Gaussian 09 GINC-KIMIK2071 CBGUSER 000273176 EM64L-G09RevD.01 13-Mar-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 251.02189999999985 0 1 AuxInfo=1/0/N:14,10,8,9,16,11,13,15,7,12,6,1,2,5,3,4/E:(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClOOOCC3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s4s8;s6;s7;s5s7;s1s11;s11;s2s12;s13s15;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24169.inp" -scrdir="/scratch/" chk=000273176.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 000273176 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 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 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 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 14 15 16 13 15 6 8 6 9 12 28 7 10 11 12 9 17 18 19 20 21 22 23 13 14 15 16 24 25 26 16 27 1.7226 1.7091 1.4412 1.4479 1.4669 1.4534 1.351 1.0272 1.5124 1.5127 1.4129 1.4114 1.5353 1.1026 1.1019 1.1023 1.102 1.1007 1.1 1.0976 1.4071 1.4886 1.4176 1.3981 1.1031 1.1018 1.1014 1.3874 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 3 3 3 4 4 7 6 6 11 3 3 3 9 9 17 4 4 4 8 8 19 6 6 6 21 21 22 7 7 13 5 5 7 1 1 11 11 11 11 24 24 25 2 2 12 13 13 15 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 8 9 28 4 7 10 7 10 10 11 12 12 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 13 14 14 7 15 15 11 16 16 24 25 26 25 26 26 12 16 16 15 27 27 109.3584 109.4876 113.1785 102.9787 112.0918 108.4911 110.5144 106.7472 115.1884 120.2549 120.9857 118.7215 104.6245 107.8878 104.3238 113.6065 114.7004 110.829 104.7548 104.4696 107.4085 114.3745 113.9131 111.0074 110.8375 110.7946 112.2001 107.1059 107.9183 107.7793 118.7325 123.3175 117.9483 125.2108 113.7869 121.0023 119.3281 117.831 122.8405 111.1771 114.1786 111.2336 105.7324 106.5752 107.5029 119.1956 120.4747 120.3295 118.3701 120.8385 120.7913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 9 9 9 6 6 6 28 28 3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 6 6 12 12 6 6 11 11 3 3 3 17 17 17 18 18 18 7 7 14 14 7 7 7 13 13 13 5 5 7 7 1 1 11 11 2 2 12 12 3 3 3 3 3 3 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 6 6 6 8 8 8 6 6 6 9 9 9 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 7 10 9 17 18 3 7 10 8 19 20 7 15 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 13 14 13 14 5 15 5 15 4 19 20 4 19 20 4 19 20 1 16 1 16 24 25 26 24 25 26 2 16 2 16 15 27 15 27 13 27 13 27 -30.4024 88.3923 -143.2871 22.9524 -98.3198 143.7728 26.2587 -93.6303 140.4159 -12.6589 -133.2371 108.799 0.3327 -179.7706 47.8069 -134.4592 162.0537 -20.2124 -76.8842 100.8497 24.4806 143.244 -96.2415 -85.8805 32.8829 153.3974 151.0304 -90.2062 30.3083 178.2778 -1.235 0.493 -179.0197 1.3815 -178.5081 179.1495 -0.7402 -5.9096 107.8561 -122.9884 111.5075 -134.7268 -5.5713 -119.5788 -5.8131 123.3424 -179.7634 -0.0041 -0.2243 179.535 -123.6079 -4.0909 117.7886 56.8758 176.3928 -61.7277 0.462 -179.4082 -179.6365 0.4933 179.5131 -0.3614 -0.2496 179.8759 -179.863 0.0115 0.0055 179.88 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7487 LenP2D= 24567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00195 0.00746 0.00992 0.01297 0.01454 0.01740 0.02002 0.02030 0.02057 0.02094 0.02121 0.02189 0.02411 0.04442 0.04920 0.05420 0.05789 0.05868 0.05910 0.05940 0.06954 0.07550 0.08420 0.09162 0.09974 0.10987 0.11142 0.11749 0.12634 0.14709 0.15360 0.15987 0.16000 0.16006 0.16023 0.16085 0.16237 0.18752 0.21407 0.21651 0.23047 0.24071 0.24949 0.25017 0.25155 0.27737 0.28000 0.28347 0.29715 0.31351 0.33123 0.33300 0.33379 0.33411 0.33441 0.33478 0.33524 0.33570 0.33626 0.33690 0.33955 0.34087 0.34389 0.34650 0.35291 0.36306 0.37162 0.38943 0.39707 0.42141 0.44723 0.45242 0.45490 0.47756 0.54214 0.60047 0.95215 RFO step: Lambda=-3.10798993D-07. 1 2 3 0.00210198 0.00000380 0.00000000 0.00000654 0.00000550 0.00000550 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 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 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 3.46378 3.42211 2.76337 2.79357 2.87982 2.81858 2.61555 1.92812 2.93444 2.88048 2.71159 2.71850 2.92122 2.09072 2.07715 2.08223 2.08505 2.08205 2.08394 2.08245 2.67635 2.87379 2.68109 2.65520 2.08829 2.07096 2.09049 2.64479 2.06390 1.83779 1.88830 1.87465 1.78421 1.97484 1.91020 1.92257 1.87369 1.98521 2.09039 2.09057 2.09844 1.79110 1.92481 1.86730 1.95323 1.98933 1.93077 1.81117 1.87289 1.90076 1.96531 1.97603 1.93009 1.91202 1.91393 1.93029 1.90780 1.91075 1.88879 2.04395 2.17141 2.06755 2.16325 2.04055 2.07930 2.08829 2.03427 2.16057 1.92213 1.97209 1.91973 1.88074 1.85261 1.91236 2.08096 2.07950 2.12272 2.06087 2.11537 2.10694 -0.69198 1.37502 -2.67450 0.73837 -1.34505 2.83728 0.37861 -1.72511 2.38796 0.06018 -2.02372 2.16965 0.12419 -3.03177 0.86947 -2.36528 2.85430 -0.38045 -1.32455 1.72389 0.88482 2.97862 -1.22287 -1.03892 1.05488 3.13657 3.11268 -1.07670 1.00499 3.08228 -0.03376 0.03427 -3.08177 0.04545 -3.08148 3.09345 -0.03348 -0.47286 1.54671 -2.53086 1.59061 -2.67301 -0.46738 -2.48518 -0.46561 1.74001 3.13863 -0.01494 -0.02694 3.10267 -2.23048 -0.12634 2.01678 0.93699 3.04113 -1.09894 0.02439 -3.11576 -3.13084 0.01219 3.12423 -0.01234 -0.00573 3.14089 -3.13297 0.00362 0.00718 -3.13941 0.00002 -0.00005 0.00007 0.00001 0.00011 0.00011 0.00003 0.00003 0.00001 0.00003 -0.00008 0.00007 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00005 -0.00006 0.00004 0.00001 -0.00006 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00002 0.00002 0.00001 -0.00011 0.00010 0.00004 0.00001 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00006 -0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00001 0.00000 -0.00004 0.00000 -0.00007 0.00001 -0.00006 -0.00007 0.00007 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00002 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00011 0.00011 0.00001 -0.00001 0.00006 -0.00007 0.00000 -0.00003 0.00004 0.00005 -0.00002 -0.00005 0.00001 -0.00007 0.00002 -0.00007 0.00009 0.00002 0.00002 0.00003 -0.00011 -0.00001 0.00006 0.00000 0.00001 -0.00003 0.00016 -0.00009 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00003 -0.00006 0.00002 0.00003 0.00000 0.00007 -0.00004 -0.00001 -0.00005 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00001 0.00020 0.00022 0.00026 -0.00008 0.00003 0.00003 -0.00024 -0.00030 -0.00033 0.00016 0.00015 0.00019 -0.00002 -0.00006 0.00015 -0.00002 0.00017 0.00000 0.00016 -0.00001 -0.00059 -0.00071 -0.00067 -0.00054 -0.00066 -0.00061 -0.00054 -0.00066 -0.00061 -0.00021 -0.00004 -0.00004 0.00012 0.00019 0.00022 0.00002 0.00006 -0.00003 0.00001 0.00005 -0.00015 -0.00011 -0.00006 -0.00010 -0.00006 -0.00002 0.00018 0.00000 0.00002 -0.00015 -0.00011 -0.00014 -0.00016 0.00006 0.00002 0.00001 -0.00002 -0.00001 -0.00006 -0.00004 -0.00015 -0.00009 0.00001 0.00008 0.00002 -0.00005 0.00001 -0.00006 0.00005 -0.00018 0.00024 0.00007 0.00025 0.00035 -0.00010 0.00000 -0.00007 0.00009 -0.00001 0.00010 -0.00013 -0.00001 0.00004 -0.00008 -0.00001 0.00001 0.00001 0.00002 -0.00021 -0.00006 0.00008 0.00002 -0.00009 0.00005 0.00014 -0.00009 0.00006 0.00022 -0.00003 0.00015 0.00012 -0.00010 0.00002 0.00011 -0.00007 -0.00007 -0.00019 0.00017 0.00003 0.00015 0.00007 0.00005 -0.00005 -0.00005 -0.00013 0.00010 -0.00026 0.00000 -0.00008 0.00014 0.00007 0.00010 0.00007 -0.00020 0.00001 0.00002 0.00000 0.00005 -0.00036 0.00030 0.00008 0.00000 -0.00008 0.00004 0.00006 -0.00010 0.00015 -0.00010 -0.00005 0.00026 -0.00003 -0.00023 -0.00006 0.00015 -0.00009 0.00017 -0.00014 -0.00003 0.00076 0.00091 0.00076 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0.00007 0.00011 0.00004 -0.00004 -0.00008 0.00000 -0.00003 0.00006 -0.00036 0.00029 0.00007 -0.00005 -0.00003 0.00007 0.00001 -0.00008 0.00018 -0.00010 0.00003 0.00022 -0.00004 -0.00029 -0.00004 0.00013 -0.00008 0.00013 -0.00012 -0.00002 0.00096 0.00113 0.00102 -0.00059 -0.00053 -0.00044 -0.00096 -0.00103 -0.00100 0.00055 0.00070 0.00079 -0.00019 -0.00069 0.00125 0.00121 0.00143 0.00139 0.00137 0.00133 -0.00191 -0.00191 -0.00194 -0.00197 -0.00197 -0.00200 -0.00202 -0.00202 -0.00206 0.00020 0.00085 0.00023 0.00088 -0.00069 -0.00019 -0.00074 -0.00024 0.00003 -0.00022 -0.00002 0.00006 -0.00018 0.00001 -0.00016 -0.00041 -0.00021 0.00029 -0.00005 -0.00033 -0.00067 -0.00515 -0.00481 -0.00523 -0.00449 -0.00415 -0.00457 0.00031 0.00053 -0.00016 0.00006 -0.00045 -0.00024 -0.00012 0.00009 0.00034 0.00012 0.00012 -0.00009 3.46377 3.42188 2.76363 2.79364 2.88002 2.81893 2.61537 1.92812 2.93430 2.88050 2.71165 2.71857 2.92106 2.09071 2.07718 2.08217 2.08504 2.08206 2.08395 2.08247 2.67620 2.87371 2.68120 2.65524 2.08820 2.07101 2.09062 2.64473 2.06393 1.83810 1.88834 1.87481 1.78432 1.97480 1.91016 1.92268 1.87360 1.98518 2.09026 2.09071 2.09843 1.79125 1.92481 1.86737 1.95311 1.98937 1.93066 1.81126 1.87267 1.90067 1.96522 1.97624 1.93016 1.91213 1.91398 1.93025 1.90772 1.91075 1.88876 2.04401 2.17105 2.06784 2.16332 2.04050 2.07927 2.08836 2.03427 2.16049 1.92231 1.97199 1.91976 1.88096 1.85257 1.91208 2.08092 2.07963 2.12264 2.06100 2.11525 2.10692 -0.69103 1.37616 -2.67348 0.73778 -1.34558 2.83684 0.37765 -1.72613 2.38696 0.06073 -2.02302 2.17045 0.12400 -3.03245 0.87072 -2.36407 2.85573 -0.37906 -1.32318 1.72522 0.88291 2.97671 -1.22482 -1.04089 1.05291 3.13457 3.11066 -1.07873 1.00293 3.08248 -0.03291 0.03450 -3.08089 0.04476 -3.08167 3.09271 -0.03371 -0.47283 1.54649 -2.53088 1.59067 -2.67319 -0.46737 -2.48534 -0.46602 1.73980 3.13892 -0.01499 -0.02727 3.10201 -2.23563 -0.13114 2.01155 0.93250 3.03698 -1.10351 0.02470 -3.11523 -3.13100 0.01225 3.12378 -0.01258 -0.00585 3.14098 -3.13264 0.00375 0.00730 -3.13950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000031 0.009568 0.002102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.459366e-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 R27 R28 R29 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 14 15 16 13 15 6 8 6 9 12 28 7 10 11 12 9 17 18 19 20 21 22 23 13 14 15 16 24 25 26 16 27 1.833 1.8109 1.4623 1.4783 1.5239 1.4915 1.3841 1.0203 1.5528 1.5243 1.4349 1.4386 1.5458 1.1064 1.0992 1.1019 1.1034 1.1018 1.1028 1.102 1.4163 1.5207 1.4188 1.4051 1.1051 1.0959 1.1062 1.3996 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0 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 6 6 12 3 3 3 4 4 7 6 6 11 3 3 3 9 9 17 4 4 4 8 8 19 6 6 6 21 21 22 7 7 13 5 5 7 1 1 11 11 11 11 24 24 25 2 2 12 13 13 15 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 8 9 28 4 7 10 7 10 10 11 12 12 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 13 14 14 7 15 15 11 16 16 24 25 26 25 26 26 12 16 16 15 27 27 105.2978 108.1916 107.4095 102.2277 113.1501 109.4466 110.1552 107.3547 113.7444 119.7708 119.7806 120.2317 102.6225 110.2832 106.9886 111.9118 113.9801 110.625 103.7723 107.3085 108.9058 112.6038 113.2184 110.5861 109.5508 109.6604 110.5975 109.3089 109.478 108.2194 117.1098 124.4124 118.4621 123.9451 116.9147 119.1352 119.6504 116.5548 123.7915 110.13 112.9927 109.9925 107.7585 106.1465 109.5704 119.2303 119.1468 121.6228 118.0789 121.2016 120.7188 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 8 8 8 6 6 6 9 9 9 6 6 6 28 28 3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 6 6 12 12 6 6 11 11 3 3 3 17 17 17 18 18 18 7 7 14 14 7 7 7 13 13 13 5 5 7 7 1 1 11 11 2 2 12 3 3 3 3 3 3 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 6 6 6 8 8 8 6 6 6 9 9 9 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 7 10 9 17 18 3 7 10 8 19 20 7 15 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 13 14 13 14 5 15 5 15 4 19 20 4 19 20 4 19 20 1 16 1 16 24 25 26 24 25 26 2 16 2 16 15 27 15 27 13 27 13 -39.6478 78.7831 -153.2378 42.3055 -77.0656 162.5642 21.6927 -98.8413 136.8199 3.448 -115.9509 124.3119 7.1154 -173.7075 49.817 -135.5204 163.5395 -21.798 -75.8908 98.7717 50.6964 170.6624 -70.0655 -59.5258 60.4402 179.7123 178.3433 -61.6906 57.5815 176.6018 -1.9341 1.9636 -176.5722 2.6042 -176.5557 177.2418 -1.9181 -27.0929 88.6198 -145.0074 91.1353 -153.152 -26.7792 -142.3902 -26.6775 99.6954 179.8303 -0.8559 -1.5437 177.7701 -127.797 -7.2385 115.5532 53.6855 174.244 -62.9643 1.3975 -178.5198 -179.3841 0.6986 179.0052 -0.7071 -0.3281 179.9596 -179.5062 0.2076 0.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.02189999999985 AuxInfo=1/0/N:14,10,8,9,16,11,13,15,7,12,6,1,2,5,3,4/E:(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClOOOCC3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s4s8;s6;s7;s5s7;s1s11;s11;s2s12;s13s15;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.362691 0.000000 5.453660 6.285035 0.000000 6.422618 5.223094 2.275650 0.000000 5.833963 2.807860 4.158265 2.532615 0.000000 5.240348 5.240429 1.441226 1.466909 2.975379 0.000000 4.012033 4.021102 2.450279 2.448258 2.452805 1.512361 0.000000 6.195627 6.388012 1.447857 2.367752 4.242538 2.357285 3.149933 0.000000 6.861531 5.790923 2.361359 1.453412 3.330154 2.384686 3.207584 1.535323 0.000000 5.812929 6.071898 2.397534 2.391393 3.828078 1.512669 2.553953 3.581922 3.568682 0.000000 2.705838 4.529470 2.955636 3.750409 3.704307 2.537055 1.412870 3.817993 4.321261 3.290974 0.000000 4.490047 2.700758 3.639371 2.794805 1.351015 2.545031 1.411415 3.974114 3.556915 3.503105 2.429995 0.000000 1.722594 3.978028 4.306296 4.856932 4.112861 3.818485 2.426389 4.983397 5.386220 4.550747 1.407062 2.767556 0.000000 2.954411 6.015839 2.845535 4.401096 5.001101 2.993323 2.553975 3.943829 4.849671 3.427028 1.488639 3.823568 2.481784 0.000000 3.964649 1.709077 4.816663 4.201648 2.319418 3.851566 2.462264 5.122518 4.826700 4.729606 2.820677 1.417583 2.392262 4.306771 0.000000 2.677854 2.692728 5.094239 5.064653 3.607613 4.357209 2.845190 5.555662 5.620204 5.166423 2.463388 2.433226 1.398130 3.794083 1.387365 0.000000 5.673725 6.114678 2.071877 3.089635 4.389004 2.913702 3.196206 1.102591 2.220073 4.290470 3.609671 3.933498 4.571424 3.804555 4.846156 5.127768 0.000000 7.013793 7.486152 2.024798 3.156603 5.273078 3.187927 4.162348 1.101875 2.232758 4.141899 4.721802 5.057096 5.934295 4.574963 6.218440 6.603194 1.814893 0.000000 7.925876 6.666910 3.063190 2.031763 4.076563 3.161343 4.198232 2.229156 1.102289 4.040239 5.341110 4.513592 6.454207 5.764846 5.819282 6.680317 3.061060 2.452791 0.000000 6.853595 5.176188 3.166275 2.070040 2.984784 3.019803 3.376022 2.223316 1.101961 4.338360 4.497198 3.341848 5.328348 5.266935 4.434743 5.327573 2.425525 3.015133 1.816661 0.000000 6.519613 7.119968 2.437798 2.870222 4.768099 2.164300 3.447618 3.613741 3.786933 1.100685 4.052425 4.497995 5.394976 3.840952 5.754860 6.137355 4.465104 3.879947 4.044906 4.733064 0.000000 6.524476 5.971460 3.278511 2.452378 3.610013 2.163210 3.070312 4.234775 3.824686 1.099955 4.028105 3.624713 5.144911 4.404873 4.866340 5.518624 4.998253 4.817073 4.144692 4.512709 1.770208 0.000000 5.201792 6.102543 2.981369 3.328852 4.267190 2.178859 2.667302 4.316458 4.487531 1.097560 2.984894 3.677802 4.129940 2.981594 4.672695 4.867795 4.855249 4.907638 5.069092 5.167501 1.777497 1.775336 0.000000 2.806895 6.476520 3.334878 5.098393 5.684163 3.792133 3.299866 4.167703 5.276659 4.418702 2.149284 4.473791 2.773243 1.103133 4.796791 4.113308 3.783075 4.706279 6.213286 5.609553 4.732852 5.421838 4.060264 0.000000 4.054762 6.588251 2.091771 3.952692 5.109085 2.555791 2.722739 3.350089 4.354470 2.859223 2.184830 4.124247 3.435919 1.101768 4.904444 4.641016 3.458969 3.811269 5.139995 4.972585 3.007695 3.935467 2.616318 1.757810 0.000000 2.881805 6.468875 3.736600 5.172260 5.637835 3.717266 3.266891 4.958023 5.795989 3.758577 2.148628 4.443542 2.806618 1.101354 4.790809 4.134125 4.893657 5.541435 6.670406 6.249078 4.158732 4.678647 3.015918 1.767219 1.776729 0.000000 2.823997 2.864010 6.155788 6.127275 4.480653 5.450480 3.938474 6.572960 6.641026 6.224630 3.450483 3.430556 2.171956 4.653698 2.161757 1.093345 6.062457 7.614278 7.703666 6.265549 7.201681 6.547285 5.861339 4.842845 5.586120 4.876741 0.000000 6.385410 3.832612 3.691622 1.698415 1.027216 2.524856 2.577610 3.739643 2.639490 3.304493 3.973210 1.993206 4.676586 5.068177 3.231018 4.414503 4.123355 4.675478 3.231412 2.520060 4.119233 2.999944 3.970082 5.800171 4.951873 5.742686 5.366099 0.000000 0.5168625 0.3767944 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22406 0.97432 1.00970 1.08694 0.92101 1.79825 1.78864 1.80232 0.22725 0.22786 0.22759 0.87146 0.75044 0.91558 0.82825 0.64081 0.96296 0.74381 1.22405 0.97438 1.00966 1.09096 0.91290 1.79889 1.78870 1.80139 0.22717 0.22783 0.22758 0.88026 0.75178 0.90478 0.83089 0.63274 0.93564 1.13235 0.85933 0.94321 0.91637 1.21657 1.15477 1.06385 0.37309 0.38191 0.23233 1.13232 0.85940 0.93410 0.92835 1.23442 1.10898 1.09573 0.41571 0.35727 0.29578 1.13221 0.85952 0.94027 0.88936 1.12167 1.09581 1.26827 0.30055 0.30689 0.49471 1.17459 0.81362 0.76133 0.50397 0.86387 0.67415 0.91705 0.01672 0.03130 0.00859 1.17422 0.81384 0.74107 0.39880 0.88349 0.91197 0.85315 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3.8490 -4.7998 -0.5037 5.4748 -9.4681 3.9933 3.8490 -4.7998 -0.5037 105.3596 8.4737 26.0921 45.2148 18.0925 -14.3707 39.7258 5.0113 9.9401 -2.3752 -2829.9864 -2081.7817 -545.6067 -60.0490 -189.5635 -48.7173 96.8827 -143.0830 94.8300 -870.8245 -570.1759 -427.8573 25.2787 -60.6284 -23.4604 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 0 251.02189999999985 AuxInfo=1/0/N:14,10,8,9,16,11,13,15,7,12,6,1,2,5,3,4/E:(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClOOOCC3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s4s8;s6;s7;s5s7;s1s11;s11;s2s12;s13s15;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.521604 0.000000 5.662699 6.465509 0.000000 6.627273 5.353150 2.324801 0.000000 6.016732 2.950174 4.202273 2.516480 0.000000 5.399545 5.376140 1.462313 1.523935 2.989909 0.000000 4.135235 4.131393 2.516962 2.522787 2.491754 1.552838 0.000000 6.230568 6.381617 1.478293 2.389996 4.158437 2.337603 3.057002 0.000000 7.135135 6.069863 2.360877 1.491528 3.456847 2.442594 3.337903 1.545844 0.000000 5.927631 6.155558 2.438439 2.455932 3.807689 1.524285 2.576994 3.650727 3.620155 0.000000 2.816732 4.662994 3.043825 3.847347 3.782449 2.585151 1.434912 3.747038 4.469442 3.307556 0.000000 4.637077 2.793122 3.720322 2.843642 1.384087 2.588401 1.438570 3.884802 3.720708 3.512524 2.491409 0.000000 1.832954 4.076795 4.404621 4.941119 4.186448 3.863766 2.432472 4.896719 5.553554 4.556491 1.416262 2.805001 0.000000 3.058775 6.179819 2.960854 4.533486 5.102374 3.067120 2.614971 3.958400 4.998561 3.469229 1.520742 3.917191 2.524150 0.000000 4.071225 1.810903 4.897117 4.253587 2.388807 3.885881 2.463698 5.016082 5.009235 4.718634 2.852108 1.418771 2.405036 4.369582 0.000000 2.763449 2.776144 5.193878 5.140690 3.688850 4.404903 2.853771 5.458173 5.810479 5.166943 2.488680 2.460477 1.405070 3.848600 1.399563 0.000000 5.573208 5.796503 2.131507 2.926551 4.015942 2.731854 2.849789 1.106359 2.211363 4.197357 3.357076 3.541393 4.282084 3.763622 4.441307 4.773118 0.000000 6.930720 7.439557 2.084008 3.305111 5.233520 3.270959 4.089234 1.099182 2.231363 4.397577 4.608176 4.978192 5.769671 4.539964 6.073703 6.430629 1.813551 0.000000 8.110352 7.056560 2.880998 2.101591 4.313327 3.131002 4.284410 2.216553 1.101869 3.988186 5.398668 4.714224 6.563084 5.758096 6.047434 6.869456 3.102653 2.460717 0.000000 7.387570 5.662526 3.288417 2.123326 3.272140 3.208436 3.711206 2.225282 1.103362 4.482271 4.879780 3.720106 5.754286 5.628384 4.863394 5.781436 2.439918 2.876261 1.812865 0.000000 6.904238 7.100219 2.613278 2.678232 4.533387 2.159020 3.519969 3.772823 3.632870 1.101775 4.269745 4.438496 5.583022 4.223687 5.722962 6.223647 4.553892 4.312636 3.687799 4.615946 0.000000 6.220132 5.726200 3.388274 2.688069 3.439158 2.161165 2.837611 4.417928 4.092272 1.102772 3.715340 3.356590 4.750244 4.174858 4.501652 5.110293 4.877888 5.264858 4.478802 4.795301 1.798200 0.000000 5.370279 6.507207 2.783845 3.432366 4.528109 2.172484 2.819549 4.177067 4.474210 1.101986 3.048864 3.938968 4.266548 2.861289 4.935355 5.092779 4.606958 4.849686 4.893777 5.344318 1.799439 1.786165 0.000000 2.827919 6.631037 3.516981 5.276515 5.809215 3.904533 3.367242 4.248749 5.492263 4.494888 2.165770 4.574343 2.780739 1.105074 4.852371 4.141436 3.872283 4.674339 6.273420 6.039705 5.177196 5.241298 3.928037 0.000000 4.150066 6.737720 2.179947 4.074996 5.184492 2.621276 2.768732 3.375716 4.449335 2.938285 2.194459 4.198246 3.457124 1.095905 4.946567 4.675597 3.467148 3.829701 5.056826 5.236402 3.468717 3.851724 2.399485 1.777907 0.000000 2.990141 6.590385 3.831552 5.268038 5.695845 3.756768 3.299591 4.974181 5.915152 3.754290 2.164899 4.499466 2.842419 1.106242 4.820240 4.167677 4.846203 5.549998 6.627839 6.582421 4.529058 4.336072 2.891470 1.767735 1.799155 0.000000 2.878122 2.911295 6.257633 6.199099 4.559249 5.496991 3.945898 6.472144 6.835089 6.221092 3.473724 3.450668 2.181060 4.704747 2.171004 1.092167 5.714715 7.418469 7.907354 6.726651 7.290003 6.113895 6.094286 4.860557 5.618220 4.912137 0.000000 6.458186 3.964405 3.591028 1.585988 1.020316 2.432534 2.505907 3.538314 2.626591 3.258585 3.929832 1.949821 4.639068 5.044835 3.230031 4.406244 3.644658 4.567952 3.377897 2.605345 3.801549 3.002683 4.142477 5.794024 4.909043 5.695832 5.365230 0.000000 0.4958578 0.3610184 0.2360830 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7453 LenP2D= 24404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1570.84047497377 -1570.91276832175 -0.072293347973 -1571.10564464390 -0.192876322152 -1571.11156318222 -0.005918538325 -1571.12839826669 -0.016835084470 -1571.12891251283 -0.000514246139 -1571.12893792228 -0.000025409451 -1571.12895391769 -0.000015995407 -1571.12890920055 0.000044717137 -1571.12890900342 0.000000197129 -1571.12890952917 -0.000000525743 -1571.12890975075 -0.000000221584 -1571.12890978320 -0.000000032453 -1571.12890978376 -0.000000000558 -1571.12890978380 -0.000000000035 -1571.12890978383 -0.000000000034 -1571.12890978382 0.000000000010 -1571.12890978 17 1.566514069951e+03 -6.519792077781e+03 1.976183533677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72867754e+00 -3.15912941e-01 -2.26239146e-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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.026469685 -0.041982258 -0.003187326 -0.024142352 0.040892942 -0.010484211 0.009618912 -0.015760160 0.010805347 0.003076875 0.017023394 0.014771952 0.026502198 0.035923089 0.007404816 0.000794677 -0.000792692 0.006445031 -0.008691192 -0.001198137 -0.004007641 0.002192066 -0.009872994 -0.010131338 0.006677828 0.012976509 -0.007114037 -0.000453756 -0.003073359 0.016743529 -0.002698773 -0.001524669 -0.000533136 -0.008911058 -0.004215689 -0.002194190 0.016869562 0.029351416 0.001669493 0.015561433 -0.016466222 0.006735608 0.018713206 -0.031952840 0.008005766 -0.006355362 -0.002028229 -0.001559977 0.001723967 0.003556543 -0.005965064 0.000239052 0.003180242 -0.005432766 0.001104877 -0.001455980 -0.006186613 0.002685583 -0.001183560 -0.006292297 0.001972964 0.000027505 -0.003025756 -0.002676048 0.002659376 -0.000992123 -0.002553589 -0.002057444 0.000283378 -0.001981569 -0.001562834 -0.001139605 -0.004340984 0.001554902 -0.000757260 -0.003796029 -0.002093481 0.001550820 0.000096784 0.000177330 -0.000009797 -0.014759587 -0.010102701 -0.005402606 0.041982258 0.012284688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1571.15194260065 -1571.15214757012 -0.000204969472 -1571.15214583279 0.000001737331 -1571.15214867018 -0.000002837392 -1571.15223857549 -0.000089905315 -1571.15223876232 -0.000000186825 -1571.15223862474 0.000000137576 -1571.15223898178 -0.000000357032 -1571.15223899633 -0.000000014558 -1571.15223899668 -0.000000000341 -1571.15223899672 -0.000000000048 -1571.15223899670 0.000000000021 -1571.15223900 12 1.565494559624e+03 -6.464414151775e+03 1.949007355827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704178 -100.699543 -18.811755 -18.803456 -18.777566 -10.041774 -9.985603 -9.980890 -9.978076 -9.966412 -9.966072 -9.943099 -9.938951 -9.929577 -9.907896 -9.894899 -9.183211 -9.178376 -7.008895 -7.004530 -6.995302 -6.994935 -6.990414 -6.989648 -1.019811 -0.969431 -0.928733 -0.822617 -0.786748 -0.767123 -0.738091 -0.702087 -0.680075 -0.663799 -0.627819 -0.600082 -0.590491 -0.548066 -0.528876 -0.494429 -0.480337 -0.468272 -0.463418 -0.443421 -0.428195 -0.420465 -0.399569 -0.390697 -0.384313 -0.380953 -0.369527 -0.365696 -0.363153 -0.357418 -0.355224 -0.339628 -0.332036 -0.319457 -0.317126 -0.297288 -0.292551 -0.271023 -0.264169 -0.261638 -0.249989 -0.248187 -0.227261 -0.195619 -0.060005 -0.039966 -0.033088 -0.002961 0.006618 0.028215 0.066050 0.073517 0.081726 0.089487 0.106441 0.111081 0.112750 0.124598 0.130856 0.136434 0.145365 0.147318 0.160906 0.165440 0.174712 0.182313 0.188158 0.193746 0.195356 0.208210 0.215738 0.216397 0.232302 0.244385 0.249650 0.268421 0.274757 0.281853 0.292207 0.294845 0.307984 0.317487 0.328208 0.336840 0.342348 0.351759 0.355192 0.364555 0.373395 0.383765 0.393793 0.397381 0.408026 0.414682 0.425188 0.442784 0.450957 0.480321 0.494842 0.506571 0.509733 0.521572 0.538644 0.557244 0.570810 0.591733 0.603147 0.628562 0.650096 0.670691 0.687693 0.692005 0.705677 0.717991 0.746149 0.773548 0.789298 0.806581 0.847882 0.856828 0.866776 0.885630 0.905126 0.914889 0.926302 0.937789 0.952788 0.965617 0.990726 1.002643 1.027520 1.042847 1.066066 1.081840 1.094788 1.103140 1.119915 1.125818 1.142238 1.156153 1.170885 1.173986 1.207435 1.222986 1.235965 1.284770 1.298015 1.337368 1.346258 1.689198 1.722721 1.793108 5.875713 5.885813 5.909755 5.916979 5.920776 5.940616 8.797887 8.869656 22.260028 22.448842 22.539048 22.544951 22.558169 22.608972 22.614809 22.635399 22.671147 22.698658 22.793627 41.507826 41.528694 41.556081 217.694362 217.781814 137.016871 137.016910 29.117277 29.116630 29.115648 15.961180 15.955615 15.958885 15.957928 15.954872 15.955123 15.955506 15.954245 15.953487 15.954329 15.955218 21.398109 21.398369 20.479232 20.478814 20.497424 20.497385 20.497743 20.498414 2.246739 2.527395 2.796416 1.847531 2.541100 1.964938 2.056950 1.879297 1.976994 1.668885 1.774724 1.627627 1.593825 1.869754 1.859945 1.566882 1.259187 1.410723 1.529542 1.543341 1.588357 1.709181 1.107634 1.377418 1.774266 1.327755 1.458547 1.317826 1.295325 1.255718 1.850667 1.857918 1.526142 1.679537 2.041750 2.193851 2.075001 2.406235 2.021548 2.381103 2.378380 2.360745 1.642397 1.932968 1.575521 1.794291 2.723054 2.500739 2.225098 2.388154 1.909922 1.420287 1.175851 1.416796 1.708333 1.688428 1.943953 1.496726 1.474960 1.496244 1.581706 1.381479 1.194803 1.230568 1.482637 1.687329 1.338841 1.507983 1.449218 1.434661 1.724662 1.772605 1.545898 1.139601 1.401952 1.516047 1.470937 1.661397 1.654778 1.604239 2.155447 1.704245 2.472542 1.422983 1.897265 2.389904 1.819210 1.915013 2.067606 2.031417 1.900012 2.044976 2.432083 2.343824 2.140433 1.909595 1.897223 1.674379 1.863216 2.091791 2.407296 2.167304 2.382234 2.639699 2.140620 2.467874 2.418497 2.584527 3.073348 2.793319 2.628514 3.104602 3.056938 2.978559 2.632385 2.589872 2.734943 2.694092 2.877344 2.767211 2.829764 2.651239 2.887907 3.010740 2.978254 2.964618 3.091020 2.954372 2.756110 3.084323 2.775974 2.691728 2.854974 2.766150 2.779353 2.796225 2.863814 2.807197 2.772091 3.223572 2.948231 3.294208 2.967309 3.108226 3.347983 3.152893 3.029089 2.913295 3.204325 5.216513 5.258563 5.266834 16.519216 16.517346 16.561091 16.571830 16.539513 16.511804 34.844702 34.899773 57.410160 57.406101 57.410686 57.394310 57.399101 57.386903 57.403437 57.395156 57.398216 57.397584 57.387171 105.842247 105.845549 105.845819 561.902321 561.998633 1.565494559624D+03 PT3601.700S 2018-03-13T16:51:56.000+01:00 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 Cl Cl O O O C C C C C C C C C C C H H H H H H H H H H H H -0.001227 0.036600 -0.273770 -0.362072 -0.409270 0.234812 0.171767 -0.325277 -0.327062 -0.743861 0.473021 0.212626 -0.357911 -0.856521 -0.357501 -0.256204 0.230675 0.241298 0.241214 0.239335 0.251506 0.239347 0.247955 0.244912 0.286379 0.242164 0.273640 0.403425 0.00000 -10.04177 -9.98560 -9.98089 -9.97808 -9.96641 -9.96607 -9.94310 -9.93895 -9.92958 -9.90790 -9.89490 -9.18321 -9.17838 -7.00889 -7.00453 -6.99530 -6.99494 -6.99041 -6.98965 -1.01981 -0.96943 -0.92873 -0.82262 -0.78675 -0.76712 -0.73809 -0.70209 -0.68007 -0.66380 -0.62782 -0.60008 -0.59049 -0.54807 -0.52888 -0.49443 -0.48034 -0.46827 -0.46342 -0.44342 -0.42819 -0.42046 -0.39957 -0.39070 -0.38431 -0.38095 -0.36953 -0.36570 -0.36315 -0.35742 -0.35522 -0.33963 -0.33204 -0.31946 -0.31713 -0.29729 -0.29255 -0.27102 -0.26417 -0.26164 -0.24999 -0.24819 -0.22726 -0.19562 -0.06000 -0.03997 -0.03309 -0.00296 0.00662 0.02822 0.06605 0.07352 0.08173 0.08949 0.10644 0.11108 0.11275 0.12460 0.13086 0.13643 0.14536 0.14732 0.16091 0.16544 0.17471 0.18231 0.18816 0.19375 0.19536 0.20821 0.21574 0.21640 0.23230 0.24438 0.24965 0.26842 0.27476 0.28185 0.29221 0.29485 0.30798 0.31749 0.32821 0.33684 0.34235 0.35176 0.35519 0.36456 0.37340 0.38377 0.39379 0.39738 0.40803 0.41468 0.42519 0.44278 0.45096 0.48032 0.49484 0.50657 0.50973 0.52157 0.53864 0.55724 0.57081 0.59173 0.60315 0.62856 0.65010 0.67069 0.68769 0.69201 0.70568 0.71799 0.74615 0.77355 0.78930 0.80658 0.84788 0.85683 0.86678 0.88563 0.90513 0.91489 0.92630 0.93779 0.95279 0.96562 0.99073 1.00264 1.02752 1.04285 1.06607 1.08184 1.09479 1.10314 1.11991 1.12582 1.14224 1.15615 1.17089 1.17399 1.20744 1.22299 1.23597 1.28477 1.29802 1.33737 1.34626 1.68920 1.72272 1.79311 5.87571 5.88581 5.90976 5.91698 5.92078 5.94062 8.79789 8.86966 22.26003 22.44884 22.53905 22.54495 22.55817 22.60897 22.61481 22.63540 22.67115 22.69866 22.79363 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0.22122 -0.13316 -0.15641 0.03745 -0.00415 -0.36298 -0.40393 0.48572 -0.94001 -0.05104 0.00328 -0.08252 0.74650 0.49496 -0.14573 -0.60089 0.40444 -0.10296 -0.99178 0.09865 -0.41286 -0.16547 -0.33636 0.14003 -0.43296 -0.02625 0.12831 -1.50143 -1.44598 1.17794 0.40542 1.56202 -0.64526 0.37628 -2.21926 -0.19323 0.34496 -0.01354 0.02364 -0.29036 1.62998 0.77695 -0.94217 -0.60427 -0.49377 0.11575 -0.67760 -0.32297 -0.04859 0.09355 0.02610 -0.00772 -0.00879 0.00575 0.04197 -0.11201 0.05209 -0.12270 0.06944 -0.03935 -0.03688 -0.02312 0.02899 0.02525 0.01557 -0.05079 -0.02578 0.01228 0.00086 0.05476 0.01454 -0.01203 -0.06244 -0.02378 0.01323 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 26 H 1S 2S 27 H 1S 2S 28 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97465 1.01012 1.08811 0.92759 1.79724 1.78788 1.80244 0.22773 0.22847 0.22788 0.85334 0.73368 0.91352 0.84977 0.68508 0.98104 0.74384 1.22401 0.97471 1.01005 1.09197 0.92011 1.79784 1.78797 1.80156 0.22762 0.22838 0.22787 0.86207 0.73612 0.90323 0.84775 0.67473 0.95572 1.13245 0.85925 0.94919 0.93423 1.21682 1.16055 1.02176 0.38468 0.38253 0.21764 1.13241 0.85935 0.93796 0.94160 1.19843 1.09216 1.11277 0.40612 0.35224 0.33684 1.13229 0.85943 0.94699 0.89774 1.11210 1.07761 1.27231 0.26811 0.32150 0.50475 1.17470 0.81362 0.75546 0.56048 0.83826 0.65782 0.91058 0.03553 0.04368 0.01966 1.17430 0.81389 0.73696 0.45637 0.86420 0.89662 0.84576 -0.05800 -0.12661 0.25270 1.17441 0.81415 0.74995 0.61989 0.96949 0.85236 0.76979 0.20571 0.09551 0.08340 1.17444 0.81419 0.74982 0.60414 0.89805 0.90988 0.77164 0.15821 0.10219 0.10963 1.17420 0.81422 0.72770 0.70127 0.94749 0.94195 0.84328 0.22053 0.22010 0.11392 1.17439 0.81385 0.75212 0.40377 0.88688 0.90604 0.78112 -0.21820 -0.08683 0.17355 1.17440 0.81386 0.76553 0.32930 0.90191 0.81781 0.82155 -0.07612 0.07246 0.17414 1.17443 0.81388 0.73699 0.71938 0.89008 0.78576 0.87308 0.00580 0.03061 0.24626 1.17416 0.81429 0.71984 0.73839 0.95001 0.86960 0.92351 0.24672 0.17029 0.23015 1.17440 0.81393 0.73602 0.71827 0.88472 0.81756 0.86098 0.01246 0.01974 0.24835 1.17435 0.81401 0.75179 0.51742 0.94522 0.89040 0.79311 0.17120 0.00198 0.20538 0.51238 0.25153 0.51348 0.23823 0.51485 0.24499 0.51275 0.25266 0.50658 0.24576 0.50605 0.25420 0.50804 0.24818 0.50598 0.24593 0.50927 0.21323 0.50614 0.24896 0.50750 0.21045 0.45064 0.15498 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 Cl Cl O O O C C C C C C C C C C C H H H H H H H H H H H H -0.056383 -0.015547 -0.259087 -0.369881 -0.392818 0.190201 0.143823 -0.334673 -0.292179 -0.704639 0.413300 0.205152 -0.276277 -0.836956 -0.286422 -0.264864 0.236088 0.248293 0.240166 0.234592 0.247669 0.239753 0.243780 0.248092 0.277497 0.244899 0.282043 0.394379 0.00000 1.83327816e+00 -5.47370228e-01 -3.00973208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6597 -1.3913 -0.7650 4.9228 -102.1332 -118.8229 -102.2052 3.5601 -5.9915 -1.2353 5.5873 -11.1025 5.5152 3.5601 -5.9915 -1.2353 111.8551 0.8912 26.0387 47.3692 21.0474 -18.1062 44.2040 4.7573 8.8355 -3.4297 -2949.1764 -2196.2179 -555.6784 -68.7243 -205.5651 -78.8396 91.1005 -154.6634 96.6285 -920.2512 -583.2323 -446.6309 27.9322 -68.8194 -30.7235 0 -1571.152239 5.259E-9 4.969E-5 4.1539841,-8.2544192,4.100435,2.6468627,-4.4545007,-0.9184048 C01 [X(C11H12Cl2O3)] 1.8332782 -0.5473702 -0.3009732 @ -0.000015218 -0.000013796 0.000008629 0.000040662 -0.000021121 0.000026400 -0.000026895 -0.000094177 -0.000047985 -0.000001963 0.000157403 0.000101167 -0.000011930 -0.000004505 0.000030511 -0.000023951 -0.000091232 -0.000014776 -0.000051096 -0.000103139 0.000073586 0.000001852 0.000013906 0.000022234 0.000052499 -0.000043993 -0.000132744 0.000030263 0.000060625 0.000076756 -0.000098447 0.000019154 -0.000042108 -0.000019493 0.000066332 -0.000065654 0.000047442 0.000014885 -0.000023801 0.000059773 0.000010563 -0.000069577 -0.000112435 -0.000007482 -0.000020962 0.000157580 0.000058536 0.000050485 0.000020091 -0.000008903 -0.000015064 0.000014532 -0.000007084 -0.000016666 -0.000030152 -0.000009954 -0.000001430 -0.000012688 -0.000004997 0.000001955 0.000012679 -0.000014418 -0.000007458 -0.000000959 -0.000011791 -0.000009956 -0.000007278 -0.000026014 -0.000037330 -0.000052340 0.000008300 0.000038554 0.000021551 0.000019060 -0.000006435 0.000003469 0.000004723 0.000063473 -0.000035597 -0.000001373 -0.000000039 0.000038051 0.000030494 0.000018235 251.02189999999985 AuxInfo=1/0/N:14,10,8,9,16,11,13,15,7,12,6,1,2,5,3,4/E:(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClOOOCC3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s4s8;s6;s7;s5s7;s1s11;s11;s2s12;s13s15;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000273176 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02189999999985 0 1 AuxInfo=1/0/N:14,10,8,9,16,11,13,15,7,12,6,1,2,5,3,4/E:(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClOOOCC3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s4s8;s6;s7;s5s7;s1s11;s11;s2s12;s13s15;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24995.inp" -scrdir="/scratch/" chk=000273176-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 000273176 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 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 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| 0.000275 0.000079 0.104648 0.029277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.035423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.7600237650 200 456 200 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 251.02189999999985 AuxInfo=1/0/N:14,10,8,9,16,11,13,15,7,12,6,1,2,5,3,4/E:(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClOOOCC3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s4s8;s6;s7;s5s7;s1s11;s11;s2s12;s13s15;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.521604 0.000000 5.662700 6.465509 0.000000 6.627273 5.353150 2.324802 0.000000 6.016733 2.950174 4.202273 2.516480 0.000000 5.399546 5.376139 1.462313 1.523935 2.989908 0.000000 4.135235 4.131392 2.516962 2.522787 2.491755 1.552838 0.000000 6.230568 6.381617 1.478292 2.389997 4.158437 2.337603 3.057002 0.000000 7.135135 6.069863 2.360877 1.491528 3.456847 2.442594 3.337903 1.545844 0.000000 5.927631 6.155557 2.438440 2.455932 3.807689 1.524285 2.576995 3.650727 3.620155 0.000000 2.816733 4.662994 3.043825 3.847346 3.782449 2.585151 1.434911 3.747038 4.469441 3.307556 0.000000 4.637077 2.793121 3.720323 2.843642 1.384087 2.588401 1.438570 3.884802 3.720708 3.512524 2.491409 0.000000 1.832955 4.076794 4.404620 4.941119 4.186448 3.863765 2.432471 4.896719 5.553554 4.556491 1.416262 2.805000 0.000000 3.058775 6.179818 2.960854 4.533486 5.102374 3.067120 2.614971 3.958400 4.998560 3.469230 1.520742 3.917191 2.524150 0.000000 4.071226 1.810902 4.897117 4.253587 2.388807 3.885882 2.463698 5.016082 5.009236 4.718634 2.852108 1.418772 2.405036 4.369582 0.000000 2.763450 2.776143 5.193878 5.140689 3.688850 4.404903 2.853771 5.458173 5.810479 5.166942 2.488680 2.460478 1.405070 3.848600 1.399563 0.000000 5.573209 5.796503 2.131507 2.926551 4.015942 2.731854 2.849789 1.106359 2.211363 4.197356 3.357076 3.541393 4.282084 3.763622 4.441308 4.773119 0.000000 6.930719 7.439556 2.084008 3.305111 5.233520 3.270958 4.089233 1.099182 2.231363 4.397576 4.608176 4.978192 5.769670 4.539963 6.073703 6.430629 1.813551 0.000000 8.110352 7.056560 2.880999 2.101591 4.313327 3.131001 4.284411 2.216554 1.101869 3.988185 5.398668 4.714224 6.563084 5.758096 6.047435 6.869456 3.102653 2.460718 0.000000 7.387570 5.662526 3.288417 2.123326 3.272140 3.208435 3.711206 2.225282 1.103361 4.482271 4.879780 3.720106 5.754286 5.628383 4.863394 5.781436 2.439918 2.876261 1.812865 0.000000 6.904238 7.100218 2.613278 2.678232 4.533387 2.159020 3.519969 3.772823 3.632870 1.101775 4.269745 4.438496 5.583021 4.223686 5.722962 6.223647 4.553892 4.312636 3.687799 4.615946 0.000000 6.220132 5.726200 3.388274 2.688068 3.439158 2.161165 2.837612 4.417928 4.092272 1.102771 3.715340 3.356589 4.750244 4.174858 4.501652 5.110293 4.877888 5.264857 4.478802 4.795301 1.798200 0.000000 5.370279 6.507207 2.783845 3.432366 4.528109 2.172484 2.819549 4.177067 4.474210 1.101987 3.048864 3.938968 4.266548 2.861290 4.935356 5.092779 4.606958 4.849686 4.893777 5.344318 1.799438 1.786165 0.000000 2.827919 6.631037 3.516980 5.276515 5.809216 3.904533 3.367242 4.248749 5.492263 4.494887 2.165771 4.574343 2.780739 1.105074 4.852372 4.141437 3.872283 4.674338 6.273421 6.039705 5.177196 5.241298 3.928037 0.000000 4.150066 6.737719 2.179948 4.074996 5.184491 2.621276 2.768731 3.375716 4.449335 2.938285 2.194458 4.198245 3.457123 1.095905 4.946567 4.675597 3.467148 3.829700 5.056826 5.236402 3.468717 3.851723 2.399484 1.777907 0.000000 2.990141 6.590385 3.831552 5.268039 5.695846 3.756769 3.299591 4.974182 5.915152 3.754291 2.164899 4.499467 2.842418 1.106243 4.820241 4.167677 4.846203 5.549998 6.627840 6.582421 4.529058 4.336072 2.891470 1.767735 1.799155 0.000000 2.878122 2.911294 6.257633 6.199099 4.559249 5.496991 3.945898 6.472145 6.835089 6.221092 3.473724 3.450668 2.181060 4.704747 2.171003 1.092167 5.714716 7.418468 7.907355 6.726651 7.290003 6.113895 6.094286 4.860558 5.618220 4.912137 0.000000 6.458186 3.964405 3.591028 1.585988 1.020316 2.432534 2.505907 3.538315 2.626591 3.258584 3.929832 1.949821 4.639068 5.044835 3.230032 4.406243 3.644658 4.567952 3.377897 2.605346 3.801549 3.002682 4.142477 5.794024 4.909043 5.695832 5.365230 0.000000 C11H12Cl2O3 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 0 251.02189999999985 AuxInfo=1/0/N:14,10,8,9,16,11,13,15,7,12,6,1,2,5,3,4/E:(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClOOOCC3CCCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s4s8;s6;s7;s5s7;s1s11;s11;s2s12;s13s15;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4958578 0.3610184 0.2360831 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= 8256 NPrTT= 40840 LenC2= 7453 LenP2D= 24404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1570.88839206749 -1570.94209731306 -0.053705245573 -1571.12104825733 -0.178950944274 -1571.12993344027 -0.008885182935 -1571.15139697696 -0.021463536697 -1571.15221807520 -0.000821098237 -1571.15224856786 -0.000030492660 -1571.15228227692 -0.000033709055 -1571.15227571888 0.000006558037 -1571.15227519952 0.000000519359 -1571.15227625481 -0.000001055288 -1571.15227639391 -0.000000139099 -1571.15227644405 -0.000000050139 -1571.15227644500 -0.000000000960 -1571.15227644516 -0.000000000155 -1571.15227644519 -0.000000000028 -1571.15227644521 -0.000000000017 -1571.15227645 17 1.565494275136e+03 -6.464413432031e+03 1.949006856685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083695. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 3.51D+02 1.09D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 9.38D+01 1.83D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 5.22D-01 1.10D-01. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 5.44D-04 2.38D-03. 66 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 9.72D-08 2.16D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 7.08D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 1.72D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.145 3.272 175.193 2.683 -0.844 94.070 291.771 14.578 350.731 13.686 4.424 146.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1693S 2018-03-13T16:59:52.000+01:00 -100.70419 -100.69955 -18.81178 -18.80344 -18.77757 -10.04178 -9.98562 -9.98089 -9.97807 -9.96641 -9.96609 -9.94310 -9.93896 -9.92958 -9.90790 -9.89490 -9.18322 -9.17838 -7.00891 -7.00453 -6.99531 -6.99495 -6.99042 -6.98965 -1.01981 -0.96943 -0.92874 -0.82262 -0.78675 -0.76713 -0.73809 -0.70209 -0.68008 -0.66380 -0.62782 -0.60008 -0.59049 -0.54807 -0.52888 -0.49443 -0.48034 -0.46827 -0.46342 -0.44342 -0.42820 -0.42047 -0.39957 -0.39070 -0.38431 -0.38096 -0.36953 -0.36570 -0.36316 -0.35742 -0.35523 -0.33964 -0.33204 -0.31946 -0.31713 -0.29730 -0.29256 -0.27103 -0.26417 -0.26165 -0.24999 -0.24820 -0.22726 -0.19562 -0.06002 -0.03997 -0.03309 -0.00297 0.00662 0.02821 0.06604 0.07344 0.08176 0.08948 0.10643 0.11107 0.11275 0.12458 0.13085 0.13643 0.14535 0.14731 0.16090 0.16543 0.17470 0.18230 0.18813 0.19371 0.19531 0.20817 0.21570 0.21637 0.23231 0.24436 0.24956 0.26841 0.27476 0.28184 0.29216 0.29485 0.30795 0.31742 0.32820 0.33679 0.34233 0.35173 0.35518 0.36456 0.37338 0.38373 0.39374 0.39738 0.40802 0.41466 0.42515 0.44272 0.45091 0.48032 0.49487 0.50655 0.50969 0.52158 0.53858 0.55721 0.57076 0.59170 0.60313 0.62853 0.65001 0.67068 0.68771 0.69195 0.70566 0.71790 0.74613 0.77348 0.78927 0.80656 0.84787 0.85686 0.86677 0.88563 0.90513 0.91488 0.92630 0.93778 0.95279 0.96560 0.99072 1.00265 1.02752 1.04282 1.06604 1.08181 1.09475 1.10311 1.11992 1.12581 1.14223 1.15616 1.17089 1.17396 1.20743 1.22299 1.23599 1.28471 1.29800 1.33737 1.34624 1.68917 1.72268 1.79305 5.87568 5.88581 5.90974 5.91696 5.92071 5.94062 8.79787 8.86964 22.26002 22.44884 22.53904 22.54495 22.55816 22.60897 22.61480 22.63539 22.67114 22.69865 22.79362 41.50782 41.52868 41.55607 217.69435 217.78181 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 Cl Cl O O O C C C C C C C C C C C H H H H H H H H H H H H -0.056358 -0.015533 -0.259132 -0.369698 -0.392726 0.189970 0.144361 -0.334437 -0.292502 -0.704579 0.412990 0.204944 -0.276318 -0.836906 -0.286661 -0.264706 0.236053 0.248287 0.240165 0.234680 0.247661 0.239757 0.243796 0.248094 0.277469 0.244908 0.282004 0.394416 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 O C C C C C C C C C C C -0.056358 -0.015533 -0.259132 -0.369698 0.001690 0.189970 0.144361 0.149903 0.182342 0.026636 0.412990 0.204944 -0.276318 -0.066434 -0.286661 0.017297 0.00000 1.68755253e+00 -7.54935292e-01 -5.78197734e-01 1.71144576e+02 3.27151933e+00 1.75193063e+02 2.68269984e+00 -8.43823235e-01 9.40699594e+01 -10.0918 -0.0012 0.0002 0.0006 7.5838 10.7855 32.6644 55.8195 90.5626 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 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 32.1892 55.8088 90.5595 102.4373 117.4741 152.4825 166.6405 175.4081 189.6922 205.4213 233.3556 296.1094 312.6402 324.4191 331.7212 348.4767 358.3740 368.2775 391.5666 417.7972 499.1712 577.2584 589.6629 612.2174 635.0168 639.4815 695.9868 699.5851 735.3275 756.7393 786.4991 856.1792 866.3185 867.9650 904.2541 935.9040 960.4973 968.3627 995.3102 1031.7864 1040.5347 1081.8079 1088.1305 1112.5932 1157.8192 1176.3951 1181.2732 1196.8647 1214.0938 1262.0434 1312.3673 1325.8916 1328.9664 1360.2186 1390.0902 1393.0316 1405.6431 1452.8054 1458.2558 1462.7158 1470.9995 1474.3395 1484.7638 1496.4645 1567.8200 1597.6408 2991.1977 3006.3518 3010.8568 3018.5116 3033.7566 3059.6149 3097.6261 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