Gaussian 09 GINC-KIMIK2022 CBGUSER 000246612 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.63429999999988 0 1 AuxInfo=1/0/N:14,13,18,12,11,9,16,19,8,7,15,5,10,17,3,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s4;s3;s5;s6;s5;s7s9;s8;s11s13;s10;s10;s1s15;s16;s17s18;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8502.inp" -scrdir="/scratch/" chk=000246612.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 000246612 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 17 6 4 5 8 6 7 9 11 10 12 20 13 21 12 22 15 16 14 23 24 14 25 26 17 27 18 28 19 19 29 30 1.7246 1.2117 1.4339 1.4204 1.4321 1.5006 1.3758 1.4311 1.4319 1.4997 1.4237 1.0912 1.372 1.0901 1.3723 1.0901 1.4015 1.4043 1.3717 1.0894 1.0894 1.4259 1.0897 1.0891 1.396 1.0933 1.3979 1.095 1.3984 1.3978 1.0902 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 9 2 2 4 4 4 12 3 3 13 5 5 12 6 6 15 5 5 14 7 7 9 8 8 14 11 11 13 10 10 17 10 10 18 1 1 15 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 6 7 7 9 11 11 4 10 10 12 20 20 13 21 21 12 22 22 15 16 16 14 23 23 9 24 24 14 25 25 13 26 26 17 27 27 18 28 28 15 19 19 19 29 29 18 30 30 118.4843 122.5712 118.9437 120.1887 120.8342 118.9621 119.5442 119.2794 121.1762 121.6055 121.2506 117.1374 120.3121 120.9009 118.7866 120.5069 119.0691 120.4235 120.5402 118.6358 120.8235 121.7483 118.1894 120.0589 120.4951 118.6018 120.903 120.2772 118.6866 121.0358 120.523 120.7871 118.6899 120.2509 120.994 118.755 118.5314 121.0281 120.4404 120.3694 119.1085 120.5218 118.9248 118.8944 122.1808 120.179 119.9621 119.8587 118.68 120.5168 120.8031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 3 3 11 11 3 3 9 9 2 2 4 4 4 4 20 20 3 3 21 21 5 5 22 22 6 6 16 16 6 6 15 15 5 5 23 23 8 8 25 25 10 10 27 27 10 10 28 28 1 1 15 15 16 16 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 7 6 7 9 11 9 11 13 21 13 21 2 10 2 10 12 20 12 20 12 22 12 22 14 23 14 23 15 16 15 16 9 24 9 24 14 25 14 25 7 24 7 24 17 27 17 27 18 28 18 28 13 26 13 26 11 26 11 26 1 19 1 19 19 29 19 29 18 30 18 30 17 30 17 30 179.4628 0.8915 -0.2158 -178.7871 -0.211 179.9382 179.4795 -0.3714 179.9574 0.2057 0.2802 -179.4715 -106.2725 74.6454 72.3255 -106.7567 -1.0475 178.739 -179.6361 0.1504 -0.3076 179.9219 179.5403 -0.2302 0.2082 -179.9125 -179.6401 0.2392 -172.9033 6.4387 6.1823 -174.4757 0.5124 -179.7352 -179.2786 0.4739 -0.0187 -179.9332 179.7296 -0.1849 0.1696 -179.577 179.935 0.1884 179.4371 -0.6787 0.1071 179.9913 -179.5789 0.2237 -0.2253 179.5772 0.0551 179.9491 -179.8214 0.0726 -0.1522 179.9515 179.7641 -0.1322 -179.9458 0.0539 0.1693 -179.831 0.1821 -179.9366 -179.6176 0.2636 179.9032 -0.0427 -0.0966 179.9576 -0.0226 179.9231 -179.904 0.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8865 LenP2D= 29261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.01253 0.01649 0.01707 0.01715 0.01742 0.01856 0.01942 0.01975 0.01998 0.02053 0.02061 0.02084 0.02092 0.02095 0.02099 0.02106 0.02114 0.02117 0.02121 0.02127 0.02166 0.02228 0.02249 0.02276 0.02609 0.04652 0.13972 0.15159 0.15933 0.15998 0.15999 0.16000 0.16003 0.16005 0.16006 0.16029 0.16061 0.17527 0.21719 0.22004 0.22064 0.22493 0.22805 0.23537 0.24069 0.24437 0.24672 0.24915 0.25031 0.25519 0.26614 0.31212 0.32272 0.33850 0.34226 0.34604 0.34702 0.34735 0.34797 0.34812 0.34848 0.34881 0.34892 0.34932 0.35028 0.37014 0.38847 0.39421 0.39775 0.41152 0.41429 0.41780 0.42331 0.43371 0.45114 0.45498 0.46068 0.46959 0.47902 0.48411 0.48685 0.49816 0.83296 RFO step: Lambda=-1.45391364D-07. 1 2 0.00063601 0.00000022 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D69 D70 D71 D72 D73 D74 D75 D76 3.44944 2.40022 2.73725 2.74526 2.71506 2.84985 2.65574 2.70879 2.71137 2.84848 2.69225 2.06891 2.63952 2.06693 2.63810 2.07227 2.68464 2.68439 2.63608 2.07219 2.06892 2.70253 2.06997 2.06967 2.65516 2.06613 2.66261 2.06813 2.66258 2.67612 2.06907 2.06731 2.06619 2.15598 2.05988 2.16873 2.09113 2.02296 2.08948 2.08583 2.10772 2.09016 2.08409 2.10675 2.11785 2.06952 2.09573 2.11331 2.08767 2.08210 2.10712 2.07301 2.10294 2.12201 2.06924 2.09005 2.11041 2.07013 2.10258 2.09295 2.08680 2.10342 2.10605 2.09032 2.08681 2.09015 2.10223 2.09073 2.07307 2.10753 2.10251 2.09882 2.06543 2.11888 2.07527 2.07356 2.13436 2.10205 2.09869 2.08243 2.06790 2.10256 2.11271 -3.11920 0.05280 0.07457 -3.03662 -0.01038 -3.13325 3.08194 -0.04093 3.12227 -0.00317 0.03268 -3.09276 -2.31817 0.89485 0.79409 -2.27608 -0.05905 3.09659 3.11048 -0.01707 -0.02745 3.13020 3.09518 -0.03035 0.02025 -3.13362 -3.10242 0.02690 -2.71441 0.36115 0.35601 -2.85162 0.02091 -3.11476 -3.13493 0.01258 -0.00304 -3.13971 3.12245 -0.01422 0.02291 -3.12466 -3.13502 0.00060 3.07724 -0.05067 0.00245 -3.12546 -3.09101 0.03937 -0.01421 3.11617 0.00998 3.13853 -3.11911 0.00944 -0.01895 3.13560 3.11773 -0.01091 -3.13079 0.00905 -0.00284 3.13701 0.01476 -3.13262 -3.11528 0.02053 3.13125 -0.00568 -0.00859 3.13766 -0.00347 3.13344 -3.13933 -0.00242 -0.00006 0.00018 -0.00008 0.00005 -0.00006 -0.00006 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00007 0.00002 0.00005 -0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00010 0.00003 -0.00005 0.00007 0.00005 -0.00001 -0.00003 0.00008 -0.00003 0.00004 0.00007 0.00005 0.00009 0.00002 -0.00006 0.00002 0.00009 0.00003 0.00001 -0.00002 0.00002 0.00002 0.00004 0.00002 0.00004 -0.00001 0.00003 -0.00005 0.00001 0.00006 0.00001 -0.00007 0.00006 -0.00020 0.00002 0.00016 -0.00001 -0.00003 0.00004 0.00014 0.00003 -0.00017 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00006 0.00001 0.00005 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00008 -0.00005 -0.00002 -0.00009 0.00008 0.00001 0.00008 0.00007 -0.00015 0.00002 0.00006 -0.00008 0.00010 -0.00007 -0.00003 -0.00031 0.00023 -0.00037 0.00017 0.00000 0.00000 0.00005 0.00006 0.00002 -0.00005 -0.00004 -0.00011 0.00084 0.00081 0.00031 0.00028 -0.00037 -0.00009 0.00014 0.00042 -0.00010 0.00006 -0.00010 0.00005 -0.00003 -0.00004 -0.00002 -0.00004 -0.00062 -0.00070 -0.00058 -0.00066 0.00027 0.00012 -0.00001 -0.00016 -0.00001 -0.00003 0.00006 0.00004 -0.00003 0.00012 -0.00019 -0.00004 0.00006 -0.00004 0.00014 0.00005 -0.00006 0.00005 -0.00015 -0.00004 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00001 0.00006 0.00003 -0.00005 -0.00001 0.00005 0.00009 0.00001 0.00012 -0.00010 0.00001 -0.00008 0.00002 -0.00012 -0.00002 0.00012 0.00001 0.00001 -0.00009 -0.00013 0.00020 -0.00005 0.00018 -0.00010 -0.00031 0.00006 -0.00009 -0.00004 -0.00010 -0.00010 -0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00005 -0.00006 -0.00001 -0.00002 -0.00002 -0.00009 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00000 -0.00001 -0.00006 0.00010 -0.00004 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00002 -0.00006 -0.00024 0.00030 0.00002 -0.00021 0.00019 0.00001 0.00009 -0.00009 0.00003 0.00007 -0.00010 -0.00008 -0.00005 0.00011 0.00001 0.00007 -0.00008 -0.00001 0.00015 -0.00013 0.00004 -0.00014 0.00010 -0.00001 -0.00010 0.00011 -0.00002 -0.00004 0.00006 -0.00011 0.00008 0.00003 0.00004 0.00002 -0.00005 0.00004 0.00008 -0.00011 0.00004 0.00000 -0.00004 0.00010 0.00005 0.00018 0.00013 0.00007 -0.00005 -0.00001 -0.00013 0.00009 -0.00008 0.00018 0.00000 -0.00143 -0.00139 -0.00138 -0.00134 -0.00007 -0.00020 -0.00012 -0.00025 -0.00017 -0.00014 -0.00005 -0.00002 0.00001 0.00013 -0.00011 0.00001 0.00148 0.00109 0.00145 0.00106 -0.00003 -0.00004 0.00010 0.00009 -0.00011 -0.00011 0.00007 0.00007 0.00015 0.00016 0.00012 0.00013 -0.00020 -0.00021 0.00020 0.00019 0.00013 0.00019 -0.00025 -0.00020 0.00007 0.00008 -0.00006 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00007 -0.00002 -0.00006 0.00000 0.00012 0.00010 0.00007 0.00005 -0.00006 0.00004 -0.00011 -0.00002 0.00006 -0.00003 0.00008 -0.00002 -0.00011 0.00030 -0.00014 0.00020 -0.00015 -0.00024 0.00011 -0.00010 -0.00008 -0.00001 -0.00014 0.00001 0.00008 0.00003 0.00011 0.00000 -0.00011 -0.00004 0.00007 0.00001 0.00000 -0.00011 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00003 0.00003 -0.00011 0.00001 0.00004 -0.00005 0.00003 0.00002 -0.00016 0.00004 0.00011 -0.00001 -0.00005 0.00006 0.00007 -0.00021 0.00013 0.00000 -0.00020 0.00019 -0.00002 0.00008 -0.00005 0.00002 0.00006 -0.00009 -0.00014 -0.00005 0.00016 0.00001 0.00004 -0.00005 -0.00002 0.00012 -0.00010 0.00004 -0.00014 0.00010 0.00000 -0.00008 0.00009 0.00005 -0.00009 0.00004 -0.00020 0.00016 0.00004 0.00012 0.00009 -0.00021 0.00006 0.00013 -0.00019 0.00014 -0.00007 -0.00007 -0.00022 0.00028 -0.00019 0.00030 0.00007 -0.00005 0.00005 -0.00007 0.00011 -0.00014 0.00014 -0.00011 -0.00059 -0.00058 -0.00107 -0.00106 -0.00044 -0.00029 0.00002 0.00017 -0.00027 -0.00008 -0.00015 0.00003 -0.00002 0.00009 -0.00013 -0.00003 0.00086 0.00039 0.00087 0.00040 0.00024 0.00008 0.00008 -0.00008 -0.00011 -0.00014 0.00013 0.00011 0.00012 0.00028 -0.00007 0.00009 -0.00014 -0.00025 0.00034 0.00023 0.00007 0.00023 -0.00040 -0.00024 0.00004 0.00009 -0.00007 -0.00002 0.00002 -0.00003 0.00004 0.00000 -0.00012 -0.00003 -0.00001 0.00008 0.00013 0.00022 -0.00003 0.00005 -0.00014 0.00006 -0.00023 -0.00004 0.00018 -0.00002 0.00009 -0.00011 3.44932 2.40052 2.73711 2.74546 2.71491 2.84961 2.65585 2.70869 2.71129 2.84847 2.69211 2.06891 2.63960 2.06696 2.63821 2.07227 2.68453 2.68436 2.63615 2.07220 2.06891 2.70242 2.06998 2.06967 2.65517 2.06614 2.66265 2.06810 2.66261 2.67601 2.06908 2.06735 2.06614 2.15600 2.05991 2.16857 2.09117 2.02307 2.08947 2.08578 2.10778 2.09023 2.08389 2.10688 2.11786 2.06932 2.09592 2.11328 2.08775 2.08205 2.10714 2.07307 2.10285 2.12188 2.06919 2.09021 2.11042 2.07018 2.10252 2.09292 2.08692 2.10332 2.10608 2.09018 2.08691 2.09015 2.10215 2.09082 2.07312 2.10744 2.10255 2.09861 2.06559 2.11892 2.07538 2.07365 2.13415 2.10211 2.09882 2.08224 2.06804 2.10250 2.11264 -3.11942 0.05308 0.07438 -3.03631 -0.01031 -3.13330 3.08199 -0.04100 3.12238 -0.00330 0.03282 -3.09287 -2.31875 0.89427 0.79303 -2.27714 -0.05949 3.09629 3.11051 -0.01690 -0.02772 3.13012 3.09503 -0.03032 0.02024 -3.13352 -3.10255 0.02687 -2.71355 0.36155 0.35687 -2.85122 0.02115 -3.11468 -3.13485 0.01250 -0.00315 -3.13984 3.12258 -0.01411 0.02303 -3.12438 -3.13509 0.00069 3.07710 -0.05092 0.00279 -3.12523 -3.09094 0.03960 -0.01461 3.11594 0.01002 3.13862 -3.11918 0.00942 -0.01893 3.13557 3.11777 -0.01091 -3.13091 0.00903 -0.00285 3.13709 0.01489 -3.13240 -3.11531 0.02058 3.13112 -0.00562 -0.00882 3.13763 -0.00329 3.13342 -3.13924 -0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000023 0.002380 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565113e-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 R30 R31 R32 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 17 6 4 5 8 6 7 9 11 10 12 20 13 21 12 22 15 16 14 23 24 14 25 26 17 27 18 28 19 19 29 30 1.8254 1.2701 1.4485 1.4527 1.4367 1.5081 1.4054 1.4334 1.4348 1.5074 1.4247 1.0948 1.3968 1.0938 1.396 1.0966 1.4207 1.4205 1.395 1.0966 1.0948 1.4301 1.0954 1.0952 1.4051 1.0934 1.409 1.0944 1.409 1.4161 1.0949 1.094 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 5 3 3 6 3 3 9 2 2 4 4 4 12 3 3 13 5 5 12 6 6 15 5 5 14 7 7 9 8 8 14 11 11 13 10 10 17 10 10 18 1 1 15 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 6 7 7 9 11 11 4 10 10 12 20 20 13 21 21 12 22 22 15 16 16 14 23 23 9 24 24 14 25 25 13 26 26 17 27 27 18 28 28 15 19 19 19 29 29 18 30 30 118.3842 123.5283 118.0226 124.259 119.813 115.9068 119.7182 119.5093 120.7637 119.7571 119.4098 120.7079 121.344 118.5747 120.0763 121.0835 119.6145 119.2956 120.7291 118.7747 120.4898 121.5825 118.5586 119.7513 120.9175 118.6099 120.4688 119.9171 119.5649 120.5172 120.6676 119.7665 119.5653 119.7569 120.4489 119.79 118.7779 120.7525 120.4649 120.2533 118.3404 121.403 118.9039 118.8063 122.2896 120.4386 120.2461 119.3145 118.4821 120.4679 121.0495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 3 3 11 11 3 3 9 9 2 2 4 4 4 4 20 20 3 3 21 21 5 5 22 22 6 6 16 16 6 6 15 15 5 5 23 23 8 8 25 25 10 10 27 27 10 10 28 28 1 1 15 15 16 16 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 7 6 7 9 11 9 11 13 21 13 21 2 10 2 10 12 20 12 20 12 22 12 22 14 23 14 23 15 16 15 16 9 24 9 24 14 25 14 25 7 24 7 24 17 27 17 27 18 28 18 28 13 26 13 26 11 26 11 26 1 19 1 19 19 29 19 29 18 30 18 30 17 30 17 -178.7169 3.0253 4.2725 -173.9852 -0.5947 -179.522 176.5824 -2.3449 178.8931 -0.1815 1.8724 -177.2022 -132.8213 51.271 45.4982 -130.4095 -3.3831 177.4213 178.2177 -0.9779 -1.5727 179.3474 177.3409 -1.739 1.1604 -179.5429 -177.7555 1.5412 -155.5242 20.6926 20.3976 -163.3857 1.198 -178.4627 -179.6183 0.7209 -0.1743 -179.892 178.9032 -0.8145 1.3126 -179.0299 -179.6233 0.0341 176.3128 -2.9033 0.1403 -179.0757 -177.102 2.2558 -0.8141 178.5436 0.5716 179.8245 -178.712 0.5409 -1.0857 179.6565 178.6327 -0.6252 -179.3809 0.5188 -0.1625 179.7372 0.8456 -179.4858 -178.4921 1.1764 179.4077 -0.3254 -0.4921 179.7749 -0.1986 179.5328 -179.8702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.63429999999988 AuxInfo=1/0/N:14,13,18,12,11,9,16,19,8,7,15,5,10,17,3,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s4;s3;s5;s6;s5;s7s9;s8;s11s13;s10;s10;s1s15;s16;s17s18;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.307728 0.000000 5.492089 3.387971 0.000000 5.381526 2.371890 1.433881 0.000000 6.166459 4.631942 1.420394 2.452793 0.000000 5.226169 1.211698 2.543976 1.500612 3.833129 0.000000 5.961023 3.099958 2.443552 1.375762 2.817311 2.478695 0.000000 5.465607 3.699433 1.432101 2.513539 2.457088 2.960808 3.764415 0.000000 6.677519 5.042346 2.463771 2.809947 1.431087 4.310223 2.424902 3.766762 0.000000 3.989905 2.367024 3.299149 2.560073 4.594318 1.499711 3.504827 3.372022 5.180983 0.000000 6.735952 5.784561 2.461131 3.763208 1.431880 5.005070 4.249128 2.813762 2.493965 5.621696 0.000000 6.587707 4.433540 2.829331 2.428292 2.434580 3.797273 1.423661 4.260970 1.372323 4.748905 3.745490 0.000000 6.086252 5.029073 2.434807 3.758636 2.816664 4.332819 4.878241 1.372027 4.247677 4.643470 2.425981 5.076957 0.000000 6.700273 5.944156 2.823213 4.256542 2.434180 5.200148 5.077910 2.429571 3.744395 5.641445 1.371690 4.868631 1.425888 0.000000 2.692950 3.627180 3.375108 2.928333 4.429441 2.534830 3.725991 3.509457 4.992173 1.401521 5.346040 4.705391 4.583713 5.409131 0.000000 4.496327 2.801847 4.556127 3.835889 5.913038 2.492141 4.754169 4.370214 6.548140 1.404261 6.871793 6.071284 5.572655 6.731758 2.430600 0.000000 1.724632 4.768930 4.663171 4.323490 5.659740 3.797826 5.076310 4.574985 6.254093 2.404581 6.423142 6.006476 5.470752 6.342827 1.395976 2.771701 0.000000 3.988942 4.198104 5.580340 4.989898 6.880807 3.786800 5.876831 5.268710 7.551179 2.431284 7.734778 7.126502 6.322985 7.499106 2.813043 1.397942 2.405282 0.000000 2.694524 5.022374 5.635591 5.198039 6.783219 4.309502 6.021851 5.365712 7.435132 2.810572 7.547961 7.109405 6.287188 7.335607 2.446133 2.423349 1.398379 1.397782 0.000000 6.255361 3.068520 3.439790 2.150643 3.908179 2.689290 1.091172 4.660100 3.400092 3.652750 5.340011 2.171083 5.859571 6.148385 4.017707 4.728527 5.281794 5.847568 6.091781 0.000000 5.308786 3.205163 2.180845 2.745575 3.440781 2.591688 4.114184 1.090060 4.640513 2.793804 3.903811 4.900524 2.141351 3.422619 3.209652 3.532256 4.165929 4.429673 4.708761 4.831577 0.000000 7.405807 6.113171 3.442363 3.899964 2.175191 5.400284 3.421259 4.629869 1.090063 6.240904 2.708067 2.145813 4.871240 4.074128 5.957059 7.618235 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97438 1.00983 1.08756 0.92644 1.80349 1.79642 1.78909 0.22694 0.22773 0.22804 0.93654 0.84411 0.75404 0.95416 0.82299 0.65977 1.13246 0.85918 0.97648 0.84543 1.31679 1.03949 1.04258 0.41050 0.28164 0.24313 1.17430 0.81370 0.75185 0.45836 0.88571 0.88936 0.85183 -0.07527 0.02313 0.03939 1.17427 0.81372 0.75452 0.39176 0.87762 0.90502 0.85274 -0.04430 -0.07549 0.10099 1.17432 0.81376 0.75443 0.44548 0.88341 0.89604 0.84308 -0.16660 -0.01827 0.01066 1.17451 0.81358 0.78813 0.39285 0.91995 0.78412 0.81045 0.10114 0.14187 0.13851 1.17435 0.81399 0.75211 0.55175 0.88348 0.90702 0.83958 0.16071 0.17659 0.14984 1.17433 0.81393 0.75329 0.53777 0.90384 0.88943 0.84185 0.17948 0.07074 0.18871 1.17435 0.81394 0.75320 0.56125 0.89880 0.89206 0.83722 0.20522 0.12842 0.18916 1.17435 0.81383 0.75714 0.42111 0.89889 0.83617 0.88493 -0.04165 0.06383 -0.14404 1.17435 0.81395 0.75332 0.54612 0.89087 0.88790 0.85003 0.18741 0.12369 0.20697 1.17437 0.81411 0.75384 0.51920 0.87434 0.90922 0.84272 0.04260 0.12529 0.18493 1.17438 0.81408 0.75448 0.52675 0.87535 0.90637 0.84147 0.04282 0.14214 0.18648 1.17438 0.81411 0.75431 0.53047 0.88024 0.90782 0.83511 0.10190 0.13940 0.10594 1.17434 0.81385 0.75191 0.55484 0.91707 0.81991 0.89495 0.09624 0.10821 0.15425 1.17436 0.81400 0.75277 0.55555 0.89160 0.82914 0.90214 0.07062 0.18435 0.21667 1.17437 0.81391 0.75239 0.62252 0.95157 0.83583 0.81298 0.03850 0.14128 0.02455 1.17438 0.81410 0.75599 0.52165 0.92049 0.82086 0.88033 0.13124 0.11317 0.07324 1.17438 0.81403 0.75565 0.52426 0.90652 0.83980 0.87588 0.10613 0.18485 0.05199 0.51694 0.22576 0.51882 0.23189 0.51826 0.23709 0.51875 0.23759 0.51829 0.24538 0.51840 0.24716 0.51880 0.24649 0.50994 0.20489 0.51021 0.20840 0.51698 0.24144 0.51321 0.22576 0.0271 -1.4988 -0.9763 1.7889 -98.7079 -115.4424 -118.4723 1.3199 9.8072 -11.4063 12.1663 -4.5682 -7.5981 1.3199 9.8072 -11.4063 -28.8628 34.3549 49.7576 -38.6297 -11.9063 17.8473 -24.8625 8.5239 3.4817 7.7819 -4111.5058 -1582.5527 -1224.7606 173.9732 227.1645 224.4475 -198.1414 69.0143 -133.2898 -987.4127 -933.6344 -476.3436 -54.1740 6.8860 60.6463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.63429999999988 AuxInfo=1/0/N:14,13,18,12,11,9,16,19,8,7,15,5,10,17,3,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s4;s3;s5;s6;s5;s7s9;s8;s11s13;s10;s10;s1s15;s16;s17s18;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422406 0.000000 5.516383 3.628924 0.000000 5.608098 2.406023 1.448491 0.000000 6.322382 4.825279 1.452727 2.491826 0.000000 5.342331 1.270143 2.613773 1.508076 3.911613 0.000000 6.491345 2.904484 2.469269 1.405358 2.839167 2.470078 0.000000 5.216335 4.131313 1.436747 2.541923 2.477070 3.092752 3.804505 0.000000 7.087943 5.073934 2.495947 2.852096 1.433428 4.355876 2.441816 3.790348 0.000000 4.112386 2.401180 3.277119 2.620702 4.649268 1.507352 3.710039 3.266090 5.317678 0.000000 6.738277 6.069807 2.494478 3.804847 1.434794 5.106351 4.273533 2.835004 2.493455 5.638460 0.000000 7.174819 4.296830 2.867796 2.467326 2.459396 3.806581 1.424675 4.301354 1.396021 4.948567 3.770153 0.000000 5.726341 5.509565 2.467265 3.811395 2.841999 4.489063 4.933491 1.396774 4.274737 4.556752 2.443643 5.128628 0.000000 6.472176 6.356912 2.867991 4.315462 2.461961 5.341658 5.130074 2.456408 3.770516 5.607354 1.394953 4.920104 1.430117 0.000000 2.790235 3.659582 3.346058 3.055112 4.517875 2.556050 4.084693 3.291259 5.242643 1.420651 5.348627 5.075085 4.359899 5.288221 0.000000 4.627278 2.845170 4.535040 3.883249 5.958772 2.517388 4.930233 4.274351 6.667465 1.420520 6.881249 6.246358 5.483657 6.690714 2.457437 0.000000 1.825364 4.801280 4.622091 4.455062 5.746478 3.828009 5.474847 4.299902 6.541057 2.431936 6.399471 6.435788 5.147221 6.147141 1.405052 2.801980 0.000000 4.107783 4.237684 5.540919 5.063747 6.929441 3.818510 6.136504 5.087241 7.724547 2.453557 7.714683 7.394101 6.118045 7.375263 2.835482 1.408991 2.427702 0.000000 2.792079 5.063004 5.591770 5.310698 6.852505 4.347789 6.379185 5.112262 7.683781 2.842186 7.515965 7.489448 5.981587 7.145325 2.464646 2.452028 1.408976 1.416142 0.000000 6.886753 2.642635 3.454887 2.155344 3.933886 2.617960 1.094818 4.688610 3.432370 3.881672 5.368060 2.188991 5.907767 6.198876 4.429465 4.930186 5.761893 6.165127 6.532077 0.000000 4.977513 3.721813 2.194017 2.789150 3.472625 2.760040 4.179606 1.093774 4.681067 2.639711 3.928369 4.960739 2.154630 3.442749 2.910414 3.389281 3.787901 4.167692 4.351563 4.882976 0.000000 7.849074 6.146870 3.482975 3.948594 2.184160 5.452012 3.441345 4.658784 1.096598 6.387218 2.709050 2.169075 4.898677 4.099379 6.221448 7.748656 7.470473 8.775202 8.666280 4.345767 5.625412 0.000000 7.540936 6.979514 3.480967 4.673097 2.183535 6.059619 4.895245 3.931476 2.706633 6.652937 1.096555 4.097646 3.443932 2.167855 6.310388 7.930686 7.349528 8.766904 8.520684 5.972743 5.024775 2.458409 0.000000 7.988520 4.967973 3.962493 3.449707 3.455119 4.653026 2.183471 5.395918 2.167890 5.828156 4.658157 1.094824 6.197291 5.894290 5.965059 7.088393 7.302919 8.246197 8.353483 2.513576 6.038954 2.508367 4.800478 0.000000 5.878587 6.118899 3.457339 4.699358 3.937256 5.137756 5.912690 2.161025 5.369732 4.985484 3.431107 6.199620 1.095383 2.188833 4.787402 5.692643 5.335849 6.150093 5.998061 6.837266 2.475835 5.975064 4.344191 7.275410 0.000000 7.102933 7.424381 3.963107 5.410685 3.457162 6.412573 6.198712 3.442232 4.657376 6.602954 2.166537 5.893800 2.191140 1.095224 6.213884 7.630031 6.946611 8.222286 7.922643 7.275148 4.336813 4.800565 2.506025 6.817076 2.514749 0.000000 2.916311 4.001232 2.837754 2.723012 3.761969 2.791053 3.601195 3.067785 4.411449 2.191377 4.591799 4.357145 4.036804 4.708644 1.093351 3.453746 2.174244 3.928755 3.450662 4.110323 3.068529 5.322592 5.471757 5.240226 4.643799 5.642391 0.000000 5.721144 2.521234 4.936008 4.157303 6.365790 2.685354 5.104832 4.732407 7.003620 2.166009 7.344202 6.479401 5.976309 7.188707 3.438102 1.094407 3.895960 2.188589 3.451891 4.976759 3.824957 8.098891 8.390598 7.270857 6.186284 8.144028 4.345324 0.000000 4.965150 4.906086 6.523658 6.022747 7.937404 4.692902 7.078207 6.000346 8.742578 3.447246 8.704408 8.377682 6.989128 8.300883 3.930374 2.176751 3.419928 1.094905 2.173148 7.033047 5.011887 9.804580 9.771210 9.212681 6.919161 9.115851 5.023626 2.530857 0.000000 2.918066 6.133200 6.589683 6.378780 7.805962 5.441612 7.437768 6.029604 8.665523 3.936094 8.378507 8.513841 6.768114 7.925971 3.450651 3.448169 2.178330 2.190968 1.093973 7.587356 5.275876 9.617438 9.364267 9.369391 6.672049 8.622543 4.345839 4.366002 2.516519 0.000000 0.4873961 0.2441120 0.2019170 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8847 LenP2D= 29123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1188.34203508284 -1188.37763172368 -0.035596640842 -1188.53143953828 -0.153807814601 -1187.88673884150 0.644700696785 -1188.56518762633 -0.678448784828 -1188.62695945025 -0.061771823929 -1188.62990269904 -0.002943248785 -1188.63016048321 -0.000257784166 -1188.63023227007 -0.000071786863 -1188.63023838243 -0.000006112357 -1188.63063348165 -0.000395099222 -1188.63063422138 -0.000000739735 -1188.63063395070 0.000000270682 -1188.63063445707 -0.000000506366 -1188.63063448594 -0.000000028875 -1188.63063448678 -0.000000000843 -1188.63063448703 -0.000000000247 -1188.63063448703 0.000000000000 -1188.63063449 18 1.184632346549e+03 -5.569240779090e+03 1.805187083920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06590202e-02 -5.89663550e-01 -3.84097814e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000261246 -0.025903591 -0.038424889 0.004675424 0.051369799 0.059933216 0.009985897 -0.000492944 0.005509315 0.003352134 -0.008368137 0.008948579 -0.013876619 -0.001146089 -0.008835621 -0.002105802 -0.044313398 -0.052182967 -0.004101999 0.012962714 -0.008972265 0.010696121 0.012479128 -0.000290820 -0.010106290 -0.012782121 0.000578077 -0.004774610 0.004518631 0.003885630 -0.003495914 0.012353816 -0.010158703 0.007471059 0.014749580 -0.003541567 -0.008193568 -0.014251047 0.003566840 0.001100976 -0.013916881 0.009532459 -0.004875375 -0.001033126 -0.004707801 0.005134464 0.005477736 0.011388897 -0.000617954 0.013643478 0.019326591 0.005727257 0.002955384 0.008209260 0.006773654 -0.004240115 -0.001334708 0.002714950 0.001484199 0.000802514 0.002408446 -0.000489354 0.002486896 -0.003572694 -0.000209612 -0.002394057 -0.004065450 -0.000243742 -0.002570370 -0.001574261 0.002440104 -0.002833623 0.001634577 -0.002397348 0.002739835 -0.003174994 -0.003113277 -0.000277907 0.000134825 0.000094014 -0.000286751 -0.001494066 0.000372344 -0.000430497 0.002875263 -0.000348768 0.001622457 0.001605798 -0.001651376 -0.001288020 0.059933216 0.013639065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.64467354926 -1188.64470120055 -0.000027651293 -1188.64470057736 0.000000623193 -1188.64470133761 -0.000000760249 -1188.64470136793 -0.000000030321 -1188.64470137645 -0.000000008517 -1188.64470137694 -0.000000000490 -1188.64470137694 0.000000000001 -1188.64470137694 -0.000000000001 -1188.64470138 9 1.183616268425e+03 -5.531045932782e+03 1.786720214342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710076 -18.762114 -9.999223 -9.980206 -9.938765 -9.936922 -9.935239 -9.935089 -9.931778 -9.930303 -9.929631 -9.926337 -9.922093 -9.921278 -9.919419 -9.917959 -9.917801 -9.917485 -9.916082 -9.189074 -7.014874 -7.001107 -7.000727 -0.956286 -0.822083 -0.808309 -0.772708 -0.758920 -0.726400 -0.706618 -0.684187 -0.682071 -0.668905 -0.608952 -0.579631 -0.568481 -0.566256 -0.548091 -0.506805 -0.486585 -0.471350 -0.458560 -0.453206 -0.439336 -0.423854 -0.411666 -0.409108 -0.396040 -0.393280 -0.384198 -0.374207 -0.372100 -0.363534 -0.359988 -0.345926 -0.344747 -0.334325 -0.327800 -0.309774 -0.306153 -0.302221 -0.295567 -0.276461 -0.268605 -0.250742 -0.235161 -0.233678 -0.215782 -0.203903 -0.112657 -0.082854 -0.059964 -0.052275 -0.037173 -0.023117 -0.002881 0.036534 0.082777 0.095902 0.099783 0.103328 0.114251 0.116576 0.121862 0.125300 0.130149 0.135003 0.137533 0.143324 0.152248 0.172066 0.183346 0.189316 0.200371 0.207069 0.210877 0.217159 0.228484 0.237237 0.245074 0.247257 0.250643 0.259567 0.265016 0.274229 0.278035 0.288091 0.299357 0.309374 0.314272 0.317249 0.327137 0.332145 0.337131 0.344212 0.347107 0.353987 0.357829 0.361101 0.363898 0.373236 0.374448 0.376778 0.381112 0.385346 0.393133 0.399479 0.402804 0.407198 0.411010 0.415111 0.420752 0.428294 0.441879 0.447360 0.455989 0.461788 0.485581 0.497764 0.499341 0.505039 0.527343 0.532321 0.548155 0.562570 0.572902 0.587034 0.598602 0.601545 0.604996 0.609196 0.624491 0.635908 0.647118 0.652374 0.674151 0.684021 0.707393 0.712659 0.726987 0.743792 0.759565 0.768975 0.781101 0.821057 0.841172 0.862500 0.879420 0.887587 0.903128 0.920700 0.940276 0.946901 0.956533 0.962058 0.975645 0.993371 1.004132 1.035365 1.039236 1.081426 1.089437 1.119137 1.123276 1.151790 1.165520 1.177569 1.224963 1.236320 1.254733 1.262505 1.312302 1.367073 1.435960 1.449468 1.488458 1.660287 5.868925 5.901801 5.903871 8.810064 22.237689 22.381497 22.464534 22.511469 22.530343 22.559715 22.569004 22.599191 22.608031 22.647123 22.662362 22.673165 22.693673 22.718853 22.756596 22.759878 22.782948 41.538252 217.713346 137.016879 29.116989 15.954710 15.956101 15.953488 15.954862 15.953165 15.953495 15.955617 15.953370 15.952683 15.954412 15.954003 15.954263 15.955339 15.954621 15.954720 15.955871 15.953870 21.398126 20.479059 20.497563 20.497641 2.604621 1.840453 1.499991 2.301845 1.527533 1.617424 1.650102 1.657096 2.048045 1.657735 1.632904 1.523187 1.461451 1.519271 1.558330 1.584683 1.141407 1.383533 1.387817 1.252920 1.370061 1.504244 1.317617 1.298665 1.685061 1.332005 1.439749 1.872948 1.269569 1.209654 1.158132 1.407829 1.451409 1.601417 1.557449 1.494119 1.517673 1.093730 1.745618 2.389445 1.157602 1.344095 1.186140 1.714264 1.873390 1.735050 1.757913 1.409696 1.468822 1.481691 1.569030 2.636428 1.729108 1.607574 1.747127 1.238976 1.241868 1.344008 1.368404 1.344196 1.389911 1.188814 1.278580 1.231734 1.225780 1.390405 1.273082 1.443360 1.537836 1.518325 1.134892 1.099028 1.232474 1.033531 1.429676 1.289905 1.597925 1.200398 1.541131 1.583586 1.394778 1.678351 1.401162 1.458941 1.468417 1.723719 1.658919 1.533041 1.697175 1.893659 1.583041 1.577140 1.752139 1.799795 1.705835 1.665459 1.878730 1.604382 1.542798 1.757773 1.918127 1.838880 1.906463 1.874887 1.812831 1.745580 2.068354 2.196169 1.980907 1.958822 1.944080 2.169004 1.891939 1.802919 2.099654 2.110692 1.846433 2.423113 2.083054 2.714211 2.277742 1.971317 1.860509 1.886441 2.753906 2.785872 2.110261 2.377363 2.318010 3.103054 2.886587 2.479296 2.631572 3.092398 2.723373 2.723507 2.602856 2.445648 2.327648 2.647199 2.112838 2.267071 2.568898 2.603721 2.588980 2.746102 2.861023 2.851612 2.927857 2.932788 2.921536 2.909125 2.977531 2.930568 2.919188 2.921064 3.088666 3.190373 2.888877 3.163765 2.672024 2.730380 2.623999 2.809961 2.859375 2.987036 3.064110 2.744794 2.720125 2.800048 2.871433 2.953559 2.938334 5.169319 16.518783 16.529738 16.565767 34.865631 57.411495 57.405332 57.406635 57.408369 57.411804 57.404406 57.404016 57.406420 57.402200 57.392854 57.397955 57.399506 57.401258 57.400691 57.387266 57.385845 57.378456 105.844098 561.932478 1.183616268425D+03 PT3080.100S 2018-01-29T18:57:20.000+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 29 30 Cl O C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.009398 -0.147686 0.187631 0.249155 0.363682 -0.065116 -0.409422 -0.353378 -0.453631 0.335432 -0.434609 -0.240621 -0.264326 -0.243665 -0.285552 -0.391206 -0.167892 -0.205459 -0.233488 0.257306 0.249292 0.244651 0.243654 0.236329 0.234440 0.234711 0.285168 0.281392 0.241577 0.261028 0.00000 -9.93692 -9.93524 -9.93509 -9.93178 -9.93030 -9.92963 -9.92634 -9.92209 -9.92128 -9.91942 -9.91796 -9.91780 -9.91749 -9.91608 -9.18907 -7.01487 -7.00111 -7.00073 -0.95629 -0.82208 -0.80831 -0.77271 -0.75892 -0.72640 -0.70662 -0.68419 -0.68207 -0.66891 -0.60895 -0.57963 -0.56848 -0.56626 -0.54809 -0.50681 -0.48658 -0.47135 -0.45856 -0.45321 -0.43934 -0.42385 -0.41167 -0.40911 -0.39604 -0.39328 -0.38420 -0.37421 -0.37210 -0.36353 -0.35999 -0.34593 -0.34475 -0.33432 -0.32780 -0.30977 -0.30615 -0.30222 -0.29557 -0.27646 -0.26861 -0.25074 -0.23516 -0.23368 -0.21578 -0.20390 -0.11266 -0.08285 -0.05996 -0.05228 -0.03717 -0.02312 -0.00288 0.03653 0.08278 0.09590 0.09978 0.10333 0.11425 0.11658 0.12186 0.12530 0.13015 0.13500 0.13753 0.14332 0.15225 0.17207 0.18335 0.18932 0.20037 0.20707 0.21088 0.21716 0.22848 0.23724 0.24507 0.24726 0.25064 0.25957 0.26502 0.27423 0.27804 0.28809 0.29936 0.30937 0.31427 0.31725 0.32714 0.33214 0.33713 0.34421 0.34711 0.35399 0.35783 0.36110 0.36390 0.37324 0.37445 0.37678 0.38111 0.38535 0.39313 0.39948 0.40280 0.40720 0.41101 0.41511 0.42075 0.42829 0.44188 0.44736 0.45599 0.46179 0.48558 0.49776 0.49934 0.50504 0.52734 0.53232 0.54816 0.56257 0.57290 0.58703 0.59860 0.60154 0.60500 0.60920 0.62449 0.63591 0.64712 0.65237 0.67415 0.68402 0.70739 0.71266 0.72699 0.74379 0.75957 0.76897 0.78110 0.82106 0.84117 0.86250 0.87942 0.88759 0.90313 0.92070 0.94028 0.94690 0.95653 0.96206 0.97565 0.99337 1.00413 1.03536 1.03924 1.08143 1.08944 1.11914 1.12328 1.15179 1.16552 1.17757 1.22496 1.23632 1.25473 1.26251 1.31230 1.36707 1.43596 1.44947 1.48846 1.66029 5.86893 5.90180 5.90387 8.81006 22.23769 22.38150 22.46453 22.51147 22.53034 22.55971 22.56900 22.59919 22.60803 22.64712 22.66236 22.67317 22.69367 22.71885 22.75660 22.75988 22.78295 41.53825 217.71335 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 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5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97467 1.01023 1.08861 0.93012 1.80321 1.79399 1.79028 0.22734 0.22823 0.22846 0.92849 0.80918 0.76259 0.97274 0.80659 0.73441 1.13256 0.85912 0.97682 0.87935 1.31407 1.05949 0.98371 0.42106 0.26335 0.31470 1.17435 0.81371 0.74982 0.49473 0.88299 0.89132 0.82618 -0.08568 -0.00390 0.06668 1.17433 0.81379 0.75027 0.44676 0.87506 0.90721 0.82711 -0.06187 -0.13157 0.15721 1.17435 0.81380 0.75391 0.45536 0.88253 0.90435 0.81908 -0.21271 -0.04332 0.06775 1.17459 0.81366 0.78468 0.43073 0.90827 0.83126 0.73423 0.09082 0.08592 0.18363 1.17441 0.81398 0.75557 0.56829 0.88573 0.91777 0.79980 0.13547 0.16468 0.17594 1.17436 0.81394 0.75245 0.55464 0.90626 0.88861 0.82253 0.18628 0.06814 0.19804 1.17440 0.81396 0.75450 0.57736 0.89966 0.90081 0.80585 0.20234 0.11533 0.20248 1.17439 0.81386 0.75430 0.45433 0.88389 0.84771 0.86702 -0.01798 0.01230 -0.10394 1.17438 0.81398 0.75224 0.56785 0.89666 0.89184 0.82322 0.18650 0.11418 0.21672 1.17439 0.81413 0.75324 0.53343 0.87838 0.91835 0.81604 0.04677 0.10731 0.20074 1.17441 0.81412 0.75535 0.53281 0.87573 0.90891 0.81972 0.03885 0.13556 0.19495 1.17441 0.81414 0.75414 0.54197 0.88187 0.91240 0.81188 0.08275 0.13168 0.13969 1.17437 0.81388 0.75254 0.56234 0.90496 0.82970 0.88247 0.11418 0.09042 0.18421 1.17439 0.81402 0.75430 0.56152 0.87029 0.85603 0.88061 0.07815 0.17126 0.21401 1.17450 0.81394 0.74878 0.65609 0.93207 0.81095 0.79087 0.02256 0.10621 0.04849 1.17441 0.81413 0.75547 0.53398 0.90371 0.83691 0.86516 0.14065 0.08003 0.10832 1.17441 0.81406 0.75603 0.54235 0.89361 0.85947 0.85328 0.11379 0.17269 0.05325 0.51287 0.21968 0.51620 0.22771 0.51519 0.24109 0.51549 0.24374 0.51519 0.24920 0.51562 0.25195 0.51560 0.25171 0.50964 0.19897 0.50971 0.20944 0.51424 0.24624 0.51091 0.22810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.056987 -0.204223 0.189777 0.241713 0.384895 -0.037787 -0.391642 -0.365253 -0.446670 0.314136 -0.437563 -0.242781 -0.250407 -0.244923 -0.309060 -0.374583 -0.104455 -0.212775 -0.232936 0.267453 0.256088 0.243719 0.240772 0.235616 0.232429 0.232695 0.291390 0.280849 0.239523 0.260990 0.00000 -3.46832427e-01 -7.04407905e-01 -1.03794095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8816 -1.7904 -0.2638 2.0131 -98.2673 -118.4638 -117.5396 -1.1469 11.4447 -11.3379 13.1563 -7.0402 -6.1160 -1.1469 11.4447 -11.3379 -47.4949 32.9082 60.2543 -51.7716 -5.6403 21.8923 -22.4877 18.0127 4.1898 3.7562 -4148.1772 -1987.7879 -1003.9991 254.4515 193.4910 300.6145 -239.8377 -12.1352 -127.5531 -1050.0228 -911.3970 -506.2858 -80.4212 -6.6231 98.7953 0 -1188.6447014 7.593E-9 4.665E-5 9.7813575,-5.2342358,-4.5471218,-0.8527061,8.5088429,-8.4294841 C01 [X(C17H11Cl1O1)] -0.3468324 -0.7044079 -0.1037941 @ -0.000004431 0.000033474 0.000040159 0.000062911 0.000140635 0.000097951 0.000099619 -0.000008548 0.000070387 0.000043205 -0.000037745 -0.000011967 -0.000088997 0.000020006 -0.000033419 -0.000103636 -0.000194812 -0.000128002 -0.000080254 0.000033648 -0.000014865 -0.000002898 0.000076936 -0.000020897 0.000006889 -0.000054719 0.000014740 0.000018306 -0.000065493 0.000012539 0.000010238 0.000045085 -0.000004407 0.000064755 0.000031461 0.000011408 -0.000058853 -0.000022412 -0.000027917 0.000040787 -0.000015815 0.000037719 0.000004975 0.000037429 0.000027178 -0.000025984 0.000054585 0.000006334 -0.000001380 -0.000063137 -0.000090447 -0.000002871 -0.000024723 -0.000045747 -0.000026384 0.000035873 0.000054269 0.000016547 -0.000006928 0.000015091 0.000020027 -0.000007145 0.000001416 -0.000000458 0.000018007 0.000006371 -0.000002572 0.000000266 0.000005723 -0.000011641 -0.000001404 0.000008148 0.000011946 0.000006505 0.000000561 -0.000009014 0.000009978 -0.000005393 -0.000005948 0.000006349 0.000002079 0.000009268 -0.000013827 -0.000005059 0.000009375 -0.000023903 -0.000013397 0.000006475 -0.000009625 -0.000010555 255.63429999999988 AuxInfo=1/0/N:14,13,18,12,11,9,16,19,8,7,15,5,10,17,3,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s4;s3;s5;s6;s5;s7s9;s8;s11s13;s10;s10;s1s15;s16;s17s18;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000246612 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.63429999999988 0 1 AuxInfo=1/0/N:14,13,18,12,11,9,16,19,8,7,15,5,10,17,3,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s4;s3;s5;s6;s5;s7s9;s8;s11s13;s10;s10;s1s15;s16;s17s18;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9171.inp" -scrdir="/scratch/" chk=000246612-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 000246612 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000182 0.000071 0.024606 0.009111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.493369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.0647467926 220 512 220 69 69 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.63429999999988 AuxInfo=1/0/N:14,13,18,12,11,9,16,19,8,7,15,5,10,17,3,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s4;s3;s5;s6;s5;s7s9;s8;s11s13;s10;s10;s1s15;s16;s17s18;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422406 0.000000 5.516383 3.628923 0.000000 5.608098 2.406024 1.448490 0.000000 6.322383 4.825279 1.452728 2.491826 0.000000 5.342331 1.270143 2.613772 1.508076 3.911613 0.000000 6.491345 2.904485 2.469269 1.405358 2.839167 2.470078 0.000000 5.216336 4.131312 1.436746 2.541923 2.477070 3.092752 3.804504 0.000000 7.087944 5.073935 2.495948 2.852096 1.433429 4.355876 2.441816 3.790348 0.000000 4.112387 2.401180 3.277119 2.620703 4.649269 1.507352 3.710039 3.266090 5.317679 0.000000 6.738277 6.069806 2.494478 3.804846 1.434794 5.106351 4.273533 2.835004 2.493455 5.638460 0.000000 7.174819 4.296831 2.867796 2.467327 2.459397 3.806581 1.424675 4.301355 1.396021 4.948568 3.770153 0.000000 5.726341 5.509564 2.467265 3.811395 2.841999 4.489063 4.933490 1.396774 4.274738 4.556752 2.443644 5.128628 0.000000 6.472176 6.356912 2.867991 4.315461 2.461961 5.341658 5.130073 2.456408 3.770516 5.607354 1.394953 4.920104 1.430117 0.000000 2.790235 3.659582 3.346058 3.055112 4.517875 2.556050 4.084693 3.291259 5.242643 1.420651 5.348626 5.075086 4.359899 5.288221 0.000000 4.627278 2.845169 4.535039 3.883249 5.958772 2.517388 4.930233 4.274351 6.667465 1.420519 6.881249 6.246358 5.483657 6.690714 2.457437 0.000000 1.825364 4.801280 4.622091 4.455063 5.746479 3.828009 5.474848 4.299902 6.541058 2.431937 6.399471 6.435789 5.147221 6.147141 1.405053 2.801980 0.000000 4.107784 4.237683 5.540918 5.063747 6.929441 3.818509 6.136504 5.087241 7.724547 2.453556 7.714682 7.394101 6.118045 7.375263 2.835483 1.408990 2.427702 0.000000 2.792079 5.063003 5.591770 5.310698 6.852504 4.347789 6.379185 5.112262 7.683781 2.842186 7.515964 7.489449 5.981587 7.145325 2.464646 2.452028 1.408976 1.416142 0.000000 6.886753 2.642636 3.454887 2.155344 3.933886 2.617960 1.094818 4.688610 3.432370 3.881672 5.368059 2.188991 5.907766 6.198875 4.429464 4.930186 5.761893 6.165127 6.532077 0.000000 4.977513 3.721813 2.194017 2.789151 3.472625 2.760040 4.179606 1.093774 4.681067 2.639711 3.928369 4.960739 2.154629 3.442748 2.910414 3.389281 3.787901 4.167691 4.351562 4.882977 0.000000 7.849075 6.146870 3.482975 3.948594 2.184160 5.452012 3.441345 4.658784 1.096597 6.387219 2.709049 2.169075 4.898677 4.099378 6.221447 7.748656 7.470474 8.775202 8.666280 4.345767 5.625412 0.000000 7.540936 6.979514 3.480967 4.673096 2.183535 6.059619 4.895245 3.931476 2.706633 6.652937 1.096556 4.097646 3.443932 2.167855 6.310388 7.930686 7.349528 8.766904 8.520684 5.972743 5.024775 2.458408 0.000000 7.988520 4.967973 3.962493 3.449707 3.455119 4.653026 2.183470 5.395918 2.167889 5.828156 4.658156 1.094823 6.197291 5.894289 5.965058 7.088392 7.302920 8.246196 8.353482 2.513575 6.038954 2.508367 4.800477 0.000000 5.878588 6.118899 3.457339 4.699358 3.937256 5.137756 5.912690 2.161026 5.369733 4.985484 3.431107 6.199621 1.095384 2.188834 4.787403 5.692643 5.335849 6.150093 5.998061 6.837266 2.475835 5.975064 4.344192 7.275410 0.000000 7.102933 7.424381 3.963108 5.410685 3.457162 6.412573 6.198712 3.442233 4.657377 6.602954 2.166537 5.893800 2.191141 1.095225 6.213884 7.630031 6.946612 8.222286 7.922643 7.275148 4.336812 4.800565 2.506026 6.817076 2.514750 0.000000 2.916311 4.001231 2.837754 2.723012 3.761969 2.791053 3.601195 3.067785 4.411449 2.191377 4.591798 4.357146 4.036803 4.708644 1.093350 3.453745 2.174245 3.928754 3.450662 4.110323 3.068529 5.322592 5.471756 5.240225 4.643799 5.642391 0.000000 5.721144 2.521233 4.936007 4.157303 6.365789 2.685354 5.104832 4.732407 7.003620 2.166008 7.344201 6.479402 5.976308 7.188706 3.438102 1.094407 3.895960 2.188588 3.451891 4.976759 3.824957 8.098891 8.390598 7.270857 6.186283 8.144028 4.345323 0.000000 4.965150 4.906085 6.523657 6.022747 7.937404 4.692902 7.078207 6.000346 8.742578 3.447245 8.704407 8.377682 6.989127 8.300883 3.930374 2.176751 3.419928 1.094905 2.173148 7.033046 5.011886 9.804579 9.771210 9.212680 6.919160 9.115851 5.023626 2.530857 0.000000 2.918066 6.133200 6.589683 6.378781 7.805962 5.441612 7.437768 6.029604 8.665523 3.936094 8.378507 8.513841 6.768113 7.925971 3.450651 3.448169 2.178329 2.190969 1.093973 7.587356 5.275876 9.617438 9.364267 9.369390 6.672048 8.622543 4.345839 4.366003 2.516519 0.000000 C17H11ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.63429999999988 AuxInfo=1/0/N:14,13,18,12,11,9,16,19,8,7,15,5,10,17,3,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s4;s3;s5;s6;s5;s7s9;s8;s11s13;s10;s10;s1s15;s16;s17s18;s7;s8;s9;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4873961 0.2441120 0.2019170 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= 9870 NPrTT= 50517 LenC2= 8847 LenP2D= 29123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 218 218 218 218 218 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1188.37582150720 -1188.28779112154 0.088030385660 -1188.46855391258 -0.180762791038 -1188.60744924707 -0.138895334493 -1188.64018608465 -0.032736837582 -1188.64385292338 -0.003666838733 -1188.64464783877 -0.000794915388 -1188.64480458105 -0.000156742276 -1188.64483117318 -0.000026592135 -1188.64479762413 0.000033549057 -1188.64479603977 0.000001584354 -1188.64479840833 -0.000002368554 -1188.64479852409 -0.000000115761 -1188.64479865712 -0.000000133030 -1188.64479865991 -0.000000002798 -1188.64479866041 -0.000000000496 -1188.64479866042 -0.000000000012 -1188.64479866050 -0.000000000075 -1188.64479866 18 1.183615686645e+03 -5.531045041046e+03 1.786719808948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906078. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.12D-14 1.08D-09 XBig12= 6.09D+02 9.52D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.12D-14 1.08D-09 XBig12= 1.53D+02 2.40D+00. 90 vectors produced by pass 2 Test12= 1.12D-14 1.08D-09 XBig12= 9.55D-01 1.87D-01. 90 vectors produced by pass 3 Test12= 1.12D-14 1.08D-09 XBig12= 1.06D-03 2.89D-03. 77 vectors produced by pass 4 Test12= 1.12D-14 1.08D-09 XBig12= 1.44D-07 2.63D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.08D-09 XBig12= 2.01D-11 6.70D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.08D-09 XBig12= 3.49D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.189 -8.243 211.385 35.214 10.475 146.612 423.863 -16.086 487.071 103.336 21.901 302.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2318.400S 2018-01-29T19:07:17.000+01:00 -100.71007 -18.76211 -9.99922 -9.98020 -9.93877 -9.93692 -9.93524 -9.93511 -9.93178 -9.93032 -9.92964 -9.92634 -9.92211 -9.92129 -9.91943 -9.91797 -9.91781 -9.91750 -9.91610 -9.18907 -7.01487 -7.00110 -7.00072 -0.95629 -0.82208 -0.80833 -0.77271 -0.75894 -0.72640 -0.70662 -0.68419 -0.68207 -0.66890 -0.60896 -0.57964 -0.56849 -0.56626 -0.54810 -0.50681 -0.48660 -0.47136 -0.45856 -0.45322 -0.43934 -0.42385 -0.41167 -0.40911 -0.39604 -0.39328 -0.38420 -0.37421 -0.37210 -0.36354 -0.36000 -0.34593 -0.34475 -0.33433 -0.32780 -0.30978 -0.30616 -0.30223 -0.29557 -0.27646 -0.26860 -0.25074 -0.23516 -0.23368 -0.21578 -0.20390 -0.11266 -0.08286 -0.05996 -0.05228 -0.03717 -0.02312 -0.00288 0.03654 0.08278 0.09585 0.09975 0.10331 0.11425 0.11657 0.12185 0.12529 0.13014 0.13500 0.13753 0.14331 0.15225 0.17206 0.18333 0.18932 0.20038 0.20704 0.21085 0.21715 0.22847 0.23726 0.24506 0.24726 0.25062 0.25955 0.26494 0.27421 0.27799 0.28805 0.29934 0.30937 0.31426 0.31725 0.32712 0.33215 0.33709 0.34420 0.34711 0.35399 0.35782 0.36111 0.36389 0.37317 0.37442 0.37674 0.38108 0.38533 0.39309 0.39945 0.40280 0.40717 0.41100 0.41510 0.42075 0.42831 0.44189 0.44734 0.45597 0.46180 0.48558 0.49779 0.49933 0.50504 0.52732 0.53232 0.54816 0.56252 0.57289 0.58705 0.59859 0.60154 0.60499 0.60922 0.62450 0.63591 0.64711 0.65237 0.67416 0.68405 0.70740 0.71267 0.72699 0.74382 0.75961 0.76902 0.78109 0.82103 0.84120 0.86249 0.87944 0.88759 0.90314 0.92065 0.94027 0.94692 0.95651 0.96205 0.97560 0.99335 1.00413 1.03539 1.03924 1.08141 1.08938 1.11913 1.12328 1.15177 1.16550 1.17759 1.22497 1.23633 1.25473 1.26251 1.31230 1.36708 1.43595 1.44947 1.48845 1.66027 5.86896 5.90189 5.90388 8.81009 22.23768 22.38149 22.46452 22.51147 22.53034 22.55970 22.56899 22.59918 22.60802 22.64712 22.66235 22.67316 22.69366 22.71884 22.75659 22.75987 22.78294 41.53826 217.71335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.056989 -0.204260 0.189666 0.242010 0.384611 -0.037740 -0.391728 -0.365360 -0.446585 0.313909 -0.437493 -0.242802 -0.250358 -0.244946 -0.308828 -0.374566 -0.104465 -0.212690 -0.232904 0.267501 0.256139 0.243697 0.240776 0.235641 0.232425 0.232718 0.291320 0.280832 0.239491 0.260978 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C C C C C C C C C C -0.056989 -0.204260 0.189666 0.242010 0.384611 -0.037740 -0.124226 -0.109221 -0.202888 0.313909 -0.196718 -0.007161 -0.017933 -0.012228 -0.017508 -0.093735 -0.104465 0.026801 0.028074 0.00000 1.83911611e-01 -7.61166949e-01 -1.18508062e-01 2.34189258e+02 -8.24332351e+00 2.11385463e+02 3.52144181e+01 1.04752207e+01 1.46612402e+02 -8.3838 -0.0014 -0.0012 0.0006 3.2332 14.2420 30.8969 38.3203 45.4811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8409 38.2148 45.3910 104.3171 125.6326 168.5110 191.3852 192.7715 203.0024 267.3815 301.3187 332.0815 369.7984 392.3305 417.2395 429.2194 469.3144 472.3984 488.5444 512.8851 523.6553 582.4018 629.3040 644.9283 659.3518 678.8648 725.1972 745.1118 755.1210 786.1284 788.8788 807.3714 821.3339 826.8797 880.5312 904.2138 916.7393 929.7617 935.6109 965.8096 984.2218 989.5301 993.3785 995.9733 1018.3292 1037.4939 1071.7145 1079.4746 1097.8518 1148.9555 1165.4288 1175.2698 1179.8032 1206.5550 1236.7280 1257.4309 1280.5163 1300.4317 1368.1803 1379.6079 1401.2334 1407.6935 1412.3775 1438.7237 1451.8781 1459.2421 1515.6469 1535.6128 1571.4754 1584.5132 1592.0584 1600.9896 1629.5439 3123.9248 3127.0584 3137.6402 3145.0030 3147.0497 3155.2382 3165.0485 3165.7836 3169.1781 3169.9225 3176.8313 6.5711 6.2367 6.5673 5.9159 7.2141 4.5405 5.3168 4.6839 4.7397 5.5395 5.8515 7.8392 7.0157 4.8120 4.2709 3.2488 3.6175 4.7152 3.9985 6.5026 6.6115 4.1260 4.9079 5.1846 6.2026 2.7977 2.9235 1.9006 2.6972 2.0170 4.0398 1.7091 2.1730 2.6920 1.7700 1.5192 3.5313 1.3953 1.5547 1.4034 5.6683 1.3746 1.3696 1.3634 3.9468 2.5486 2.1810 2.0514 1.6508 1.5512 1.4316 1.0886 1.1292 1.6858 1.8956 1.8441 1.5022 1.9460 2.6390 9.5923 2.5802 2.8916 6.2817 2.4925 2.3535 2.4373 3.7873 9.9420 6.7463 7.4008 5.4056 6.8854 6.4643 1.0873 1.0873 1.0888 1.0874 1.0913 1.0945 1.0928 1.0986 1.0980 1.0942 1.0989 0.0037 0.0054 0.0080 0.0379 0.0671 0.0760 0.1147 0.1026 0.1151 0.2333 0.3130 0.5093 0.5653 0.4364 0.4381 0.3526 0.4694 0.6200 0.5623 1.0078 1.0682 0.8246 1.1452 1.2705 1.5888 0.7597 0.9059 0.6217 0.9061 0.7344 1.4813 0.6564 0.8637 1.0844 0.8086 0.7318 1.7486 0.7107 0.8018 0.7713 3.2351 0.7930 0.7963 0.7968 2.4114 1.6163 1.4759 1.4084 1.1723 1.2065 1.1456 0.8859 0.9261 1.4459 1.7082 1.7180 1.4513 1.9389 2.9105 10.7569 2.9849 3.3761 7.3830 3.0397 2.9230 3.0578 5.1259 13.8130 9.8158 10.9477 8.0725 10.3982 10.1135 6.2517 6.2646 6.3156 6.3368 6.3682 6.4200 6.4499 6.4872 6.4973 6.4783 6.5342 0.1441 3.0634 0.5916 3.3817 0.7771 1.6530 1.8675 1.0425 2.3327 0.1951 0.8685 6.0264 1.2734 1.7404 7.0168 2.4331 0.5577 0.1741 23.4704 2.0918 2.7360 8.3812 8.0770 4.5040 6.6382 13.2616 41.0493 22.1906 14.5970 84.2474 11.3188 27.6679 25.5481 24.6077 5.7339 17.4596 22.7208 0.9133 9.2169 4.5001 4.1054 1.4130 1.6704 1.1292 9.7874 14.7772 22.5624 2.1482 5.2896 9.8668 19.4324 6.7529 3.3424 39.6338 5.1579 158.6872 23.8562 121.5634 5.6168 2.5996 4.3990 14.9854 2.1165 1.2161 7.4925 13.8572 17.3881 193.4975 12.8412 14.3334 2.5046 7.4815 0.6122 0.9809 4.4746 7.0306 6.9012 10.7070 28.9981 2.3109 24.0030 12.2010 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