Gaussian 09 GINC-KIMIK2025 CBGUSER 000232594 EM64L-G09RevD.01 20-Dec-2017 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 159.5487 0 1 AuxInfo=1/0/N:6,11,9,10,7,8,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:22ClOCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s6;s7;s8;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-441.inp" -scrdir="/scratch/" chk=000232594.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 5 3 19 4 5 6 7 8 12 13 14 15 16 9 17 10 18 11 20 11 21 22 1.7831 1.4406 0.9826 1.5224 1.5419 1.5283 1.4002 1.4031 1.1036 1.1081 1.0941 1.0973 1.1002 1.3988 1.0887 1.3965 1.0922 1.3978 1.0887 1.399 1.0886 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 7 1 1 1 3 3 12 3 3 3 14 14 15 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 4 5 6 5 6 6 7 8 8 3 12 13 12 13 13 14 15 16 15 16 16 9 17 17 10 18 18 11 20 20 11 21 21 10 22 22 111.1119 109.7204 107.0942 103.9238 113.6983 111.2134 110.6481 121.8598 118.525 119.5952 108.9515 108.6222 107.8158 112.6333 110.3167 108.3741 112.0298 111.3989 110.2408 108.9632 107.7492 106.2268 120.0349 120.6377 119.3246 120.2591 119.4204 120.3205 120.2448 119.7614 119.9935 120.0327 119.9237 120.0435 119.8323 120.0966 120.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 2 2 5 5 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 8 8 3 3 7 7 4 4 17 17 4 4 18 18 7 7 20 20 8 8 21 21 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 5 6 7 8 7 8 7 8 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 9 17 9 17 10 18 10 18 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 22 -58.1953 65.6485 -177.2006 150.8299 -30.8017 30.9389 -150.6927 -94.7556 83.6128 -69.3067 170.0982 48.8632 52.0606 -68.5345 170.2305 178.0544 57.4592 -63.7757 179.2009 -58.4502 59.22 61.2223 -176.4288 -58.7586 -66.1504 56.1986 173.8688 178.664 -1.9517 0.3126 179.6969 -178.7838 1.2448 -0.3775 179.6511 -0.0929 179.7023 -179.4852 0.31 0.2214 -179.8107 -179.8075 0.1604 -0.0649 179.8787 -179.8596 0.084 0.0007 -179.9429 -179.9672 0.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4087 LenP2D= 14219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.18D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00390 0.00570 0.01010 0.01562 0.02067 0.02095 0.02102 0.02109 0.02111 0.02115 0.02119 0.02186 0.04473 0.05072 0.05529 0.05847 0.06059 0.07247 0.08105 0.14383 0.15194 0.15980 0.15999 0.16000 0.16001 0.16017 0.16027 0.16113 0.16195 0.16383 0.17278 0.17660 0.19696 0.21990 0.22008 0.23474 0.24079 0.25555 0.29594 0.30822 0.31530 0.33037 0.33538 0.33733 0.34165 0.34384 0.34635 0.34968 0.34982 0.35057 0.35234 0.41532 0.41746 0.42092 0.45252 0.45886 0.46030 0.47147 0.50749 RFO step: Lambda=-2.65539898D-08. 1 2 3 0.00159645 0.00000101 0.00000000 0.00000062 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.58722 2.79154 1.88036 2.91455 2.91030 2.92616 2.67832 2.67983 2.07707 2.07784 2.08564 2.08642 2.08327 2.67030 2.07079 2.66863 2.06925 2.67087 2.07087 2.67165 2.07107 2.07063 1.87662 1.93382 1.89547 1.82144 1.99536 1.92178 1.88729 2.13916 2.07048 2.07207 1.94070 1.84144 1.82725 1.98707 1.92158 1.93787 1.93962 1.92781 1.89674 1.91487 1.89255 1.89115 2.10547 2.10609 2.07155 2.10683 2.07053 2.10581 2.09941 2.08909 2.09467 2.09827 2.08990 2.09502 2.08433 2.09857 2.10028 -1.19832 1.00700 3.01693 2.70751 -0.49340 0.55888 -2.64203 -1.56963 1.51264 -1.08168 3.12442 0.93536 1.08755 -0.98955 3.10458 -3.04834 1.15775 -1.03130 3.12323 -1.03038 1.04204 1.04709 -3.10652 -1.03409 -1.14429 0.98529 3.05772 3.08609 -0.06901 0.00386 3.13195 -3.08827 0.05992 -0.00368 -3.13868 -0.00265 3.13313 -3.13100 0.00477 0.00228 -3.13841 3.13714 -0.00355 0.00116 3.13948 -3.13459 0.00372 -0.00098 -3.13929 3.13971 0.00139 0.00000 0.00008 0.00002 -0.00005 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00006 -0.00003 0.00002 0.00011 0.00004 -0.00006 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 -0.00007 0.00002 0.00003 0.00000 0.00003 0.00000 -0.00005 0.00000 0.00000 -0.00017 0.00000 -0.00001 0.00003 -0.00009 0.00006 0.00001 -0.00019 0.00019 0.00000 -0.00011 -0.00014 0.00004 -0.00010 0.00006 0.00026 -0.00016 -0.00001 -0.00003 0.00000 0.00006 0.00015 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00015 -0.00027 -0.00024 0.00157 0.00156 0.00165 0.00164 0.00165 0.00164 0.00008 0.00042 0.00010 0.00001 0.00035 0.00003 0.00004 0.00038 0.00006 -0.00004 -0.00015 0.00000 -0.00008 -0.00020 -0.00004 -0.00003 -0.00014 0.00001 0.00000 0.00005 0.00000 0.00005 -0.00003 -0.00021 -0.00004 -0.00023 0.00005 0.00007 0.00000 0.00002 0.00003 0.00004 0.00022 0.00023 -0.00006 -0.00005 -0.00008 -0.00006 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00014 0.00000 -0.00010 0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00010 0.00004 -0.00007 -0.00001 0.00001 0.00000 0.00003 -0.00009 0.00010 -0.00001 0.00001 0.00004 -0.00001 0.00007 -0.00006 -0.00005 0.00009 -0.00006 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00062 0.00058 0.00067 0.00063 0.00063 0.00059 0.00002 -0.00008 -0.00003 0.00002 -0.00008 -0.00002 0.00005 -0.00005 0.00001 0.00019 0.00021 0.00015 0.00015 0.00017 0.00012 0.00012 0.00014 0.00008 0.00007 0.00008 0.00010 0.00011 -0.00006 -0.00007 -0.00010 -0.00011 -0.00006 -0.00002 -0.00007 -0.00003 0.00006 0.00002 0.00007 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00019 0.00006 -0.00013 0.00005 0.00009 0.00008 -0.00010 -0.00002 -0.00003 0.00002 -0.00003 -0.00003 -0.00008 0.00002 0.00006 -0.00001 0.00005 0.00000 -0.00007 0.00000 -0.00001 -0.00007 0.00004 -0.00007 0.00002 -0.00008 0.00006 0.00004 -0.00028 0.00029 -0.00001 -0.00010 -0.00011 0.00003 -0.00003 0.00000 0.00021 -0.00008 -0.00007 -0.00006 0.00000 0.00006 0.00014 0.00002 -0.00005 0.00003 -0.00002 0.00006 -0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00013 -0.00026 -0.00023 0.00220 0.00215 0.00232 0.00227 0.00227 0.00222 0.00010 0.00033 0.00007 0.00003 0.00027 0.00001 0.00009 0.00033 0.00007 0.00015 0.00006 0.00016 0.00007 -0.00003 0.00007 0.00010 0.00000 0.00010 0.00006 0.00012 0.00011 0.00016 -0.00009 -0.00028 -0.00015 -0.00034 -0.00001 0.00005 -0.00006 -0.00001 0.00009 0.00006 0.00029 0.00026 -0.00005 -0.00003 -0.00011 -0.00008 0.00001 -0.00001 0.00004 0.00001 3.58721 2.79173 1.88042 2.91442 2.91035 2.92625 2.67840 2.67973 2.07705 2.07781 2.08566 2.08639 2.08324 2.67021 2.07081 2.66869 2.06925 2.67093 2.07086 2.67158 2.07106 2.07063 1.87655 1.93386 1.89540 1.82146 1.99529 1.92185 1.88733 2.13888 2.07076 2.07206 1.94059 1.84133 1.82728 1.98703 1.92158 1.93808 1.93954 1.92775 1.89669 1.91488 1.89262 1.89130 2.10549 2.10604 2.07158 2.10681 2.07058 2.10577 2.09939 2.08912 2.09466 2.09830 2.08983 2.09506 2.08431 2.09855 2.10031 -1.19845 1.00674 3.01669 2.70971 -0.49125 0.56120 -2.63975 -1.56736 1.51487 -1.08158 3.12475 0.93543 1.08758 -0.98928 3.10459 -3.04825 1.15808 -1.03124 3.12338 -1.03033 1.04220 1.04716 -3.10654 -1.03402 -1.14419 0.98529 3.05781 3.08615 -0.06889 0.00397 3.13211 -3.08836 0.05963 -0.00383 -3.13902 -0.00265 3.13317 -3.13106 0.00476 0.00237 -3.13835 3.13743 -0.00329 0.00111 3.13945 -3.13470 0.00364 -0.00097 -3.13931 3.13975 0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000012 0.006164 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.463228e-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 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 5 3 19 4 5 6 7 8 12 13 14 15 16 9 17 10 18 11 20 11 21 22 1.8983 1.4772 0.995 1.5423 1.5401 1.5485 1.4173 1.4181 1.0991 1.0995 1.1037 1.1041 1.1024 1.4131 1.0958 1.4122 1.095 1.4134 1.0959 1.4138 1.096 1.0957 -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 = 0.0|-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 3 2 2 2 4 4 5 3 3 7 1 1 1 3 3 12 3 3 3 14 14 15 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 4 5 6 5 6 6 7 8 8 3 12 13 12 13 13 14 15 16 15 16 16 9 17 17 10 18 18 11 20 20 11 21 21 10 22 22 107.5226 110.7998 108.6024 104.3609 114.3259 110.1102 108.1335 122.5647 118.6296 118.7206 111.1938 105.5065 104.6936 113.8506 110.0986 111.0318 111.1319 110.4556 108.6753 109.714 108.4353 108.3552 120.6344 120.67 118.6912 120.7124 118.6324 120.6541 120.2872 119.696 120.016 120.2219 119.7423 120.0358 119.4231 120.2394 120.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 2 2 5 5 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 8 8 3 3 7 7 4 4 17 17 4 4 18 18 7 7 20 20 8 8 21 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 5 6 7 8 7 8 7 8 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 9 17 9 17 10 18 10 18 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 -68.6586 57.6966 172.8572 155.1288 -28.2697 32.0216 -151.3769 -89.9335 86.6681 -61.9755 179.0158 53.5922 62.3118 -56.6969 177.8794 -174.6571 66.3342 -59.0894 178.9476 -59.0367 59.7046 59.994 -177.9903 -59.249 -65.5628 56.4529 175.1942 176.8197 -3.9539 0.2212 179.4475 -176.9451 3.4329 -0.2109 -179.8329 -0.1516 179.5149 -179.393 0.2735 0.1306 -179.8177 179.7449 -0.2033 0.0666 179.8788 -179.5988 0.2134 -0.0562 -179.8682 179.8919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.5487 AuxInfo=1/0/N:6,11,9,10,7,8,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:22ClOCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s6;s7;s8;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094061 0.000000 2.709721 1.440646 0.000000 3.060259 2.423520 1.522439 0.000000 1.783077 2.399749 1.541896 2.565587 0.000000 4.096943 2.338943 1.528267 2.517383 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-2.74568 -0.10966 1.07960 -0.12727 1.12828 -0.02180 0.41708 -0.27488 -0.20858 0.21894 0.17247 0.52991 -0.59705 0.54889 0.19821 0.00018 0.02005 0.93604 0.43525 0.19610 -1.06559 -0.00765 -0.79504 -0.86629 2.47112 -1.91919 1.34667 -0.91009 2.00324 -0.94038 -2.14949 -0.00980 0.02470 0.03320 -0.03858 0.00968 -0.09715 0.07499 -0.01947 -0.10165 -0.04034 -0.05192 0.06594 0.00937 -0.03115 0.00118 0.00187 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22406 0.97381 1.01173 1.08089 0.92349 1.80207 1.78461 1.80207 0.22735 0.22864 0.22746 0.91515 0.69460 0.91359 0.92637 0.56182 0.95529 1.13229 0.85950 0.93988 0.91698 1.29359 1.03056 1.13963 0.49936 0.23049 0.39745 1.17445 0.81387 0.74525 0.46806 0.88085 0.86914 0.77374 0.01291 0.07674 -0.02508 1.17437 0.81389 0.75484 0.39923 0.89455 0.77754 0.93135 -0.12822 0.19575 -0.18565 1.17437 0.81402 0.72866 0.80861 0.94808 0.74595 0.94036 0.28384 0.08014 0.21814 1.17421 0.81421 0.72784 0.68902 0.93558 0.85797 0.93566 0.22392 0.11946 0.24047 1.17435 0.81400 0.75194 0.53479 0.92890 0.76957 0.93472 0.03542 0.24671 0.17442 1.17435 0.81402 0.75087 0.53971 0.92817 0.76139 0.94169 0.07321 0.23757 0.18832 1.17438 0.81410 0.75523 0.51584 0.92330 0.76067 0.93884 0.03105 0.23764 0.09348 1.17438 0.81411 0.75507 0.51438 0.92565 0.75908 0.93754 0.01769 0.24041 0.09126 1.17439 0.81414 0.75591 0.52090 0.94106 0.76154 0.91806 0.14885 0.23949 -0.03192 0.51065 0.23555 0.50548 0.19727 0.51286 0.26967 0.51142 0.25653 0.50870 0.24121 0.52166 0.23744 0.51397 0.20768 0.48662 0.17061 0.51962 0.25116 0.51958 0.24971 0.51939 0.24793 -0.4950 -1.1211 -0.7405 1.4319 -68.6536 -74.8309 -69.9240 -3.3902 -2.9160 4.3504 2.4826 -3.6947 1.2121 -3.3902 -2.9160 4.3504 -62.8387 -31.9668 42.9633 -7.5954 -11.2501 6.1880 -27.7621 -13.0839 23.0135 6.5327 -1448.9869 -517.8570 -584.1565 -62.8630 60.9124 -35.3112 104.1020 78.0637 113.3209 -364.9245 -355.3161 -192.9906 47.6904 43.6612 -18.3013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:6,11,9,10,7,8,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:22ClOCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s6;s7;s8;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168751 0.000000 2.844125 1.477220 0.000000 3.314377 2.485759 1.542312 0.000000 1.898275 2.450599 1.540065 2.589864 0.000000 4.221251 2.390522 1.548458 2.533517 2.500786 0.000000 3.576717 3.786072 2.596276 1.417308 3.032294 3.404247 0.000000 4.315590 2.823308 2.546701 1.418104 3.839666 3.322468 2.439558 0.000000 4.702494 4.915804 3.889709 2.458969 4.425504 4.613477 1.413060 2.818940 0.000000 5.286654 4.218551 3.856683 2.459848 5.013530 4.553189 2.820567 1.412178 2.441229 0.000000 5.455492 5.095825 4.388634 2.848072 5.256299 5.091455 2.451290 2.450081 1.413364 1.413778 0.000000 2.434579 3.437409 2.224598 2.880576 1.099138 2.841082 2.819924 4.275797 4.180952 5.274146 5.242245 0.000000 2.423076 2.649199 2.178211 3.529966 1.099544 2.725763 4.102697 4.665142 5.504969 5.935983 6.292357 1.812337 0.000000 4.596447 3.376748 2.201831 2.792816 2.799835 1.103674 3.210904 3.752961 4.363049 4.776169 5.034787 2.696146 3.149847 0.000000 4.470334 2.624507 2.193560 3.498068 2.713750 1.104088 4.379146 4.273755 5.655190 5.573552 6.164935 3.155029 2.472874 1.805327 0.000000 5.003238 2.602676 2.169392 2.748613 3.456467 1.102419 3.779938 3.058326 4.770502 4.221154 4.958254 3.859215 3.712966 1.789679 1.789113 0.000000 3.355916 4.178586 2.830111 2.189527 2.723575 3.538365 1.095815 3.441332 2.164334 3.916120 3.434045 2.149426 3.761975 3.147970 4.369772 4.172864 0.000000 4.630931 2.429590 2.711262 2.167543 4.129001 3.359561 3.426742 1.095002 3.913884 2.184054 3.445984 4.772663 4.755100 4.048502 4.140344 2.898136 4.342211 0.000000 2.637144 0.995044 2.014302 2.717837 2.587424 3.262608 3.898276 3.007283 4.954628 4.288441 5.120160 3.617531 2.864146 4.151939 3.508503 3.543073 4.289160 2.690236 0.000000 5.261173 5.891526 4.769129 3.447827 5.069146 5.434555 2.175291 3.914766 1.095855 3.436343 2.179011 4.625912 6.151581 5.023279 6.447344 5.679214 2.482055 5.009679 5.900418 0.000000 6.171749 4.835118 4.721072 3.448988 5.965032 5.341868 3.916510 2.175085 3.436518 1.095961 2.179683 6.308684 6.828206 5.650960 6.318278 4.841644 5.012075 2.514195 4.885587 4.345371 0.000000 6.425639 6.156449 5.484229 3.943801 6.323937 6.144785 3.444703 3.444292 2.181305 2.182725 1.095733 6.259079 7.372097 6.036042 7.228627 5.955919 4.336004 4.354615 6.146139 2.513386 2.515797 0.000000 1.3891337 0.6782448 0.5745854 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4071 LenP2D= 14095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.01D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.968306315115 -884.029186593917 -0.060880278802 -884.169684411030 -0.140497817113 -884.174560926495 -0.004876515465 -884.180671580728 -0.006110654233 -884.180913524039 -0.000241943311 -884.180930089281 -0.000016565242 -884.180934694906 -0.000004605625 -884.180845352316 0.000089342591 -884.180845620630 -0.000000268314 -884.180845534503 0.000000086127 -884.180845692181 -0.000000157678 -884.180845697485 -0.000000005304 -884.180845697590 -0.000000000106 -884.180845697609 -0.000000000019 -884.180845697607 0.000000000002 -884.180845698 16 8.812574059053e+02 -3.482683569520e+03 1.016491807948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94765256e-01 -4.41059167e-01 -2.91346056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003235104 0.041388181 -0.010781270 0.012957562 0.000641279 0.024885981 0.003602770 -0.002874602 -0.005454452 0.006553218 -0.003860927 -0.001733088 0.010083629 -0.035984219 -0.001391553 0.001477995 -0.008200335 0.002410329 -0.000290981 -0.002280313 -0.005956394 0.003860645 -0.000486121 0.008775360 -0.003394529 -0.000701815 -0.009365455 -0.005235264 0.000797932 0.007356207 -0.010780830 0.001577076 0.000455647 -0.000925424 0.001256450 0.000523225 -0.005525671 -0.000677528 0.002041780 -0.002521977 -0.002713267 -0.005443764 0.005588434 0.001477410 -0.001306424 -0.002815807 0.001714949 0.001353016 0.001621386 -0.000419979 -0.003802088 0.001585035 0.000038452 0.001049175 -0.002499553 0.007774282 -0.003369617 -0.002514656 0.000235288 -0.004227438 -0.002538198 0.000508510 0.004216049 -0.005052680 0.000789298 -0.000235224 0.041388181 0.008659808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.190403777678 -884.190422274289 -0.000018496612 -884.190422214076 0.000000060213 -884.190422385053 -0.000000170978 -884.190422392970 -0.000000007916 -884.190422393944 -0.000000000974 -884.190422394039 -0.000000000095 -884.190422394057 -0.000000000019 -884.190422394 8 8.806781282230e+02 -3.449022408159e+03 9.999978256452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -100.695192 -18.764317 -9.983256 -9.963272 -9.919261 -9.910535 -9.909607 -9.908520 -9.908148 -9.904403 -9.898370 -9.173817 -6.999336 -6.986423 -6.985557 -0.938133 -0.784792 -0.771168 -0.718614 -0.676634 -0.669033 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2.181836 3.070173 2.996584 2.771449 2.767305 2.751360 2.987564 2.989361 2.953996 3.100814 2.975132 3.278232 3.255706 3.014276 3.024341 2.808799 2.586706 2.690687 2.698872 2.627986 2.604436 2.722687 2.848055 2.987821 2.748523 2.800579 2.927157 5.060903 16.539244 16.528202 16.542856 34.774544 57.409852 57.410990 57.406039 57.402810 57.398211 57.384086 57.394976 57.397160 57.382447 105.847807 561.750845 8.806781282230D+02 PT969.200S 2017-12-20T02:05:09.000+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 Cl O C C C C C C C C C H H H H H H H H H H H 0.003178 -0.439719 0.210069 0.372353 -0.742181 -0.718337 -0.364824 -0.409305 -0.244532 -0.229573 -0.242413 0.253795 0.297246 0.217463 0.232053 0.250090 0.240897 0.278347 0.342774 0.229220 0.230712 0.232689 0.00000 -9.91053 -9.90961 -9.90852 -9.90815 -9.90440 -9.89837 -9.17382 -6.99934 -6.98642 -6.98556 -0.93813 -0.78479 -0.77117 -0.71861 -0.67663 -0.66903 -0.62063 -0.56657 -0.54712 -0.51780 -0.48005 -0.45151 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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 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 -100.69519 -18.76432 -9.98326 -9.96327 -9.91926 -9.91053 -9.90961 -9.90852 -9.90815 -9.90440 -9.89837 -9.17382 -6.99934 -6.98642 -6.98556 -0.93813 -0.78479 -0.77117 -0.71861 -0.67663 -0.66903 -0.62063 -0.56657 -0.54712 -0.51780 -0.48005 -0.45151 -0.42500 -0.41342 -0.39991 -0.39715 -0.38195 -0.37326 -0.35208 -0.34974 -0.33492 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97410 1.01203 1.08185 0.92937 1.80303 1.78244 1.80186 0.22774 0.22933 0.22781 0.92216 0.66023 0.90672 0.97983 0.57884 0.97672 1.13237 0.85942 0.94542 0.92922 1.29801 1.02072 1.11444 0.50764 0.23608 0.40074 1.17450 0.81389 0.74187 0.50443 0.87220 0.86334 0.76307 0.02378 0.07419 -0.00744 1.17441 0.81392 0.75407 0.42326 0.88447 0.77253 0.92229 -0.13954 0.19964 -0.19930 1.17449 0.81399 0.73305 0.81357 0.95976 0.67792 0.94151 0.26298 0.09278 0.20512 1.17424 0.81423 0.72765 0.69583 0.93359 0.84343 0.93406 0.21857 0.11345 0.23129 1.17438 0.81404 0.75075 0.55250 0.92116 0.76848 0.92615 0.04841 0.25407 0.15740 1.17439 0.81404 0.75129 0.55472 0.92161 0.75472 0.93675 0.05923 0.24104 0.18482 1.17442 0.81413 0.75518 0.52644 0.91587 0.75609 0.93211 0.02817 0.24189 0.09325 1.17442 0.81414 0.75513 0.52580 0.91883 0.75404 0.93054 0.01696 0.24500 0.08817 1.17442 0.81417 0.75572 0.53402 0.93662 0.75616 0.90923 0.14365 0.24254 -0.02638 0.51138 0.23272 0.50839 0.20096 0.50885 0.27633 0.50882 0.26256 0.50712 0.24133 0.51832 0.26341 0.51187 0.21301 0.48135 0.17739 0.51612 0.25843 0.51605 0.25731 0.51581 0.25472 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 Cl O C C C C C C C C C H H H H H H H H H H H -0.061935 -0.444055 0.176171 0.394263 -0.675155 -0.686331 -0.367346 -0.392617 -0.237542 -0.223045 -0.240154 0.255904 0.290650 0.214825 0.228616 0.251546 0.218275 0.275119 0.341255 0.225447 0.226642 0.229468 0.00000 -2.43359533e-01 -6.03355733e-01 -3.54278761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6186 -1.5336 -0.9005 1.8829 -68.6375 -75.7223 -70.2707 -4.0500 -2.7354 4.8256 2.9060 -4.1788 1.2728 -4.0500 -2.7354 4.8256 -75.1150 -37.7378 37.3455 -11.1542 -15.9019 6.3494 -32.2503 -15.2662 22.4402 7.3720 -1571.6387 -564.6700 -577.2072 -108.9459 74.9497 -75.0111 102.4690 84.9521 112.4722 -398.3893 -377.2940 -201.0038 53.5659 48.0013 -31.8305 0 -884.1904224 9.897E-9 2.537E-5 2.1605365,-3.1068325,0.946296,-3.0110864,-2.0337229,3.5876786 C01 [X(C9H11Cl1O1)] -0.2433595 -0.6033557 -0.3542788 @ 0.000007287 -0.000008271 -0.000000282 0.000038670 0.000020182 0.000073172 -0.000092441 -0.000022907 -0.000095474 0.000038911 -0.000001058 0.000065926 0.000025869 -0.000008062 -0.000006129 0.000012274 -0.000034740 0.000033751 -0.000025751 -0.000001693 -0.000021362 0.000019753 0.000008915 -0.000028346 0.000033492 -0.000001812 -0.000018634 -0.000026669 0.000007402 -0.000028359 0.000000669 0.000005780 0.000020944 -0.000003527 -0.000002362 0.000006048 -0.000005831 -0.000004080 0.000016753 -0.000002366 -0.000001997 0.000003524 -0.000012967 0.000005701 0.000005655 -0.000007815 0.000008016 0.000000348 0.000008882 -0.000005603 0.000000411 -0.000011964 0.000003712 0.000000774 -0.000006519 0.000016012 -0.000000565 0.000004751 -0.000001932 -0.000005209 0.000001338 0.000011697 -0.000007931 0.000003953 0.000007101 -0.000015013 159.5487 AuxInfo=1/0/N:6,11,9,10,7,8,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:22ClOCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s6;s7;s8;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000232594 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:6,11,9,10,7,8,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:22ClOCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s6;s7;s8;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1020.inp" -scrdir="/scratch/" chk=000232594-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 000232594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000226 0.000058 0.106350 0.036211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.583556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.1560279871 140 320 140 45 45 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 22 22 22 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 0 159.5487 AuxInfo=1/0/N:6,11,9,10,7,8,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:22ClOCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s6;s7;s8;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168751 0.000000 2.844126 1.477220 0.000000 3.314377 2.485759 1.542311 0.000000 1.898275 2.450599 1.540065 2.589863 0.000000 4.221252 2.390522 1.548459 2.533517 2.500786 0.000000 3.576718 3.786072 2.596276 1.417308 3.032294 3.404247 0.000000 4.315590 2.823308 2.546700 1.418105 3.839666 3.322467 2.439559 0.000000 4.702495 4.915805 3.889709 2.458969 4.425504 4.613478 1.413060 2.818942 0.000000 5.286654 4.218551 3.856682 2.459848 5.013529 4.553189 2.820567 1.412178 2.441229 0.000000 5.455493 5.095826 4.388633 2.848072 5.256298 5.091455 2.451289 2.450081 1.413364 1.413777 0.000000 2.434579 3.437409 2.224598 2.880575 1.099138 2.841082 2.819925 4.275797 4.180952 5.274146 5.242245 0.000000 2.423076 2.649199 2.178211 3.529966 1.099544 2.725763 4.102697 4.665142 5.504969 5.935983 6.292357 1.812336 0.000000 4.596447 3.376748 2.201831 2.792817 2.799835 1.103674 3.210904 3.752961 4.363050 4.776170 5.034787 2.696145 3.149846 0.000000 4.470334 2.624507 2.193560 3.498067 2.713750 1.104088 4.379146 4.273754 5.655190 5.573551 6.164934 3.155029 2.472874 1.805326 0.000000 5.003238 2.602675 2.169393 2.748613 3.456467 1.102419 3.779938 3.058325 4.770503 4.221153 4.958253 3.859215 3.712967 1.789680 1.789114 0.000000 3.355917 4.178586 2.830111 2.189527 2.723574 3.538365 1.095815 3.441332 2.164334 3.916120 3.434044 2.149426 3.761975 3.147971 4.369772 4.172864 0.000000 4.630931 2.429590 2.711261 2.167543 4.129000 3.359561 3.426742 1.095001 3.913884 2.184053 3.445984 4.772663 4.755100 4.048502 4.140344 2.898135 4.342210 0.000000 2.637144 0.995043 2.014301 2.717836 2.587424 3.262608 3.898276 3.007282 4.954629 4.288441 5.120160 3.617531 2.864146 4.151939 3.508502 3.543073 4.289160 2.690236 0.000000 5.261173 5.891525 4.769128 3.447826 5.069145 5.434554 2.175291 3.914766 1.095854 3.436342 2.179010 4.625912 6.151580 5.023279 6.447344 5.679214 2.482054 5.009678 5.900417 0.000000 6.171749 4.835117 4.721071 3.448988 5.965031 5.341867 3.916509 2.175085 3.436518 1.095961 2.179683 6.308684 6.828205 5.650960 6.318277 4.841643 5.012074 2.514195 4.885586 4.345371 0.000000 6.425639 6.156449 5.484228 3.943801 6.323936 6.144785 3.444703 3.444292 2.181305 2.182725 1.095733 6.259079 7.372097 6.036042 7.228627 5.955918 4.336003 4.354614 6.146139 2.513386 2.515796 0.000000 C9H11ClO 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 0 159.5487 AuxInfo=1/0/N:6,11,9,10,7,8,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:22ClOCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s6;s7;s8;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3891336 0.6782448 0.5745854 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= 4278 NPrTT= 21173 LenC2= 4071 LenP2D= 14095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.01D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.989299063341 -884.040500749780 -0.051201686440 -884.177229965985 -0.136729216205 -884.182740179531 -0.005510213545 -884.189836463477 -0.007096283947 -884.190265214167 -0.000428750690 -884.190280894584 -0.000015680416 -884.190287281717 -0.000006387133 -884.190383771867 -0.000096490150 -884.190383937152 -0.000000165285 -884.190383892743 0.000000044409 -884.190384029183 -0.000000136440 -884.190384033860 -0.000000004677 -884.190384034007 -0.000000000147 -884.190384034019 -0.000000000012 -884.190384034033 -0.000000000014 -884.190384034 16 8.806782937634e+02 -3.449022754798e+03 9.999980490134e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121511. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.85D+02 7.42D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 4.00D+01 1.01D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 1.67D-01 4.93D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 3.69D-05 8.91D-04. 39 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 1.00D-08 1.43D-05. 3 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.74D-12 1.32D-07. 1 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 6.92D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.334 8.274 97.932 7.220 -8.938 90.555 205.361 19.478 178.575 16.162 -33.339 171.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT758.200S 2017-12-20T02:08:34.000+01:00 -100.69520 -18.76431 -9.98325 -9.96327 -9.91925 -9.91053 -9.90960 -9.90851 -9.90814 -9.90439 -9.89837 -9.17382 -6.99934 -6.98643 -6.98556 -0.93813 -0.78479 -0.77117 -0.71861 -0.67663 -0.66903 -0.62063 -0.56657 -0.54711 -0.51779 -0.48005 -0.45151 -0.42500 -0.41342 -0.39991 -0.39714 -0.38195 -0.37325 -0.35207 -0.34974 -0.33491 -0.32033 -0.31419 -0.30318 -0.28274 -0.26611 -0.25978 -0.23530 -0.22775 -0.22113 -0.04339 -0.04057 -0.03603 0.05046 0.08308 0.08668 0.10299 0.11303 0.11633 0.12768 0.13005 0.13963 0.15245 0.15674 0.17243 0.18041 0.18741 0.19191 0.21310 0.22126 0.24196 0.24849 0.25793 0.27476 0.28242 0.28888 0.31965 0.32732 0.33602 0.34093 0.35199 0.36333 0.36796 0.37395 0.38756 0.39734 0.40198 0.40815 0.42358 0.42846 0.44555 0.46970 0.48597 0.49615 0.51764 0.54418 0.58655 0.60862 0.61558 0.62265 0.63375 0.66206 0.68723 0.71319 0.72309 0.74745 0.78547 0.83134 0.84159 0.88001 0.91018 0.93111 0.95227 0.96962 0.98382 1.01926 1.03914 1.06399 1.07871 1.10001 1.12369 1.13738 1.16358 1.19177 1.23517 1.26758 1.29606 1.35995 1.49133 1.70232 5.90714 5.91616 5.92782 8.68628 22.30478 22.50509 22.55396 22.56112 22.61006 22.63384 22.66962 22.68298 22.77857 41.52492 217.56305 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 Cl O C C C C C C C C C H H H H H H H H H H H -0.061977 -0.444043 0.175994 0.394620 -0.674996 -0.686304 -0.367573 -0.392662 -0.237473 -0.223114 -0.240204 0.255887 0.290636 0.214817 0.228619 0.251536 0.218297 0.275107 0.341250 0.225425 0.226671 0.229487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.061977 -0.102793 0.175994 0.394620 -0.128473 0.008668 -0.149276 -0.117555 -0.012048 0.003557 -0.010717 0.00000 -2.71001553e-01 8.53007991e-02 6.84223230e-01 1.21334038e+02 8.27363510e+00 9.79324470e+01 7.21961285e+00 -8.93764249e+00 9.05547567e+01 -16.4086 -0.0041 -0.0035 -0.0035 3.6958 6.5367 19.2502 68.3465 134.9019 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 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 17.8407 68.1590 134.8885 170.8300 197.3681 224.2023 276.1906 318.9213 335.8827 399.3074 402.2937 430.9095 487.9491 532.5657 560.2277 616.2610 683.4225 705.5152 708.5505 772.2165 832.5018 854.3263 920.2877 925.5085 938.3461 980.6052 990.1007 999.0163 1016.4708 1031.5303 1067.1940 1081.0387 1125.5165 1171.7100 1181.0781 1192.2057 1249.7279 1275.5808 1312.4113 1316.3991 1379.7998 1382.1808 1432.3114 1439.4907 1455.3704 1470.2878 1483.4797 1592.4819 1612.6807 2995.8833 3065.8133 3099.2976 3108.2652 3122.9151 3130.2425 3142.8535 3149.7394 3153.8586 3165.8822 3501.9232 4.1342 7.7813 3.6127 3.4519 1.2074 3.3133 3.2575 3.6309 3.6239 2.4497 3.4643 1.2882 2.9692 4.0298 3.3419 6.4129 5.5487 1.8152 4.3352 1.9298 2.8165 1.2531 1.7168 1.4603 1.5955 1.4019 5.6731 1.3306 3.0075 2.2093 1.4462 1.5379 1.7675 1.0799 1.9398 1.1378 1.3998 1.9981 1.5209 1.3495 4.7973 1.3444 1.7476 1.2919 1.0651 1.0858 2.0448 6.1553 6.0684 1.0346 1.0567 1.1012 1.1000 1.0845 1.0878 1.0936 1.1089 1.0957 1.1011 1.0650 0.0008 0.0213 0.0387 0.0594 0.0277 0.0981 0.1464 0.2176 0.2409 0.2301 0.3303 0.1409 0.4165 0.6734 0.6180 1.4349 1.5269 0.5323 1.2823 0.6780 1.1501 0.5388 0.8567 0.7370 0.8277 0.7943 3.2766 0.7824 1.8308 1.3851 0.9704 1.0589 1.3192 0.8735 1.5943 0.9529 1.2881 1.9155 1.5435 1.3778 5.3812 1.5132 2.1124 1.5773 1.3292 1.3830 2.6513 9.1970 9.2987 5.4709 5.8517 6.2321 6.2613 6.2319 6.2801 6.3643 6.4819 6.4216 6.5026 7.6954 0.2878 0.8153 1.2383 2.1836 0.0280 2.9745 0.3100 2.4596 0.6944 16.5911 3.1001 122.4406 31.3185 18.4831 50.2372 0.0554 14.4110 58.2218 3.7026 44.5432 8.8683 0.3431 12.5860 8.7246 10.8280 0.5542 0.2753 1.7213 23.9704 30.1186 22.2871 10.2426 2.4307 0.4065 6.9445 1.5337 31.3128 36.0954 54.5524 7.1691 3.1157 16.6960 2.7086 27.6778 7.8493 6.3191 14.0056 0.6106 2.5016 16.4860 15.3603 27.1706 12.8392 3.6614 5.3727 31.3976 4.0127 27.6603 18.0699 10.9486 17 8 6 6 6 6 6 6 6 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