.8887 784.1542 794.0408 827.5681 834.4651 860.3603 878.8014 916.4618 934.8448 942.7529 951.9042 966.3110 978.4628 998.5637 1043.5574 1068.5864 1080.1133 1091.1293 1111.7194 1124.5702 1150.5180 1173.7950 1182.0710 1191.0110 1195.2318 1257.3221 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