Gaussian 09 GINC-KIMIK2035 CBGUSER 000287079 EM64L-G09RevD.01 15-Apr-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 283.62469999999985 0 1 AuxInfo=1/0/N:18,14,17,10,16,13,11,12,15,1,8,9,4,5,6,7,3,2/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1,15.1,16.1,17.1,18.3/rA:27ClS3O1OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;;;s6s7;s2;s8s10;s2;s1s12;s12;s4s5s11;s9;s13s16;s14s16;s10;s10;s11;s14;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23501.inp" -scrdir="/scratch/" chk=000287079.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 000287079 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 35 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 4 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 14 14 16 16 17 18 13 3 10 12 15 27 15 9 9 11 23 24 16 11 19 20 15 21 13 14 17 18 22 17 18 25 26 1.726 1.4854 1.8361 1.8124 1.3742 0.9983 1.2058 1.2184 1.2188 1.4763 1.0159 1.0192 1.4879 1.5236 1.1098 1.1044 1.54 1.1379 1.3924 1.3974 1.4 1.3969 1.1022 1.3999 1.4022 1.0976 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 15 11 11 23 6 6 7 2 2 2 11 11 19 8 8 8 10 10 15 2 2 13 1 1 12 12 12 18 4 4 5 9 9 17 13 13 16 14 14 16 2 2 2 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 12 12 27 23 24 24 7 16 16 11 19 20 19 20 20 10 15 21 15 21 21 13 14 14 12 17 17 18 22 22 5 11 11 17 18 18 16 25 25 16 26 26 105.8107 105.2595 96.543 113.1905 112.2061 111.382 107.7642 125.2933 117.3575 117.3492 107.9542 112.2172 108.9986 109.2651 112.6254 105.8412 110.3126 111.7062 107.7398 111.0416 109.3453 106.5464 123.9628 116.2259 119.6154 122.0841 116.6868 121.2289 120.5695 119.594 119.8365 120.6202 110.8436 128.535 119.0384 119.3843 121.5774 118.1904 121.4247 120.3849 118.8182 121.0753 120.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 12 12 12 3 3 10 10 27 27 23 23 23 24 24 24 6 6 7 7 2 2 2 19 19 19 20 20 20 8 8 10 10 21 21 2 2 14 14 2 2 13 13 1 1 12 12 12 12 22 22 9 9 18 18 9 9 17 17 2 2 2 2 2 2 2 2 2 2 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 10 10 10 10 10 10 12 12 12 12 15 15 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 11 19 20 11 19 20 13 14 13 14 5 11 10 15 21 10 15 21 17 18 17 18 8 15 21 8 15 21 8 15 21 4 5 4 5 4 5 1 17 1 17 18 22 18 22 16 25 16 25 16 26 16 26 13 25 13 25 14 26 14 26 54.3215 -66.1423 176.9549 162.2489 41.7851 -75.1177 -177.484 -2.6043 74.1215 -110.9989 3.6968 -175.9257 -60.9751 63.0408 179.7317 178.1121 -57.8719 58.819 179.9263 -0.0848 -0.1039 179.8851 -172.4704 63.131 -54.1566 -50.1734 -174.572 68.1403 67.1455 -57.253 -174.5407 -157.6573 22.758 -34.0522 146.3631 84.9309 -94.6538 -5.3984 174.7667 179.8855 0.0506 -175.253 4.6798 -0.1374 179.7954 -179.8069 0.1984 0.0366 -179.9581 0.1338 -179.8746 -179.7988 0.1928 179.9494 -0.0558 -0.0394 179.9554 179.9665 -0.0252 -0.0448 179.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 9045 NPrTT= 45553 LenC2= 7601 LenP2D= 23998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.65D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00280 0.00370 0.00529 0.00845 0.01284 0.01647 0.01681 0.02020 0.02078 0.02089 0.02101 0.02123 0.02173 0.02214 0.02363 0.02622 0.03522 0.03973 0.04577 0.05207 0.05933 0.06798 0.08126 0.08862 0.09735 0.11431 0.12350 0.15566 0.15896 0.15965 0.15997 0.16264 0.16534 0.17511 0.17839 0.20154 0.20811 0.22615 0.23270 0.23905 0.24686 0.24951 0.25001 0.25005 0.25205 0.25999 0.26477 0.27021 0.29737 0.30043 0.30981 0.31821 0.32686 0.33031 0.33473 0.33891 0.34049 0.34149 0.36757 0.37761 0.41629 0.41926 0.44126 0.44907 0.45332 0.45963 0.46075 0.46583 0.47564 0.48270 0.51038 0.84934 0.96006 0.99674 RFO step: Lambda=-3.29685017D-07. 1 2 3 0.00177134 0.00000222 0.00000000 0.00000208 0.00000062 0.00000062 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.44911 3.16565 3.76279 3.60479 2.64671 1.88128 2.35979 2.43789 2.43916 2.75794 1.93814 1.93299 2.80917 2.89533 2.07683 2.08057 2.91115 2.11799 2.65177 2.65573 2.65306 2.65835 2.07505 2.66901 2.66984 2.06499 2.06460 1.78167 1.78460 1.74260 1.91631 1.99131 1.99219 1.94979 2.17009 2.05497 2.05813 1.86153 1.84586 1.78911 1.99632 1.98385 1.96528 1.94861 1.97858 1.89406 1.91664 1.84002 1.87921 2.14777 2.02315 2.10854 2.09475 2.07639 2.11205 2.08905 2.04897 2.14516 2.14116 1.94913 2.19288 2.06204 2.07898 2.14215 2.04742 2.13711 2.09865 2.06685 2.13029 2.08604 -0.43066 -2.56260 1.65861 1.40044 -0.73150 -2.79348 3.13452 -0.09919 1.30581 -1.92790 0.02354 -3.11456 -1.46472 0.71105 2.79790 2.54717 -1.56025 0.52660 3.13748 0.00089 -0.00587 3.14072 -1.46415 2.60908 0.58921 0.56992 -1.64004 2.62328 2.86065 0.65069 -1.36918 3.11239 -0.02558 -0.97784 2.16737 1.01707 -2.12090 -0.07068 3.07325 -3.11579 0.02814 -3.07291 0.07248 -0.02120 3.12419 3.12878 -0.00894 -0.01513 3.13034 0.00212 -3.13771 3.13970 -0.00013 -3.14062 -0.00281 -0.00422 3.13359 -3.13618 0.00370 0.01066 -3.13265 -0.00004 -0.00003 -0.00011 0.00007 -0.00012 -0.00001 0.00012 -0.00008 -0.00008 0.00022 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00008 0.00007 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00004 -0.00007 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -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 -0.00012 -0.00029 -0.00056 -0.00007 -0.00025 -0.00002 0.00008 -0.00009 -0.00009 0.00025 -0.00005 -0.00006 0.00013 -0.00011 0.00001 -0.00007 -0.00014 0.00025 -0.00003 0.00003 0.00000 -0.00002 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00025 -0.00008 0.00016 0.00028 0.00036 0.00014 -0.00006 0.00009 -0.00006 -0.00003 0.00019 -0.00018 0.00029 0.00029 -0.00020 -0.00036 0.00012 -0.00006 -0.00005 0.00012 -0.00005 -0.00010 0.00012 -0.00017 0.00000 0.00013 -0.00004 -0.00009 0.00006 0.00014 -0.00020 -0.00004 -0.00012 0.00015 0.00002 0.00006 -0.00008 0.00012 -0.00013 0.00000 -0.00002 -0.00003 0.00005 -0.00104 -0.00139 -0.00105 -0.00103 -0.00138 -0.00103 0.00027 -0.00027 -0.00002 -0.00056 -0.00037 -0.00053 -0.00146 -0.00125 -0.00145 -0.00186 -0.00165 -0.00185 -0.00003 -0.00016 0.00009 -0.00004 -0.00033 -0.00044 -0.00035 -0.00027 -0.00037 -0.00029 -0.00069 -0.00079 -0.00071 -0.00141 -0.00158 -0.00120 -0.00137 -0.00124 -0.00141 -0.00037 -0.00018 0.00020 0.00039 0.00030 0.00057 -0.00022 0.00005 -0.00005 -0.00016 -0.00023 -0.00035 -0.00010 -0.00006 -0.00038 -0.00034 -0.00022 -0.00011 -0.00009 0.00003 0.00039 0.00035 0.00025 0.00021 -0.00008 0.00013 -0.00081 0.00045 -0.00015 -0.00003 0.00010 -0.00006 -0.00006 0.00032 0.00005 0.00007 0.00003 0.00012 -0.00002 0.00005 -0.00022 -0.00011 -0.00008 -0.00003 0.00003 0.00000 -0.00003 -0.00010 -0.00001 0.00004 0.00002 -0.00017 -0.00016 0.00024 0.00023 -0.00049 -0.00025 -0.00004 0.00010 -0.00007 -0.00004 0.00020 0.00020 -0.00017 -0.00008 -0.00004 -0.00008 -0.00007 -0.00018 0.00008 0.00016 -0.00020 0.00021 0.00017 -0.00025 0.00006 0.00008 -0.00002 -0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00011 -0.00009 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00024 0.00012 0.00020 0.00010 -0.00002 0.00006 -0.00081 -0.00107 -0.00065 -0.00092 0.00000 0.00013 -0.00307 -0.00304 -0.00284 -0.00231 -0.00228 -0.00207 -0.00028 0.00009 -0.00044 -0.00007 0.00035 0.00051 0.00030 0.00069 0.00085 0.00063 0.00046 0.00061 0.00040 0.00004 0.00017 -0.00005 0.00007 -0.00009 0.00003 0.00004 -0.00017 0.00033 0.00012 0.00011 -0.00009 -0.00014 -0.00034 -0.00027 -0.00013 -0.00006 0.00008 0.00009 -0.00021 0.00031 0.00001 0.00040 0.00027 0.00002 -0.00012 -0.00042 -0.00013 -0.00003 0.00026 -0.00020 -0.00017 -0.00138 0.00038 -0.00041 -0.00005 0.00018 -0.00015 -0.00015 0.00057 0.00000 0.00001 0.00016 0.00001 -0.00001 -0.00002 -0.00037 0.00014 -0.00011 0.00001 0.00003 -0.00003 0.00001 -0.00006 0.00001 0.00003 0.00002 0.00007 -0.00024 0.00041 0.00051 -0.00012 -0.00011 -0.00009 0.00020 -0.00013 -0.00007 0.00040 0.00002 0.00012 0.00021 -0.00024 -0.00043 0.00005 -0.00024 0.00004 0.00028 -0.00025 0.00011 0.00029 -0.00042 0.00006 0.00021 -0.00006 -0.00015 0.00004 0.00015 -0.00019 -0.00006 -0.00001 0.00007 0.00000 0.00005 -0.00004 0.00013 -0.00013 0.00000 -0.00006 -0.00002 0.00008 -0.00080 -0.00127 -0.00085 -0.00093 -0.00139 -0.00097 -0.00054 -0.00135 -0.00067 -0.00148 -0.00037 -0.00041 -0.00453 -0.00429 -0.00428 -0.00417 -0.00393 -0.00392 -0.00032 -0.00008 -0.00035 -0.00011 0.00002 0.00008 -0.00005 0.00042 0.00048 0.00035 -0.00024 -0.00018 -0.00031 -0.00136 -0.00141 -0.00125 -0.00129 -0.00134 -0.00138 -0.00033 -0.00036 0.00053 0.00051 0.00042 0.00048 -0.00036 -0.00029 -0.00031 -0.00030 -0.00029 -0.00027 0.00000 -0.00026 -0.00007 -0.00033 0.00018 0.00016 -0.00007 -0.00009 -0.00004 0.00022 0.00022 0.00047 3.44891 3.16548 3.76142 3.60517 2.64631 1.88123 2.35997 2.43773 2.43901 2.75851 1.93813 1.93300 2.80933 2.89534 2.07682 2.08056 2.91078 2.11813 2.65166 2.65574 2.65309 2.65833 2.07505 2.66895 2.66985 2.06502 2.06462 1.78175 1.78436 1.74301 1.91682 1.99119 1.99207 1.94970 2.17028 2.05484 2.05806 1.86192 1.84588 1.78923 1.99653 1.98361 1.96485 1.94866 1.97834 1.89410 1.91693 1.83977 1.87932 2.14806 2.02272 2.10861 2.09496 2.07633 2.11190 2.08908 2.04913 2.14497 2.14111 1.94912 2.19295 2.06204 2.07903 2.14211 2.04755 2.13698 2.09865 2.06680 2.13026 2.08613 -0.43147 -2.56387 1.65776 1.39951 -0.73289 -2.79445 3.13398 -0.10054 1.30513 -1.92938 0.02317 -3.11497 -1.46925 0.70676 2.79362 2.54300 -1.56418 0.52268 3.13717 0.00081 -0.00622 3.14061 -1.46413 2.60916 0.58916 0.57034 -1.63956 2.62363 2.86041 0.65051 -1.36949 3.11103 -0.02699 -0.97909 2.16608 1.01574 -2.12228 -0.07101 3.07290 -3.11525 0.02865 -3.07249 0.07296 -0.02156 3.12390 3.12846 -0.00924 -0.01542 3.13006 0.00212 -3.13797 3.13963 -0.00046 -3.14044 -0.00265 -0.00429 3.13350 -3.13621 0.00392 0.01087 -3.13218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000034 0.006149 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.922482e-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 1 2 2 2 4 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 14 14 16 16 17 18 13 3 10 12 15 27 15 9 9 11 23 24 16 11 19 20 15 21 13 14 17 18 22 17 18 25 26 1.8252 1.6752 1.9912 1.9076 1.4006 0.9955 1.2487 1.2901 1.2907 1.4594 1.0256 1.0229 1.4865 1.5321 1.099 1.101 1.5405 1.1208 1.4033 1.4054 1.4039 1.4067 1.0981 1.4124 1.4128 1.0927 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 10 15 11 11 23 6 6 7 2 2 2 11 11 19 8 8 8 10 10 15 2 2 13 1 1 12 12 12 18 4 4 5 9 9 17 13 13 16 14 14 16 2 2 2 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 12 12 27 23 24 24 7 16 16 11 19 20 19 20 20 10 15 21 15 21 21 13 14 14 12 17 17 18 22 22 5 11 11 17 18 18 16 25 25 16 26 26 102.0823 102.2503 99.8436 109.7964 114.0937 114.1439 111.7149 124.3367 117.7409 117.9223 106.6576 105.7603 102.5084 114.3808 113.6661 112.6023 111.6472 113.364 108.5219 109.8155 105.4252 107.6708 123.0581 115.9178 120.8107 120.0201 118.9684 121.0113 119.6935 117.3975 122.9086 122.6796 111.677 125.643 118.1462 119.1167 122.7364 117.3083 122.4476 120.2437 118.422 122.0564 119.5216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 3 12 12 12 3 3 10 10 27 27 23 23 23 24 24 24 6 6 7 7 2 2 2 19 19 19 20 20 20 8 8 10 10 21 21 2 2 14 14 2 2 13 13 1 1 12 12 12 12 22 22 9 9 18 18 9 9 17 2 2 2 2 2 2 2 2 2 2 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 10 10 10 10 10 10 12 12 12 12 15 15 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 11 19 20 11 19 20 13 14 13 14 5 11 10 15 21 10 15 21 17 18 17 18 8 15 21 8 15 21 8 15 21 4 5 4 5 4 5 1 17 1 17 18 22 18 22 16 25 16 25 16 26 16 26 13 25 13 25 14 26 14 -24.6752 -146.8264 95.0311 80.2391 -41.9121 -160.0546 179.5949 -5.6831 74.8173 -110.4608 1.3487 -178.451 -83.9222 40.7403 160.3078 145.942 -89.3955 30.172 179.7645 0.051 -0.3363 179.9501 -83.8894 149.4893 33.7593 32.654 -93.9673 150.3027 163.9032 37.2819 -78.4481 178.3269 -1.4656 -56.0261 124.1814 58.2739 -121.5186 -4.0495 176.0845 -178.5214 1.6125 -176.0645 4.1531 -1.2148 179.0029 179.2657 -0.5122 -0.8669 179.3552 0.1217 -179.7773 179.8916 -0.0075 -179.9442 -0.1612 -0.2417 179.5413 -179.6896 0.212 0.6107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.62469999999985 AuxInfo=1/0/N:18,14,17,10,16,13,11,12,15,1,8,9,4,5,6,7,3,2/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1,15.1,16.1,17.1,18.3/rA:27ClS3O1OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;;;s6s7;s2;s8s10;s2;s1s12;s12;s4s5s11;s9;s13s16;s14s16;s10;s10;s11;s14;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.324868 0.000000 4.751041 1.485357 0.000000 4.392274 2.498728 3.173036 0.000000 5.989803 4.330663 4.716617 2.242781 0.000000 6.230404 6.706563 6.951313 9.133717 10.857738 0.000000 5.194630 6.743568 7.424183 8.915963 10.633287 2.164704 0.000000 5.604777 4.066155 4.341191 3.663202 2.904192 9.450560 9.379101 0.000000 5.150636 6.077707 6.564859 8.403851 10.138623 1.218360 1.218849 8.831716 0.000000 3.465925 1.836123 2.657780 2.698312 3.633261 7.346164 7.211642 2.462225 6.654310 0.000000 4.816834 2.723528 3.012285 2.401186 2.477689 8.723820 8.713601 1.476277 8.106011 1.523645 0.000000 2.733278 1.812435 2.628362 4.187681 5.963385 4.951589 4.950857 5.135038 4.271552 2.722990 4.077531 0.000000 1.726011 2.836054 3.947310 4.800024 6.550318 4.717735 4.129086 5.751572 3.764827 3.368342 4.853904 1.392363 0.000000 4.020653 2.734218 2.827239 5.232762 6.943998 4.134598 4.725104 5.876147 3.771495 3.674631 4.870107 1.397364 2.411280 0.000000 5.032302 3.135381 3.590379 1.374155 1.205771 9.666968 9.499848 2.496495 8.967453 2.525442 1.539959 4.770005 5.423931 5.739286 0.000000 3.968934 4.590588 5.132934 6.927571 8.673745 2.316151 2.316453 7.475028 1.487949 5.224804 6.668625 2.783603 2.402456 2.409543 7.495954 0.000000 2.666420 4.132658 5.050754 6.196856 7.930650 3.571615 2.731094 6.927779 2.489188 4.627298 6.135801 2.433132 1.400044 2.808826 6.803512 1.399950 0.000000 4.521024 4.055655 4.213866 6.537323 8.258338 2.739421 3.577105 7.027305 2.495534 4.851425 6.142840 2.426812 2.795885 1.396894 7.055678 1.402220 2.445806 0.000000 3.838978 2.478722 2.998062 3.784710 4.522844 6.822132 6.818552 2.632002 6.211412 1.109815 2.160790 2.757140 3.409614 3.414639 3.482581 4.863184 4.447780 4.444688 0.000000 2.791992 2.431329 3.588229 2.879903 3.754133 7.522766 7.064274 2.813563 6.686654 1.104407 2.199071 3.022803 3.198527 4.202091 2.788727 5.308623 4.452742 5.224679 1.766510 0.000000 5.541020 2.844553 2.532990 2.850968 3.014253 8.732222 8.995271 2.120836 8.254689 2.182891 1.137915 4.247364 5.275289 4.753192 2.159729 6.822493 6.503677 6.075654 2.559482 3.127111 0.000000 4.898084 2.824522 2.323040 5.224048 6.832237 4.812465 5.701533 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31.45148 41.42799 41.45721 41.50734 41.51713 41.58372 191.75338 217.77774 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74490 -88.21578 -18.83420 -18.81013 -18.80997 -18.79297 -18.73986 -14.23486 -14.00474 -10.05767 -10.00398 -9.98739 -9.98287 -9.96241 -9.95764 -9.95047 -9.94848 -9.94738 -9.22605 -7.81946 -7.05134 -7.03793 -7.03736 -5.84004 -5.83759 -5.82963 -1.18651 -1.06349 -1.01706 -1.00003 -0.97662 -0.87411 -0.84873 -0.82256 -0.77316 -0.74638 -0.71236 -0.69419 -0.65093 -0.60797 -0.59556 -0.56936 -0.54928 -0.51618 -0.51583 -0.49600 -0.49207 -0.48113 -0.46971 -0.45166 -0.44290 -0.44167 -0.43889 -0.42833 -0.42416 -0.41046 -0.39787 -0.39230 -0.38758 -0.37300 -0.35695 -0.35372 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22403 0.97463 1.00940 1.09022 0.92768 1.79849 1.78799 1.80231 0.22703 0.22793 0.22732 0.87584 0.74228 0.91814 0.83195 0.62394 0.94971 0.74116 1.22715 0.98010 1.00300 1.14813 0.74218 1.79444 1.80002 1.79985 0.21034 0.20880 0.20970 0.66653 0.73764 0.73358 0.38467 0.18242 0.53817 1.13255 0.85913 0.95471 1.04800 1.20603 0.92992 1.25693 0.48186 0.27999 0.52352 1.13231 0.85943 0.94917 0.87402 1.21243 1.22032 1.03903 0.42164 0.47111 0.25214 1.13247 0.85920 0.97658 0.82380 1.08051 1.06583 1.26137 0.19929 0.36103 0.42985 1.13260 0.85892 0.98331 0.90609 1.25604 1.03835 1.05408 0.35918 0.23212 0.35318 1.13260 0.85893 0.98283 0.90557 1.30377 1.00143 1.04443 0.38893 0.21111 0.34819 1.15936 0.83105 0.84213 0.78139 1.04861 1.03751 0.98324 0.30556 0.24236 0.29751 1.15949 0.83052 0.90158 0.55660 1.03021 0.96816 0.98556 0.19334 0.05052 0.28782 1.17425 0.81404 0.71878 0.76395 0.87833 0.95379 0.85585 0.13381 0.27387 0.15324 1.17432 0.81413 0.72614 0.58891 0.85320 0.94349 0.80735 0.02067 0.20916 0.06869 1.17432 0.81378 0.73908 0.58296 0.90473 0.92488 0.79808 -0.00680 0.00058 0.21418 1.17432 0.81385 0.74099 0.68960 0.91264 0.84471 0.85141 -0.05350 -0.07689 0.23837 1.17436 0.81403 0.75242 0.55071 0.91732 0.95375 0.75393 -0.10377 0.14861 0.20901 1.17464 0.81390 0.81354 0.21226 0.87234 0.76164 0.81879 0.08409 0.14549 0.11800 1.17438 0.81394 0.77095 0.35938 0.78510 0.95828 0.83988 -0.03646 -0.26946 0.21537 1.17434 0.81398 0.75209 0.55071 0.90566 0.95572 0.76935 0.07824 0.16590 0.19618 1.17436 0.81403 0.75495 0.55800 0.93324 0.94039 0.75023 0.12048 0.12331 0.20708 0.49863 0.17251 0.50338 0.22817 0.49161 0.20102 0.49995 0.19174 0.50761 0.22828 0.50268 0.20124 0.50054 0.19060 0.50461 0.20215 0.46265 0.14180 -3.6712 -2.1907 0.0252 4.2753 -144.6007 -120.1347 -115.3324 6.4338 -2.6684 2.3898 -17.9114 6.5546 11.3569 6.4338 -2.6684 2.3898 -84.5860 10.9220 -4.4217 17.5936 9.1693 -15.1819 -1.9709 -13.3669 8.1532 -8.0811 -8551.8914 -1061.3526 -575.3023 -74.0949 -71.1015 77.8792 21.3684 105.1239 -0.7287 -1361.9033 -1087.7949 -287.2936 49.2366 -0.1294 74.8172 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 0 283.62469999999985 AuxInfo=1/0/N:18,14,17,10,16,13,11,12,15,1,8,9,4,5,6,7,3,2/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1,15.1,16.1,17.1,18.3/rA:27ClS3O1OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;;;s6s7;s2;s8s10;s2;s1s12;s12;s4s5s11;s9;s13s16;s14s16;s10;s10;s11;s14;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.358897 0.000000 4.957070 1.675187 0.000000 6.435299 4.373723 4.298804 0.000000 6.713858 5.265983 5.220430 2.325873 0.000000 6.422762 6.846445 7.064045 9.989816 9.265659 0.000000 5.335732 6.879400 7.608447 10.111953 9.428767 2.282282 0.000000 4.852940 3.450313 3.498971 3.731860 2.865613 6.465513 6.763568 0.000000 5.273850 6.165059 6.668888 9.422825 8.780732 1.290074 1.290749 6.000350 0.000000 3.633892 1.991184 2.857877 2.883936 3.538614 7.630279 7.480240 2.475309 6.886360 0.000000 4.858999 2.839243 2.863941 2.434899 2.484868 7.558235 7.771709 1.459440 7.022822 1.532143 0.000000 2.804144 1.907574 2.793058 5.660225 5.842186 4.997420 4.995506 3.294216 4.261953 2.983684 3.514240 0.000000 1.825192 2.920328 4.133443 6.467570 6.483267 4.783536 4.161874 4.026041 3.761585 3.620002 4.391198 1.403257 0.000000 4.121498 2.820871 2.904858 6.238121 6.204807 4.181811 4.803494 3.443411 3.781881 3.920811 3.950316 1.405351 2.442199 0.000000 5.978128 4.170689 4.129059 1.400581 1.248748 8.936752 9.098851 2.507260 8.407578 2.514136 1.540512 5.019581 5.779034 5.479110 0.000000 4.092916 4.678937 5.248068 8.056167 7.618237 2.378960 2.381778 4.809586 1.486548 5.466620 5.685284 2.775429 2.405258 2.422166 7.122585 0.000000 2.790073 4.227671 5.221947 7.650101 7.360270 3.644053 2.759226 4.745046 2.487060 4.874835 5.429521 2.443395 1.403939 2.846605 6.810460 1.412378 0.000000 4.646176 4.152136 4.293999 7.455421 7.114901 2.776048 3.655025 4.252939 2.499955 5.103596 5.073308 2.431573 2.821114 1.406739 6.555303 1.412818 2.479724 0.000000 2.901883 2.522180 3.697809 3.658579 3.859564 7.300195 6.868488 2.631945 6.432334 1.099010 2.223840 2.921461 3.124081 4.020888 3.097332 5.082067 4.301711 4.998971 0.000000 4.139476 2.475200 3.287142 2.464627 3.762103 8.675139 8.459975 3.434820 7.904693 1.100992 2.216729 3.875271 4.464925 4.866684 2.650135 6.467365 5.790357 6.108949 1.830326 0.000000 5.372139 2.672878 2.074524 2.668955 3.179179 7.630167 8.096376 2.103657 7.218505 2.125354 1.120792 3.578466 4.717846 3.774043 2.162766 5.855072 5.768394 5.012093 3.043768 2.628820 0.000000 4.947983 2.844176 2.284152 5.921078 6.030445 4.890101 5.803317 3.449459 4.699663 4.000807 3.772943 2.144989 3.415585 1.098067 5.251581 3.441560 3.943194 2.205251 4.376583 4.859613 3.303362 0.000000 5.017667 4.218963 4.475479 3.997804 2.627244 6.733651 6.831422 1.025619 6.208025 2.931227 2.098562 3.936509 4.375578 4.192955 2.658102 5.139723 4.971845 4.809650 2.779448 3.823918 2.978445 4.355810 0.000000 5.661782 3.977339 3.619106 4.216469 3.232987 6.291471 6.925016 1.022894 6.030157 3.327184 2.097025 3.713812 4.591994 3.464513 3.006204 4.938064 5.156403 4.166050 3.612804 4.243326 2.296888 3.260850 1.695439 0.000000 2.952364 5.112953 6.239009 8.405162 8.044210 3.970185 2.417505 5.568498 2.689140 5.612273 6.267204 3.446187 2.193483 3.939077 7.562541 2.177988 1.092746 3.461584 4.889496 6.471454 6.710921 5.035900 5.645262 6.045320 0.000000 5.738209 5.010871 4.851860 8.101791 7.654804 2.432594 3.977958 4.827794 2.697055 5.965361 5.728179 3.435958 3.913152 2.191804 7.164590 2.170456 3.456163 1.092539 5.944762 6.973815 5.554126 2.583191 5.398221 4.519196 4.343219 0.000000 7.275027 5.362825 5.264525 0.995531 2.414819 10.849599 10.957538 4.470925 10.291310 3.803084 3.305887 6.622031 7.382171 7.186316 1.974123 8.954355 8.539820 8.370616 4.469127 3.329673 3.576427 6.861046 4.589675 4.907322 9.259011 8.993145 0.000000 0.5605615 0.1734906 0.1609905 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= 202 203 203 203 203 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 45553 LenC2= 7659 LenP2D= 24200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 202 203 203 203 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1690.08156924823 -1689.14181891105 0.939750337186 -1687.52001206619 1.621806844856 -1690.35834595277 -2.838333886581 -1690.63739941014 -0.279053457361 -1690.56591054826 0.071488861876 -1690.66749369783 -0.101583149567 -1690.70950717651 -0.042013478684 -1690.71048560238 -0.000978425875 -1690.71087585956 -0.000390257177 -1690.71088098863 -0.000005129072 -1690.71088298629 -0.000001997651 -1690.71086834477 0.000014641514 -1690.71086843550 -0.000000090728 -1690.71086830239 0.000000133114 -1690.71086858845 -0.000000286060 -1690.71086872930 -0.000000140851 -1690.71086873642 -0.000000007121 -1690.71086873695 -0.000000000529 -1690.71086873703 -0.000000000087 -1690.71086873701 0.000000000019 -1690.71086874 21 1.686559839699e+03 -7.187174547747e+03 2.210581917835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44437756e+00 -8.61889847e-01 9.92532563e-03 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 17 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.026850860 -0.038368666 -0.000858294 0.021762482 -0.148694385 -0.019211977 -0.023458203 0.162308434 -0.021404105 0.003938321 -0.008158343 -0.023190640 -0.065055296 -0.011128445 0.016402029 0.047860991 0.084187951 -0.001497268 0.036820376 -0.088941836 0.015124767 0.004285692 0.005239437 -0.006152179 -0.071836611 0.003261460 -0.011598666 -0.004886570 -0.008707041 0.039874198 -0.012826448 0.012869232 0.005887145 0.023687271 0.003411767 0.010787183 0.024845405 0.018978119 0.000538527 0.000400348 0.014521484 -0.001409117 0.039960677 0.012088521 -0.003752224 -0.006543739 0.002440260 -0.001505203 0.006799060 -0.006088543 0.001642930 0.008186412 0.008891002 0.000417509 -0.001322998 0.004407897 -0.007646176 -0.002066661 -0.000069918 -0.004847558 0.002812358 -0.015575068 0.002856073 -0.002117743 -0.004950413 -0.000256302 0.003164921 -0.011149670 0.004295423 -0.006218367 0.007540438 0.001540269 -0.000830268 0.002825496 -0.000192467 -0.000123787 -0.002591362 0.000414600 -0.000386762 0.001452192 0.003741524 0.162308434 0.033084498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1690.78160841694 -1690.78166849091 -0.000060073971 -1690.78166695228 0.000001538630 -1690.78166887750 -0.000001925218 -1690.78166888548 -0.000000007988 -1690.78166900493 -0.000000119446 -1690.78166904057 -0.000000035641 -1690.78166904126 -0.000000000692 -1690.78166904132 -0.000000000057 -1690.78166904137 -0.000000000049 -1690.78166904141 -0.000000000039 -1690.78166904 11 1.684786425121e+03 -7.116468453881e+03 2.176647605308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.743834 -88.217087 -18.831321 -18.815601 -18.815355 -18.789286 -18.761972 -14.226484 -14.001441 -10.056488 -10.014092 -9.999375 -9.984198 -9.975228 -9.966320 -9.959774 -9.958313 -9.954669 -9.222686 -7.813416 -7.048500 -7.034647 -7.034409 -5.834080 -5.832101 -5.826084 -1.125122 -1.037523 -0.970135 -0.958794 -0.913331 -0.858301 -0.839234 -0.812176 -0.764755 -0.731578 -0.718427 -0.691737 -0.650721 -0.606172 -0.599297 -0.560948 -0.551430 -0.514010 -0.497795 -0.483999 -0.482431 -0.474234 -0.459646 -0.447319 -0.445366 -0.439399 -0.428421 -0.422679 -0.420881 -0.402627 -0.395012 -0.384098 -0.372634 -0.363589 -0.360788 -0.340828 -0.339684 -0.328395 -0.308845 -0.297236 -0.284454 -0.280309 -0.271411 -0.264239 -0.255504 -0.253321 -0.239529 -0.221518 -0.211085 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1.551552 1.662559 1.732278 5.059342 5.113585 5.126736 5.850743 5.874800 5.893468 7.479690 8.806992 22.217040 22.361765 22.488007 22.536936 22.540624 22.600192 22.616483 22.657732 22.737871 31.326715 31.456316 41.428151 41.430915 41.434706 41.505940 41.541137 191.739066 217.708469 137.016851 121.096481 29.116213 29.116709 29.116767 29.117151 29.120505 22.046803 22.049188 15.957101 15.955531 15.954792 15.953603 15.958181 15.953466 15.955460 15.954296 15.954159 21.398361 18.399611 20.479315 20.497782 20.497737 17.463032 17.466593 17.475123 2.498668 2.511836 2.818493 2.849895 2.528598 1.857410 1.811092 2.339516 2.022623 1.825482 2.026148 2.041658 2.022492 2.182841 1.625912 1.789422 1.914865 2.033252 1.340563 1.702432 1.652894 1.601382 1.697269 2.153517 1.921211 1.749855 1.570193 1.792447 1.652128 1.376076 1.581517 1.937339 1.695045 1.839104 1.824062 1.815751 1.945621 1.764553 2.397138 2.405964 2.125090 1.690031 2.392413 1.742145 2.428640 2.589215 2.193129 2.230524 1.814948 2.424084 1.612452 2.054865 2.575767 2.222859 2.660114 2.328566 2.859889 1.593161 1.462311 2.959547 1.900929 1.373809 1.426678 1.791081 1.590578 1.967020 1.466222 2.063233 1.882553 2.060406 1.482357 1.866156 1.785679 1.575914 2.142345 1.848320 1.578177 1.723157 1.924153 1.740426 1.722584 1.437586 1.494144 1.818316 1.497630 1.650132 1.874315 1.968913 1.704937 1.923930 1.849234 2.321937 1.778932 1.894264 2.175201 2.045593 2.119109 1.886188 1.769186 1.779706 2.296649 2.333083 2.390421 2.655475 2.101224 2.495741 2.384095 2.670662 2.552792 2.355967 2.524921 2.519213 3.093841 2.484654 2.593932 2.525021 2.716365 2.693978 2.470087 2.539049 2.534183 2.482380 2.877188 2.675014 2.471813 2.416949 2.621821 2.765829 2.635601 2.650014 2.535426 2.804196 2.719006 2.789945 2.685539 2.688265 2.816314 2.797311 2.892081 3.120267 2.893838 2.988331 3.029057 2.965983 3.077594 2.871751 3.244401 2.918490 2.954331 3.472124 2.892987 2.858997 2.864454 3.004651 4.002713 3.277910 3.547561 4.860515 4.835949 4.423982 5.179179 5.368897 13.865866 13.863362 13.851564 16.511508 16.577794 16.503689 29.801337 34.864408 57.406402 57.407837 57.408141 57.406566 57.403680 57.390072 57.389554 57.397886 57.385975 80.066843 80.072709 105.854585 105.853756 105.852061 105.842713 105.838385 495.431778 561.963467 1.684786425121D+03 PT7661.300S 2018-04-15T19:37:25.000+02:00 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 Cl S O O O O O N N C C C C C C C C C H H H H H H H H H 0.017324 0.892106 -0.672625 -0.431616 -0.189934 -0.173889 -0.177774 -0.528731 0.036187 -0.719909 -0.206065 -0.145775 -0.135483 -0.170365 0.185310 0.388619 -0.362157 -0.376064 0.328868 0.268450 0.307370 0.308302 0.264113 0.296077 0.308865 0.293246 0.395551 0.00000 -18.78929 -18.76197 -14.22648 -14.00144 -10.05649 -10.01409 -9.99937 -9.98420 -9.97523 -9.96632 -9.95977 -9.95831 -9.95467 -9.22269 -7.81342 -7.04850 -7.03465 -7.03441 -5.83408 -5.83210 -5.82608 -1.12512 -1.03752 -0.97013 -0.95879 -0.91333 -0.85830 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0.72047 0.72375 0.72627 0.75278 0.76131 0.78844 0.80129 0.81344 0.81569 0.82779 0.83205 0.86593 0.87104 0.89519 0.91007 0.93492 0.94286 0.96179 0.99128 1.02170 1.02768 1.04215 1.06182 1.09049 1.12404 1.14008 1.17983 1.21531 1.24044 1.27238 1.35581 1.38986 1.43951 1.53211 1.54926 1.55155 1.66256 1.73228 5.05934 5.11359 5.12674 5.85074 5.87480 5.89347 7.47969 8.80699 22.21704 22.36177 22.48801 22.53694 22.54062 22.60019 22.61648 22.65773 22.73787 31.32671 31.45632 41.42815 41.43092 41.43471 41.50594 41.54114 191.73907 217.70847 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 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22400 0.97496 1.00977 1.09189 0.93155 1.80103 1.78421 1.80194 0.22734 0.22872 0.22752 0.90209 0.68770 0.91128 0.92398 0.60575 0.94844 0.74120 1.22708 0.98140 1.00287 1.13298 0.82286 1.79351 1.79616 1.79990 0.21083 0.20959 0.21038 0.64435 0.68529 0.72068 0.39724 0.31598 0.62985 1.13285 0.85897 0.97626 1.02313 1.17790 0.83096 1.24719 0.50600 0.30757 0.53647 1.13237 0.85939 0.95366 0.88626 1.01687 1.25530 1.17377 0.23022 0.50219 0.40596 1.13255 0.85914 0.97918 0.84834 1.27052 1.02809 1.07358 0.41600 0.37716 0.23765 1.13277 0.85881 0.99276 0.93034 1.24324 0.92156 1.11842 0.40713 0.20739 0.38371 1.13277 0.85881 0.99246 0.92996 1.15847 1.04313 1.08239 0.36236 0.27358 0.36480 1.15926 0.83122 0.82965 0.76279 1.15399 0.97884 0.95842 0.48729 0.20458 0.20334 1.15966 0.83047 0.89515 0.64469 0.99100 0.94393 0.97363 0.21361 0.05152 0.27377 1.17447 0.81399 0.73038 0.77284 0.85469 0.89519 0.84833 0.25187 0.13666 0.18688 1.17429 0.81414 0.72926 0.57862 0.81636 0.92678 0.87437 0.03972 0.15848 0.05137 1.17446 0.81383 0.74576 0.59918 0.83132 0.92674 0.79819 0.04259 -0.00673 0.14367 1.17444 0.81390 0.73847 0.72398 0.90064 0.78335 0.86442 -0.00964 -0.06653 0.15436 1.17439 0.81403 0.75771 0.54848 0.88158 0.93611 0.79482 0.02370 0.07849 0.14613 1.17472 0.81387 0.81230 0.24405 0.88377 0.70845 0.81825 0.12715 0.17601 0.09097 1.17442 0.81400 0.77146 0.36051 0.79607 0.94827 0.82322 0.01014 -0.25132 0.14136 1.17435 0.81401 0.75471 0.55224 0.87719 0.94107 0.80531 0.12797 0.13739 0.17154 1.17438 0.81405 0.75614 0.56276 0.87045 0.95306 0.79170 0.12627 0.14292 0.18347 0.50448 0.20868 0.50590 0.18760 0.48800 0.17668 0.49923 0.19123 0.49589 0.21334 0.49930 0.20360 0.50050 0.18517 0.50486 0.19951 0.47093 0.14062 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 Cl S O O O O O N N C C C C C C C C C H H H H H H H H H -0.026017 0.677831 -0.597294 -0.415986 -0.222204 -0.196122 -0.198728 -0.569378 0.022580 -0.665284 -0.163395 -0.069024 -0.077388 -0.155437 0.150443 0.411871 -0.355776 -0.375192 0.286837 0.306506 0.335325 0.309538 0.290773 0.297100 0.314335 0.295638 0.388449 0.00000 -1.55178464e+00 -7.13809274e-01 -2.67642634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9442 -1.8143 -0.6803 4.3945 -128.9301 -115.9936 -130.7750 2.9476 -7.8724 3.4621 -3.6972 9.2393 -5.5421 2.9476 -7.8724 3.4621 -170.0701 38.4447 2.2076 4.3900 -32.0662 -87.7448 29.9587 -4.3967 6.7629 -19.2716 -5752.0031 -1196.4997 -1183.9134 -40.0308 -421.1674 -74.5036 -120.7476 -310.3429 -98.1046 -1230.4563 -1479.8590 -421.2282 -76.2848 -139.5970 -1.7435 0 -1690.781669 3.564E-9 6.707E-5 -2.7487948,6.8692036,-4.1204088,2.1914735,-5.8529535,2.5739651 C01 [X(C9H9Cl1N2O5S1)] -1.5517846 -0.7138093 -0.2676426 @ 0.000020218 0.000029031 0.000016125 -0.000164533 -0.000022931 0.000016365 0.000030685 -0.000022116 0.000022577 0.000045734 0.000024463 0.000152305 -0.000046170 -0.000002115 0.000107706 -0.000044891 -0.000063240 -0.000024744 -0.000058852 0.000060992 -0.000031163 0.000167134 -0.000010960 0.000133821 0.000124653 0.000020595 0.000067505 0.000122695 0.000076984 -0.000088689 -0.000234662 -0.000061028 -0.000126930 0.000107707 -0.000042669 0.000111721 -0.000047890 -0.000018068 -0.000054746 -0.000015667 -0.000004489 -0.000034738 0.000064352 -0.000012159 -0.000243080 -0.000040428 -0.000024299 -0.000005923 0.000014978 0.000048240 0.000006420 -0.000002183 0.000011243 -0.000006606 -0.000012455 -0.000014177 -0.000008949 0.000006565 -0.000009270 0.000011718 -0.000004132 -0.000017240 -0.000011970 0.000005589 0.000010541 0.000002097 -0.000040539 0.000020558 0.000032059 0.000006827 0.000028868 -0.000006984 -0.000000849 -0.000004611 0.000007793 -0.000000641 0.000009106 -0.000006817 -0.000003243 -0.000011248 -0.000036874 283.62469999999985 AuxInfo=1/0/N:18,14,17,10,16,13,11,12,15,1,8,9,4,5,6,7,3,2/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1,15.1,16.1,17.1,18.3/rA:27ClS3O1OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;;;s6s7;s2;s8s10;s2;s1s12;s12;s4s5s11;s9;s13s16;s14s16;s10;s10;s11;s14;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000287079 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H9ClN2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.62469999999985 0 1 AuxInfo=1/0/N:18,14,17,10,16,13,11,12,15,1,8,9,4,5,6,7,3,2/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1,15.1,16.1,17.1,18.3/rA:27ClS3O1OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;;;s6s7;s2;s8s10;s2;s1s12;s12;s4s5s11;s9;s13s16;s14s16;s10;s10;s11;s14;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24898.inp" -scrdir="/scratch/" chk=000287079-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 000287079 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 35 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000081 0.083235 0.028402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.370403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.2528210818 214 492 214 75 75 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 27 27 27 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 0 283.62469999999985 AuxInfo=1/0/N:18,14,17,10,16,13,11,12,15,1,8,9,4,5,6,7,3,2/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1,15.1,16.1,17.1,18.3/rA:27ClS3O1OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;;;s6s7;s2;s8s10;s2;s1s12;s12;s4s5s11;s9;s13s16;s14s16;s10;s10;s11;s14;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.358898 0.000000 4.957069 1.675187 0.000000 6.435299 4.373723 4.298804 0.000000 6.713858 5.265983 5.220430 2.325872 0.000000 6.422761 6.846445 7.064044 9.989816 9.265659 0.000000 5.335732 6.879401 7.608447 10.111953 9.428767 2.282281 0.000000 4.852940 3.450313 3.498971 3.731859 2.865613 6.465513 6.763568 0.000000 5.273850 6.165060 6.668888 9.422825 8.780732 1.290073 1.290749 6.000351 0.000000 3.633893 1.991184 2.857877 2.883936 3.538613 7.630279 7.480240 2.475309 6.886360 0.000000 4.858999 2.839243 2.863941 2.434899 2.484868 7.558235 7.771708 1.459440 7.022822 1.532143 0.000000 2.804143 1.907574 2.793058 5.660225 5.842186 4.997421 4.995506 3.294216 4.261953 2.983684 3.514240 0.000000 1.825192 2.920329 4.133443 6.467570 6.483266 4.783535 4.161874 4.026041 3.761585 3.620002 4.391198 1.403256 0.000000 4.121497 2.820871 2.904858 6.238121 6.204807 4.181811 4.803494 3.443411 3.781881 3.920812 3.950316 1.405351 2.442199 0.000000 5.978128 4.170690 4.129059 1.400580 1.248748 8.936753 9.098851 2.507261 8.407579 2.514136 1.540512 5.019580 5.779034 5.479111 0.000000 4.092915 4.678937 5.248068 8.056167 7.618237 2.378960 2.381778 4.809586 1.486548 5.466620 5.685284 2.775429 2.405258 2.422166 7.122585 0.000000 2.790072 4.227671 5.221947 7.650100 7.360270 3.644053 2.759227 4.745046 2.487061 4.874835 5.429521 2.443395 1.403938 2.846605 6.810460 1.412378 0.000000 4.646176 4.152136 4.293999 7.455421 7.114901 2.776048 3.655025 4.252939 2.499954 5.103596 5.073308 2.431574 2.821114 1.406740 6.555303 1.412818 2.479724 0.000000 2.901883 2.522181 3.697809 3.658579 3.859564 7.300195 6.868488 2.631945 6.432334 1.099010 2.223839 2.921460 3.124081 4.020888 3.097332 5.082066 4.301710 4.998971 0.000000 4.139476 2.475200 3.287143 2.464626 3.762103 8.675139 8.459975 3.434820 7.904693 1.100992 2.216729 3.875271 4.464925 4.866684 2.650134 6.467365 5.790357 6.108949 1.830326 0.000000 5.372139 2.672877 2.074524 2.668955 3.179180 7.630167 8.096376 2.103657 7.218505 2.125354 1.120793 3.578466 4.717846 3.774042 2.162767 5.855071 5.768393 5.012093 3.043768 2.628820 0.000000 4.947983 2.844176 2.284151 5.921078 6.030445 4.890101 5.803316 3.449459 4.699662 4.000807 3.772944 2.144989 3.415585 1.098067 5.251581 3.441559 3.943194 2.205251 4.376583 4.859614 3.303362 0.000000 5.017668 4.218964 4.475479 3.997803 2.627244 6.733651 6.831422 1.025619 6.208026 2.931226 2.098561 3.936509 4.375578 4.192955 2.658102 5.139723 4.971845 4.809650 2.779448 3.823918 2.978445 4.355811 0.000000 5.661782 3.977338 3.619106 4.216469 3.232988 6.291471 6.925016 1.022894 6.030157 3.327184 2.097026 3.713812 4.591993 3.464513 3.006205 4.938063 5.156402 4.166050 3.612804 4.243326 2.296888 3.260850 1.695440 0.000000 2.952364 5.112953 6.239009 8.405161 8.044210 3.970185 2.417505 5.568498 2.689139 5.612273 6.267203 3.446187 2.193483 3.939077 7.562542 2.177988 1.092746 3.461583 4.889496 6.471454 6.710921 5.035900 5.645262 6.045319 0.000000 5.738209 5.010871 4.851860 8.101791 7.654805 2.432594 3.977958 4.827794 2.697055 5.965361 5.728179 3.435959 3.913152 2.191804 7.164590 2.170455 3.456162 1.092539 5.944762 6.973815 5.554126 2.583191 5.398222 4.519196 4.343218 0.000000 7.275027 5.362825 5.264525 0.995530 2.414819 10.849598 10.957538 4.470925 10.291309 3.803084 3.305887 6.622030 7.382171 7.186316 1.974122 8.954355 8.539819 8.370615 4.469127 3.329673 3.576427 6.861046 4.589674 4.907322 9.259011 8.993145 0.000000 C9H9ClN2O5S 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 0 283.62469999999985 AuxInfo=1/0/N:18,14,17,10,16,13,11,12,15,1,8,9,4,5,6,7,3,2/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,14.1,15.1,16.1,17.1,18.3/rA:27ClS3O1OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;;;s6s7;s2;s8s10;s2;s1s12;s12;s4s5s11;s9;s13s16;s14s16;s10;s10;s11;s14;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5605616 0.1734906 0.1609905 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= 9045 NPrTT= 45553 LenC2= 7659 LenP2D= 24200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 203 203 203 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1690.09560596108 -1688.24726157641 1.848344384670 -1689.56333612572 -1.316074549316 -1688.06495622322 1.498379902504 -1690.72839009980 -2.663433876581 -1690.73644845467 -0.008058354866 -1690.74689263420 -0.010444179533 -1690.77827618231 -0.031383548113 -1690.78091529539 -0.002639113074 -1690.78134347742 -0.000428182033 -1690.78142992104 -0.000086443622 -1690.78148672949 -0.000056808449 -1690.78155055859 -0.000063829103 -1690.78156970237 -0.000019143779 -1690.78157227670 -0.000002574327 -1690.78161879183 -0.000046515135 -1690.78161861480 0.000000177039 -1690.78161884777 -0.000000232975 -1690.78161908818 -0.000000240414 -1690.78161916845 -0.000000080267 -1690.78161917560 -0.000000007148 -1690.78161917850 -0.000000002903 -1690.78161917883 -0.000000000332 -1690.78161917888 -0.000000000046 -1690.78161917889 -0.000000000004 -1690.78161918 25 1.684786507986e+03 -7.116468589568e+03 2.176647641322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603868. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.24D-14 1.19D-09 XBig12= 7.10D+02 1.68D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.24D-14 1.19D-09 XBig12= 4.35D+02 5.47D+00. 81 vectors produced by pass 2 Test12= 1.24D-14 1.19D-09 XBig12= 1.24D+00 1.31D-01. 81 vectors produced by pass 3 Test12= 1.24D-14 1.19D-09 XBig12= 2.04D-03 4.85D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.19D-09 XBig12= 4.61D-07 8.85D-05. 18 vectors produced by pass 5 Test12= 1.24D-14 1.19D-09 XBig12= 4.09D-11 6.35D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.19D-09 XBig12= 1.16D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 420 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.587 -20.020 147.396 -10.395 -18.563 129.533 426.098 -49.038 345.570 -50.120 -96.378 325.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1724.200S 2018-04-15T19:44:44.000+02:00 -100.74384 -88.21709 -18.83132 -18.81560 -18.81535 -18.78928 -18.76197 -14.22648 -14.00144 -10.05649 -10.01409 -9.99937 -9.98420 -9.97522 -9.96632 -9.95976 -9.95831 -9.95467 -9.22269 -7.81342 -7.04851 -7.03465 -7.03442 -5.83408 -5.83210 -5.82608 -1.12512 -1.03752 -0.97013 -0.95879 -0.91333 -0.85830 -0.83924 -0.81218 -0.76476 -0.73158 -0.71843 -0.69174 -0.65072 -0.60617 -0.59930 -0.56095 -0.55143 -0.51401 -0.49780 -0.48400 -0.48243 -0.47423 -0.45965 -0.44732 -0.44537 -0.43940 -0.42842 -0.42268 -0.42088 -0.40262 -0.39501 -0.38410 -0.37263 -0.36359 -0.36079 -0.34083 -0.33968 -0.32839 -0.30884 -0.29723 -0.28445 -0.28031 -0.27141 -0.26424 -0.25550 -0.25332 -0.23953 -0.22152 -0.21109 -0.15477 -0.08690 -0.08221 -0.07308 -0.06863 -0.05065 -0.03515 -0.01656 0.01883 0.04574 0.04989 0.05912 0.09159 0.09894 0.10886 0.11257 0.12559 0.12894 0.13245 0.14191 0.15345 0.17582 0.17957 0.18616 0.19104 0.19818 0.21385 0.23216 0.24092 0.25435 0.25893 0.27758 0.28209 0.28773 0.29521 0.30167 0.30839 0.31943 0.33220 0.33591 0.34425 0.34751 0.35604 0.36045 0.37267 0.37719 0.39149 0.39441 0.41477 0.42053 0.43524 0.45262 0.46004 0.46339 0.47420 0.47724 0.50180 0.50588 0.51959 0.52352 0.53113 0.55145 0.55781 0.57392 0.58987 0.59541 0.61202 0.63851 0.64247 0.65854 0.66318 0.66514 0.67466 0.68807 0.70021 0.72049 0.72376 0.72627 0.75278 0.76131 0.78846 0.80131 0.81344 0.81568 0.82779 0.83205 0.86592 0.87103 0.89520 0.91007 0.93492 0.94285 0.96180 0.99128 1.02170 1.02767 1.04215 1.06182 1.09049 1.12405 1.14009 1.17984 1.21532 1.24044 1.27238 1.35583 1.38987 1.43950 1.53212 1.54925 1.55156 1.66255 1.73228 5.05935 5.11357 5.12672 5.85072 5.87481 5.89347 7.47969 8.80697 22.21704 22.36177 22.48801 22.53694 22.54063 22.60019 22.61649 22.65773 22.73787 31.32672 31.45631 41.42815 41.43092 41.43471 41.50594 41.54114 191.73906 217.70846 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 Cl S O O O O O N N C C C C C C C C C H H H H H H H H H -0.026033 0.677918 -0.597320 -0.416006 -0.222219 -0.196122 -0.198749 -0.569445 0.022583 -0.665281 -0.163218 -0.069264 -0.077369 -0.155343 0.150506 0.411945 -0.355791 -0.375181 0.286815 0.306455 0.335264 0.309567 0.290780 0.297105 0.314323 0.295624 0.388454 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 Cl S O O O O O N N C C C C C C C C C -0.026033 0.677918 -0.597320 -0.027552 -0.222219 -0.196122 -0.198749 0.018440 0.022583 -0.072010 0.172046 -0.069264 -0.077369 0.154224 0.150506 0.411945 -0.041468 -0.079556 0.00000 -1.59245794e+00 5.87311642e-01 -3.28956783e-01 2.48586642e+02 -2.00197458e+01 1.47395821e+02 -1.03952518e+01 -1.85634838e+01 1.29532886e+02 -10.2302 -1.4857 -0.0022 -0.0017 0.0009 5.1857 23.5392 34.7987 38.0200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4177 34.7801 37.9887 52.1453 58.8061 79.1648 113.8428 140.0114 157.9811 161.6275 164.5705 172.9452 220.4258 234.2909 280.8718 294.2586 321.0951 346.0801 363.3675 400.9717 427.4092 452.4638 467.7334 486.6938 508.3714 525.2820 530.0902 578.5006 614.1129 648.3569 658.5412 689.6971 703.6520 706.0481 727.2908 792.7094 816.3884 843.2681 859.2046 875.7125 922.6815 986.0802 993.2097 1011.6163 1037.7798 1066.7139 1088.3654 1104.9569 1128.1778 1170.4070 1191.4949 1207.5206 1230.4548 1239.8228 1272.0541 1293.6919 1360.6002 1391.7055 1395.6329 1405.8653 1409.6474 1430.9313 1578.3710 1589.0956 1655.3740 1658.8269 2849.0448 3059.8256 3117.0119 3160.0501 3185.0511 3188.3707 3469.1856 3513.4439 3594.3730 8.4791 11.7201 5.5164 9.7846 8.5454 6.1172 7.7273 9.3158 2.7470 14.5761 3.2001 2.0165 4.6037 12.2786 5.5263 4.7028 8.8967 9.3945 4.4716 4.5274 8.5275 3.7619 4.3331 6.1016 5.6837 5.5335 6.0800 2.0039 1.6545 7.2866 1.6533 7.0227 4.2797 10.7724 3.6410 14.6048 9.4121 4.1902 1.7432 1.4179 1.5044 2.5568 5.9511 1.3353 2.4563 1.6479 1.1751 7.1127 1.2654 2.3236 1.3029 5.7924 1.5170 1.4846 1.5498 1.5871 5.4894 6.4842 1.3117 1.1403 8.1218 2.5030 6.9092 9.2555 1.3612 3.4198 1.0813 1.0559 1.0911 1.1108 1.0931 1.0942 1.0464 1.0643 1.0970 0.0027 0.0084 0.0047 0.0157 0.0174 0.0226 0.0590 0.1076 0.0404 0.2243 0.0511 0.0355 0.1318 0.3971 0.2569 0.2399 0.5404 0.6629 0.3479 0.4289 0.9178 0.4538 0.5585 0.8515 0.8655 0.8996 1.0066 0.3951 0.3676 1.8047 0.4224 1.9682 1.2485 3.1640 1.1347 5.4072 3.6960 1.7556 0.7582 0.6406 0.7546 1.4648 3.4588 0.8051 1.5586 1.1048 0.8201 5.1165 0.9489 1.8754 1.0898 4.9762 1.3532 1.3445 1.4776 1.5650 5.9874 7.3995 1.5053 1.3278 9.5088 3.0196 10.1414 13.7704 2.1977 5.5443 5.1714 5.8244 6.2456 6.5353 6.5333 6.5540 7.4197 7.7410 8.3503 0.2786 0.5450 0.1930 1.3163 1.0116 6.2009 2.0956 2.5798 16.8331 2.1021 2.9327 6.0971 0.1553 2.1093 0.9571 0.9647 8.8199 12.6783 13.3505 27.6798 0.5990 14.6273 18.9158 4.6762 4.7748 1.3490 1.5390 55.2973 89.5035 9.3392 206.4506 11.4988 20.8328 37.4118 21.2031 40.1416 25.9035 2.7500 22.9048 30.1043 32.0618 48.0083 11.5353 1.2409 267.5876 16.1331 6.1504 29.2838 6.1211 9.1913 44.8963 326.2444 82.5190 1.8661 5.5637 90.1248 18.3723 94.3037 3.6206 17.3404 44.0988 39.4583 32.7186 10.1199 175.4220 142.7650 87.7387 2.2506 12.0998 0.4696 9.3313 2.2945 5.2242 25.1978 11.3466 17 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.05 -0.01 -0.02 -0.01 0.07 0.09 0.00 0.07 0.10 0.05 -0.22 -0.04 0.31 0.06 -0.19 -0.11 -0.07 -0.04 -0.16 -0.15 -0.15 0.20 0.16 0.03 -0.12 -0.09 -0.07 -0.03 0.07 0.12 0.10 0.04 0.03 -0.03 0.05 0.07 -0.05 0.00 0.01 -0.01 0.07 0.11 0.16 -0.04 -0.08 -0.08 -0.03 -0.01 -0.08 -0.04 -0.04 -0.04 0.04 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