Gaussian 09 GINC-KIMIK2030 CBGUSER 000184744 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 317.1354999999998 0 1 AuxInfo=1/0/N:11,9,10,20,19,17,12,14,8,18,16,15,13,2,1,7,6,5,4,3/E:(2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,12.3,13.3,16.1,17.1/rA:35ClClSiOOO1N1CCCCC2C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;;s3;s3;s3;s8;s7s8;s4s6;s5s13;s5;s1s15;s15;s2s17;s16;s18s19;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16219.inp" -scrdir="/scratch/" chk=000184744.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 000184744 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 35 35 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 15 15 16 17 17 18 19 19 20 16 18 4 8 9 10 13 14 15 13 12 11 12 21 22 23 24 25 26 27 28 29 30 14 31 32 16 17 19 18 33 20 20 34 35 1.7096 1.7246 1.6625 1.9015 1.8494 1.8459 1.3478 1.4352 1.3809 1.2002 1.1589 1.5328 1.4524 1.1342 1.1015 1.1006 1.1069 1.102 1.1004 1.1075 1.1044 1.0978 1.0982 1.5233 1.1065 1.1152 1.4146 1.3974 1.3931 1.3989 1.087 1.3945 1.4014 1.0926 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 4 8 8 9 3 14 3 3 3 11 11 12 3 3 3 22 22 23 3 3 3 25 25 26 8 8 8 28 28 29 4 4 6 5 5 5 13 13 31 5 5 16 1 1 15 15 15 18 2 2 17 16 16 20 18 18 19 3 3 3 3 3 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 13 15 11 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 14 14 13 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 19 35 35 106.9728 107.7699 108.7892 109.1271 111.7759 112.1916 162.1437 119.0129 113.5721 109.036 105.4099 111.137 108.535 108.9112 111.7187 113.0156 109.0039 107.6084 107.5419 107.7367 111.9822 112.7431 108.8641 107.8375 107.5148 107.6845 111.4963 112.5734 111.007 107.4081 106.9804 107.0873 120.5794 108.9769 130.4349 111.4506 112.0801 101.2515 111.3064 111.022 109.3089 112.8441 126.27 120.8814 119.5062 120.438 120.0557 117.5017 122.0848 120.3867 118.3294 118.8997 122.7708 119.8827 119.9585 120.1588 118.9065 120.7815 120.3114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 7 7 12 12 8 8 24 24 -1 -2 180.2509 estimate D2E/DX2|estimate D2E/DX2 180.0701 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 8 9 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 3 3 15 15 15 14 14 3 3 3 12 12 12 21 21 21 4 4 4 6 6 6 5 5 17 17 5 5 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 14 14 14 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 13 13 13 11 12 21 11 12 21 11 12 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 14 13 31 32 16 17 28 29 30 28 29 30 28 29 30 5 31 32 5 31 32 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 19 35 19 35 18 35 18 35 -24.2576 -141.4877 96.6425 51.9846 176.507 -66.7019 168.3177 -67.1599 49.6312 -66.999 57.5234 174.3145 -65.94 55.5934 175.3537 178.2365 -60.2302 59.5301 53.7968 175.3301 -64.9096 -59.3485 62.4812 -178.0921 58.5531 -179.6172 -60.1905 -178.4886 -56.6589 62.7678 3.6609 -175.3696 -79.2492 46.2493 162.6423 -176.1086 3.1217 -55.0137 65.7796 -174.1874 -178.3949 -57.6015 62.4315 61.862 -177.3446 -57.3116 -156.7194 77.3539 -44.6591 24.3772 -101.5495 136.4376 -0.7015 179.38 -179.9784 0.1031 -179.0421 2.8354 0.1314 -177.9911 179.7158 -0.2322 -0.3665 179.6855 179.7789 -0.1076 -2.0652 178.0484 179.9634 0.2504 -0.1508 -179.8638 0.3874 -179.8981 -179.6647 0.0497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 13203 NPrTT= 64723 LenC2= 10716 LenP2D= 32386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.44D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00136 0.00166 0.00320 0.00494 0.00614 0.01419 0.01892 0.01996 0.02045 0.02097 0.02106 0.02118 0.02132 0.02144 0.02163 0.02282 0.03057 0.04074 0.04281 0.04842 0.05048 0.05575 0.05658 0.05921 0.06112 0.06249 0.06354 0.06410 0.06731 0.07393 0.07726 0.08550 0.08699 0.09472 0.11835 0.12249 0.14078 0.14886 0.15236 0.15628 0.15972 0.15990 0.16003 0.16006 0.16027 0.16062 0.16080 0.16136 0.16304 0.16622 0.17889 0.19363 0.19517 0.21989 0.22353 0.22692 0.22750 0.23650 0.24002 0.24559 0.25016 0.25032 0.25401 0.25825 0.28044 0.29331 0.30113 0.30759 0.31389 0.32278 0.32893 0.32924 0.32994 0.33490 0.33507 0.33642 0.33659 0.33821 0.33872 0.33964 0.34408 0.34511 0.34845 0.35189 0.37861 0.38240 0.41114 0.41679 0.44456 0.45132 0.45439 0.46271 0.47212 0.47689 0.53278 0.55215 1.01476 1.25225 RFO step: Lambda=-1.38559682D-08. 1 2 0.00101525 0.00000057 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.42174 3.44739 3.42077 3.69442 3.56844 3.57822 2.60138 2.74600 2.64046 2.36267 2.25957 2.94761 2.77732 2.09763 2.08635 2.08639 2.08663 2.08434 2.08747 2.08924 2.08311 2.08558 2.08561 2.90066 2.09273 2.08285 2.68326 2.67682 2.65427 2.65854 2.06398 2.65494 2.67413 2.06671 2.06436 1.86520 1.76992 1.89325 1.95231 1.95707 2.00988 2.20964 2.07485 1.98346 1.89908 1.84864 1.94529 1.90405 1.87811 1.92951 1.93575 1.93667 1.88569 1.89249 1.88201 1.93720 1.93002 1.92877 1.89163 1.89305 1.88163 1.91801 1.93715 1.92723 1.89310 1.90272 1.88476 2.17790 1.90904 2.19614 1.97659 1.96169 1.83471 1.91235 1.89126 1.88219 2.03386 2.17306 2.07605 2.08594 2.08527 2.11197 2.07666 2.12013 2.08625 2.06160 2.08071 2.14086 2.10128 2.08563 2.09627 2.05954 2.11537 2.10828 3.12253 3.11977 -1.12730 3.10923 0.98611 1.54492 -2.55979 -0.54510 -2.81592 -0.63744 1.37725 -0.52745 1.65103 -2.61747 -1.07225 1.01908 3.11048 -3.05446 -0.96313 1.12828 0.96749 3.05882 -1.13296 -1.04936 1.05072 3.13279 1.00638 3.10646 -1.09465 -3.01790 -0.91782 1.16425 0.07269 -3.08358 -1.32333 0.85562 2.89836 -3.13293 -0.01418 -0.97576 1.11823 -3.07538 -3.12921 -1.03523 1.05435 1.08252 -3.10669 -1.01711 -3.11626 0.96154 -1.08792 0.01046 -2.19492 2.03880 -0.01930 3.12260 -3.13938 0.00252 -3.11832 0.04122 -0.00008 -3.12372 3.13841 -0.00201 -0.00349 3.13927 -3.13860 -0.00144 -0.01460 3.12255 3.13763 -0.00131 0.00052 -3.13841 0.00194 3.14088 -3.14083 -0.00188 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00005 0.00001 0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00021 0.00008 0.00020 -0.00009 -0.00004 -0.00011 -0.00007 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0.00004 0.00007 0.00004 0.00009 -0.00007 0.00003 -0.00009 0.00000 -0.00008 0.00003 0.00000 0.00006 -0.00001 0.00000 -0.00006 0.00000 0.00006 0.00000 -0.00002 -0.00003 0.00001 -0.00003 0.00007 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00008 0.00005 0.00101 0.00085 0.00100 0.00109 0.00117 0.00106 0.00095 0.00103 0.00092 0.00104 0.00111 0.00101 -0.00020 -0.00046 -0.00025 -0.00025 -0.00052 -0.00030 -0.00033 -0.00060 -0.00038 -0.00101 -0.00089 -0.00088 -0.00092 -0.00080 -0.00079 -0.00071 -0.00058 -0.00057 -0.00032 -0.00036 -0.00028 -0.00029 -0.00023 0.00076 0.00093 -0.00015 -0.00011 -0.00009 -0.00018 -0.00014 -0.00012 -0.00013 -0.00009 -0.00007 -0.00034 -0.00031 -0.00039 -0.00038 -0.00035 -0.00043 0.00018 0.00017 0.00003 0.00002 -0.00018 -0.00018 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 3.42170 3.44737 3.42073 3.69445 3.56847 3.57822 2.60141 2.74605 2.64046 2.36266 2.25958 2.94755 2.77737 2.09764 2.08638 2.08639 2.08659 2.08434 2.08746 2.08926 2.08311 2.08559 2.08561 2.90065 2.09271 2.08284 2.68328 2.67681 2.65427 2.65855 2.06398 2.65494 2.67413 2.06672 2.06436 1.86529 1.76967 1.89328 1.95252 1.95700 2.00985 2.20948 2.07479 1.98358 1.89902 1.84860 1.94532 1.90404 1.87806 1.92925 1.93568 1.93692 1.88565 1.89253 1.88208 1.93724 1.93011 1.92870 1.89166 1.89296 1.88163 1.91793 1.93719 1.92723 1.89316 1.90272 1.88476 2.17785 1.90904 2.19619 1.97659 1.96167 1.83468 1.91236 1.89124 1.88226 2.03386 2.17305 2.07606 2.08595 2.08529 2.11194 2.07668 2.12013 2.08624 2.06161 2.08074 2.14083 2.10130 2.08563 2.09626 2.05955 2.11537 2.10826 3.12245 3.11982 -1.12630 3.11008 0.98711 1.54601 -2.55862 -0.54403 -2.81497 -0.63641 1.37817 -0.52641 1.65214 -2.61646 -1.07244 1.01862 3.11024 -3.05471 -0.96365 1.12797 0.96716 3.05822 -1.13334 -1.05037 1.04983 3.13192 1.00546 3.10566 -1.09544 -3.01861 -0.91841 1.16368 0.07237 -3.08394 -1.32361 0.85533 2.89813 -3.13217 -0.01325 -0.97591 1.11812 -3.07547 -3.12940 -1.03537 1.05422 1.08238 -3.10678 -1.01718 -3.11660 0.96123 -1.08831 0.01009 -2.19527 2.03837 -0.01911 3.12278 -3.13936 0.00253 -3.11850 0.04105 -0.00008 -3.12372 3.13839 -0.00202 -0.00350 3.13928 -3.13860 -0.00145 -0.01460 3.12254 3.13763 -0.00130 0.00053 -3.13840 0.00194 3.14088 -3.14085 -0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004687 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.758964e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 15 15 16 17 17 18 19 19 20 16 18 4 8 9 10 13 14 15 13 12 11 12 21 22 23 24 25 26 27 28 29 30 14 31 32 16 17 19 18 33 20 20 34 35 1.8107 1.8243 1.8102 1.955 1.8883 1.8935 1.3766 1.4531 1.3973 1.2503 1.1957 1.5598 1.4697 1.11 1.1041 1.1041 1.1042 1.103 1.1046 1.1056 1.1023 1.1036 1.1037 1.535 1.1074 1.1022 1.4199 1.4165 1.4046 1.4068 1.0922 1.4049 1.4151 1.0937 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 4 8 8 9 3 14 3 3 3 11 11 12 3 3 3 22 22 23 3 3 3 25 25 26 8 8 8 28 28 29 4 4 6 5 5 5 13 13 31 5 5 16 1 1 15 15 15 18 2 2 17 16 16 20 18 18 19 3 3 3 3 3 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 10 9 10 10 13 15 11 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 14 14 13 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 19 35 35 106.8681 101.4089 108.4755 111.8591 112.1317 115.1577 126.6028 118.8802 113.6439 108.8092 105.9191 111.4568 109.094 107.6078 110.5527 110.9101 110.9628 108.0421 108.4314 107.831 110.9936 110.5819 110.5105 108.3826 108.464 107.8093 109.8938 110.9908 110.422 108.4668 109.018 107.9887 124.7847 109.3801 125.8293 113.2503 112.3968 105.1209 109.5693 108.3614 107.8413 116.5313 124.507 118.9491 119.5155 119.4774 121.0071 118.9839 121.4746 119.5335 118.1211 119.2161 122.6623 120.3944 119.4981 120.1075 118.0029 121.2016 120.7953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 7 12 8 24 -1 178.9078 -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 8 9 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 3 3 15 15 15 14 14 3 3 3 12 12 12 21 21 21 4 4 4 6 6 6 5 5 17 17 5 5 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 14 14 14 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 13 13 13 11 12 21 11 12 21 11 12 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 14 13 31 32 16 17 28 29 30 28 29 30 28 29 30 5 31 32 5 31 32 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 19 35 19 35 18 35 18 -64.5898 178.146 56.4999 88.5174 -146.6649 -31.2318 -161.3401 -36.5224 78.9107 -30.2206 94.5971 -149.9698 -61.4351 58.3889 178.2177 -175.0074 -55.1834 64.6454 55.4334 175.2574 -64.9139 -60.1238 60.2017 179.4958 57.6616 177.987 -62.7188 -172.9128 -52.5874 66.7068 4.1648 -176.6763 -75.8212 49.0234 166.0638 -179.5039 -0.8124 -55.9067 64.0697 -176.2064 -179.2907 -59.3143 60.4096 62.0236 -178.0001 -58.2762 -178.5484 55.0922 -62.3332 0.5996 -125.7598 116.8148 -1.1057 178.912 -179.8734 0.1443 -178.6667 2.362 -0.0046 -178.9759 179.8179 -0.1154 -0.1997 179.8669 -179.8283 -0.0827 -0.8367 178.909 179.773 -0.075 0.03 -179.8179 0.1109 179.9594 -179.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1354999999998 AuxInfo=1/0/N:11,9,10,20,19,17,12,14,8,18,16,15,13,2,1,7,6,5,4,3/E:(2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,12.3,13.3,16.1,17.1/rA:35ClClSiOOO1N1CCCCC2C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;;s3;s3;s3;s8;s7s8;s4s6;s5s13;s5;s1s15;s15;s2s17;s16;s18s19;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203659 0.000000 7.820719 7.887355 0.000000 6.215090 6.566556 1.662454 0.000000 2.801047 5.165197 5.209032 3.566336 0.000000 5.108328 5.178455 3.579520 2.214230 2.895724 0.000000 11.046841 10.722798 3.700154 5.192447 8.652350 6.401093 0.000000 8.476637 8.487691 1.901476 2.867914 6.134295 3.827238 2.611257 0.000000 8.261345 9.335576 1.849430 2.839163 5.835651 4.906414 4.136815 3.056233 0.000000 8.921539 7.805337 1.845866 2.854423 6.153695 4.572310 4.040978 3.102740 3.066991 0.000000 8.363011 7.620196 2.880301 3.278548 6.117632 3.375350 3.470222 1.532789 4.424014 3.642117 0.000000 9.903118 9.707797 2.743465 4.117496 7.526281 5.254307 1.158864 1.452400 3.458795 3.414578 2.462613 0.000000 5.049895 5.534990 2.974161 1.347779 2.445228 1.200193 6.297082 3.789524 4.090227 3.990248 3.769922 5.170951 0.000000 4.218647 5.426218 3.941139 2.339238 1.435220 2.476336 7.526990 5.124603 4.620954 4.774761 5.266766 6.439744 1.523254 0.000000 2.702971 3.974695 6.076806 4.419786 1.380949 3.210593 9.422618 6.874209 6.964976 6.804199 6.567788 8.286384 3.148988 2.426810 0.000000 1.709631 4.494128 7.346877 5.687164 2.329117 4.325014 10.614733 8.026146 8.125161 8.185059 7.690702 9.464093 4.399237 3.665591 1.414571 0.000000 4.008108 2.687112 6.079065 4.517227 2.478537 3.226216 9.320823 6.861591 7.247050 6.470118 6.347216 8.217555 3.314802 2.907314 1.397438 2.446028 0.000000 4.479104 1.724560 7.361691 5.843513 3.704512 4.345266 10.449826 8.015614 8.612724 7.641664 7.322781 9.357694 4.634895 4.299846 2.390625 2.769583 1.398876 0.000000 2.697511 3.991243 8.428581 6.782755 3.627149 5.211955 11.603341 9.021578 9.356678 9.123414 8.501053 10.455668 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22405 0.97440 1.00963 1.09097 0.91563 1.80387 1.79845 1.78666 0.22677 0.22759 0.22813 0.94325 0.86996 0.72446 0.93736 0.85869 0.59968 0.74381 1.22405 0.97432 1.00995 1.08672 0.92734 1.80343 1.79861 1.78701 0.22698 0.22765 0.22814 0.93532 0.87090 0.72840 0.95436 0.87435 0.61102 0.74955 1.22054 0.89664 1.08437 0.81901 0.20328 1.96749 1.97755 1.97876 0.01518 0.00902 0.00823 0.32171 0.46779 0.48610 0.05365 0.10811 0.12579 1.13194 0.85997 0.89902 0.87633 1.06093 1.23306 1.27120 0.27151 0.50357 0.53586 1.13229 0.85935 0.94491 0.89255 1.03228 1.23062 1.19080 0.19827 0.38495 0.37031 1.13246 0.85919 0.97698 0.83414 1.30390 1.04977 1.05774 0.41548 0.26535 0.27089 1.16034 0.82968 0.94594 0.72286 1.06883 0.84756 0.83463 0.15307 0.21654 0.20785 1.17416 0.81425 0.69623 0.74485 0.83798 0.95311 0.91291 0.07479 0.22633 0.11645 1.17409 0.81441 0.70435 0.82502 0.92583 0.92098 0.94486 0.24088 0.23319 0.25155 1.17408 0.81442 0.70368 0.83272 0.92165 0.93963 0.93256 0.23640 0.25243 0.23730 1.17420 0.81432 0.72049 0.72375 0.93416 0.92741 0.86016 0.21143 0.21611 0.12600 1.17460 0.81369 0.77999 0.31400 0.94765 0.79918 0.79784 0.11789 0.20737 0.20886 1.17457 0.81405 0.80494 0.20001 0.82748 0.81166 0.83464 0.10442 0.09552 0.08680 1.17435 0.81408 0.74920 0.65457 0.77838 0.88498 0.95546 0.08003 0.13137 0.20765 1.17438 0.81395 0.77864 0.21947 0.81609 0.87362 0.87064 -0.09227 0.02761 -0.05030 1.17427 0.81395 0.74172 0.67418 0.94094 0.86469 0.82296 0.16877 0.18470 0.02199 1.17425 0.81409 0.74708 0.48073 0.91928 0.86188 0.88505 0.09883 0.23527 0.05050 1.17436 0.81394 0.75147 0.63505 0.94465 0.85004 0.80472 0.05417 0.15173 -0.01239 1.17437 0.81407 0.75515 0.49839 0.90492 0.83028 0.89016 0.09577 0.19699 0.00873 1.17432 0.81411 0.75004 0.51261 0.90744 0.82963 0.90311 0.11446 0.13707 0.10047 0.49148 0.22540 0.50227 0.24887 0.50238 0.24605 0.49896 0.23761 0.50156 0.24411 0.50224 0.24431 0.49788 0.23610 0.50413 0.20972 0.51174 0.26511 0.51190 0.24756 0.50807 0.24855 0.50246 0.22247 0.51366 0.21972 0.51213 0.23014 0.51275 0.22813 1.1996 -2.6293 1.8147 3.4125 -166.6780 -134.5929 -142.3580 5.0751 -11.2449 -2.5944 -18.8017 13.2834 5.5183 5.0751 -11.2449 -2.5944 335.5134 7.1905 66.8080 -35.6986 23.2285 80.9512 -36.1280 2.1926 24.0396 -8.6311 -13413.9189 -1054.7397 -2135.2457 -124.5016 -685.4067 -417.0593 -223.8895 -76.1378 -215.5757 -2004.8117 -2371.3759 -527.0562 -103.7078 -18.6527 -140.2862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1354999999998 AuxInfo=1/0/N:11,9,10,20,19,17,12,14,8,18,16,15,13,2,1,7,6,5,4,3/E:(2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,12.3,13.3,16.1,17.1/rA:35ClClSiOOO1N1CCCCC2C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;;s3;s3;s3;s8;s7s8;s4s6;s5s13;s5;s1s15;s15;s2s17;s16;s18s19;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420444 0.000000 8.044795 7.012049 0.000000 6.521762 6.190805 1.810193 0.000000 2.954248 5.269159 5.337161 3.676468 0.000000 5.068918 5.448534 3.198995 2.328505 2.858605 0.000000 10.937349 10.602594 3.766007 5.268431 8.536621 6.197595 0.000000 8.297403 8.367563 1.955005 3.025332 5.949340 3.558676 2.665135 0.000000 9.378462 8.098635 1.888335 2.862680 6.504368 4.893319 3.818715 3.183847 0.000000 8.385882 6.046491 1.893511 3.005762 5.871135 3.490971 4.731192 3.193221 3.192371 0.000000 7.986590 8.157971 2.949745 3.815844 6.024123 3.332231 3.546061 1.559805 4.543190 3.411286 0.000000 9.749139 9.582902 2.799078 4.205973 7.369076 5.012899 1.195715 1.469696 3.301092 3.908537 2.504026 0.000000 5.222373 5.521717 2.853673 1.376590 2.495720 1.250269 6.171604 3.629903 4.214713 3.563069 3.923591 5.018124 0.000000 4.396216 5.464223 4.147625 2.377697 1.453120 2.483157 7.453859 4.990777 5.121590 4.915144 5.380483 6.329716 1.534961 0.000000 2.797883 4.102675 5.912308 4.403346 1.397272 3.243869 9.298296 6.685181 7.185775 6.012883 6.563681 8.124242 3.180373 2.454631 0.000000 1.810707 4.609739 7.208248 5.742681 2.396041 4.296014 10.449996 7.797289 8.559753 7.240798 7.495911 9.260374 4.451512 3.733215 1.419920 0.000000 4.112330 2.779665 5.628518 4.311552 2.490259 3.389299 9.224984 6.717115 6.847805 5.369925 6.620984 8.093149 3.304760 2.903516 1.416511 2.443312 0.000000 4.596215 1.824280 6.734567 5.591304 3.744907 4.500632 10.310375 7.840057 7.983823 6.156209 7.584752 9.195625 4.614031 4.308550 2.432485 2.785527 1.406840 0.000000 2.784688 4.103060 8.093653 6.752585 3.698822 5.219875 11.411175 8.778158 9.483088 7.831551 8.356062 10.230865 5.494583 4.911322 2.458415 1.404577 2.829343 2.417276 0.000000 4.110010 2.793540 7.900222 6.705070 4.246359 5.323493 11.361720 8.813124 9.240903 7.360891 8.411222 10.216561 5.579832 5.162550 2.852011 2.446748 2.467071 1.404935 1.415090 0.000000 7.850110 8.679009 2.498922 2.955114 5.559115 3.558640 3.192077 1.110020 3.502558 4.036774 2.190409 2.092640 3.470565 4.622210 6.484530 7.557114 6.726304 7.950805 8.662280 8.855186 0.000000 9.442824 7.633002 2.499712 3.066114 6.507616 5.195510 4.875456 4.137768 1.104050 3.389319 5.386954 4.373334 4.392123 5.099244 7.079293 8.489759 6.594002 7.670213 9.339227 8.988313 4.443341 0.000000 9.360536 8.746635 2.504589 3.043982 6.510438 5.185537 3.908313 3.358689 1.104070 4.129883 4.862331 3.428754 4.386919 5.104975 7.372730 8.723855 7.218636 8.454018 9.762296 9.657537 3.339798 1.786883 0.000000 10.362672 8.837700 2.505392 3.853117 7.525858 5.688464 3.292766 3.438146 1.104196 3.469849 4.752018 3.098681 5.158437 6.172596 8.165315 9.526040 7.773303 8.845401 10.407964 10.114387 3.940303 1.791382 1.784609 0.000000 7.735062 5.565379 2.509667 3.231042 5.467179 2.917829 5.261597 3.390676 4.126982 1.102983 3.133201 4.333032 3.347561 4.749970 5.471881 6.582034 4.866455 5.558700 7.100929 6.656990 4.184024 4.364539 4.957681 4.477557 0.000000 8.498371 5.428331 2.505244 3.225885 5.914573 3.933539 5.603757 4.147626 3.370134 1.104644 4.477136 4.839719 3.804607 4.929635 5.924150 7.196872 5.077821 5.775090 7.693153 7.073748 4.886728 3.196415 4.363020 3.725695 1.790330 0.000000 9.406163 6.884976 2.504930 3.965332 6.945648 4.444561 4.357011 3.426005 3.478893 1.105580 3.578602 3.755873 4.600797 5.989350 7.083943 8.277492 6.423920 7.129805 8.825034 8.315427 4.431089 3.774002 4.477264 3.399040 1.792007 1.785944 0.000000 6.938499 7.351016 3.097317 3.468026 5.100736 2.397384 4.564175 2.195063 4.886068 3.428153 1.102336 3.448801 3.210533 4.630836 5.569089 6.436801 5.695127 6.640856 7.285887 7.392895 2.536826 5.591081 5.203491 5.297083 2.887313 4.387056 3.869668 0.000000 8.648821 8.089086 3.187231 4.348780 6.685318 3.859076 3.622976 2.210055 4.743852 3.074071 1.103643 2.776337 4.517570 6.037590 7.048274 7.986355 6.910509 7.736742 8.705609 8.604407 3.113955 5.522901 5.267338 4.780201 2.767391 4.170189 2.965115 1.789941 0.000000 8.373563 9.114826 3.926931 4.712148 6.654119 4.119491 3.643174 2.202820 5.364762 4.497991 1.103657 2.776050 4.750377 6.115617 7.267461 8.086584 7.471927 8.436093 8.983216 9.158848 2.521115 6.290135 5.542370 5.501173 4.203308 5.573170 4.571804 1.796134 1.785615 0.000000 4.985178 5.013815 4.341852 2.608944 2.136405 3.210976 7.864272 5.545309 5.046830 4.960513 6.061254 6.795921 2.172835 1.107423 2.721111 4.071174 2.747384 4.092995 5.079190 5.105800 5.288090 4.786684 5.101607 6.119272 4.933989 4.732353 6.047668 5.381656 6.602928 6.895475 0.000000 4.705290 6.538852 4.401465 2.643832 2.040093 3.148286 7.364071 5.026884 5.144559 5.520563 5.598872 6.281681 2.153329 1.102196 3.315229 4.426333 3.954523 5.348984 5.712383 6.116695 4.441345 5.212392 4.890709 6.210526 5.466205 5.620435 6.540926 4.955406 6.389742 6.214012 1.785822 0.000000 4.991653 2.881418 4.792104 3.545834 2.787357 3.121057 8.489451 6.097006 5.888835 4.526477 6.173905 7.400217 2.806856 2.614671 2.194310 3.446242 1.092209 2.164940 3.921055 3.443572 6.181034 5.565727 6.318158 6.804461 4.187062 4.131404 5.593448 5.363997 6.415984 7.111269 2.224524 3.691007 0.000000 2.902075 4.972831 9.099672 7.762189 4.559353 6.128953 12.321196 9.673671 10.525070 8.841277 9.168416 11.134591 6.469707 5.865041 3.443455 2.163721 3.922926 3.415102 1.093658 2.179729 9.523855 10.409800 10.778737 11.447992 8.064555 8.740247 9.813923 8.078775 9.531001 9.719906 6.089856 6.586466 5.014690 0.000000 4.970702 2.935944 8.785002 7.682318 5.338601 6.280468 12.232810 9.723901 10.127141 8.082204 9.252052 11.104649 6.592866 6.232788 3.944411 3.439696 3.455819 2.181144 2.186031 1.092414 9.828855 9.837211 10.602549 10.962135 7.352791 7.745505 8.979488 8.244710 9.359923 10.002159 6.124365 7.199669 4.340197 2.522993 0.000000 0.4023439 0.1156971 0.0994904 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= 237 237 237 237 238 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 64723 LenC2= 10830 LenP2D= 32636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.95D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1992.57435752167 -1992.59618182570 -0.021824304026 -1992.90112442778 -0.304942602076 -1991.82977499572 1.071349432056 -1992.96102079893 -1.131245803208 -1993.07135700562 -0.110336206687 -1993.07401541581 -0.002658410195 -1993.07431483472 -0.000299418911 -1993.07442720879 -0.000112374074 -1993.07443616904 -0.000008960248 -1993.07473149649 -0.000295327445 -1993.07473141377 0.000000082714 -1993.07473190044 -0.000000486669 -1993.07473225167 -0.000000351231 -1993.07473229661 -0.000000044938 -1993.07473229911 -0.000000002503 -1993.07473229940 -0.000000000289 -1993.07473229942 -0.000000000011 -1993.07473229948 -0.000000000060 -1993.07473230 19 1.987101548362e+03 -8.438030034429e+03 2.590760583203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71948402e-01 -1.03444650e+00 7.13945724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 14 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000123637 0.022449751 0.043518239 0.000838694 -0.020859344 -0.041541364 -0.023271981 -0.000991195 -0.001204347 0.018873029 -0.012824135 0.018186270 0.000200061 0.000232076 0.002663707 0.030526655 0.053833287 -0.044064560 -0.079091942 -0.016258958 -0.015640887 0.001008950 0.016394104 0.010033304 -0.008703615 -0.003032582 0.012375694 -0.004635690 -0.011428690 -0.011757459 0.010566722 0.006549952 -0.009653956 0.067700447 0.017785307 0.016536213 -0.022634941 -0.041669644 0.032288328 -0.000256970 0.002901105 0.016952880 0.005218810 0.006638423 0.007352309 0.002827700 -0.015172371 -0.032884408 -0.001422287 -0.000604015 0.001694769 -0.000607663 0.009716727 0.021602833 0.006783780 0.003466710 0.000155231 0.007537084 0.002877698 -0.002296455 -0.003202446 -0.009464422 -0.009128417 0.000424268 -0.001739799 0.000990530 0.000379323 0.002358925 0.000708807 0.000091071 0.000013566 0.001912156 0.000399701 -0.000495876 -0.001720613 0.000985591 -0.001306247 0.001763906 0.001115633 -0.001399079 -0.000849414 -0.000646373 -0.000775058 0.001979574 -0.001539059 -0.004268415 -0.002249448 -0.002674030 0.003129838 -0.001508778 -0.002124285 -0.001507250 -0.001370664 -0.004592907 -0.003346142 -0.012030453 -0.002245471 -0.001448264 -0.001659418 0.000626178 0.000441603 0.000646469 0.001422330 -0.000197587 -0.001800576 0.079091942 0.017184443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1993.10994759650 -1993.10996216827 -0.000014571769 -1993.10996209295 0.000000075321 -1993.10996223455 -0.000000141594 -1993.10996227187 -0.000000037327 -1993.10996227474 -0.000000002864 -1993.10996227494 -0.000000000208 -1993.10996227502 -0.000000000079 -1993.10996227512 -0.000000000098 -1993.10996228 9 1.985728132855e+03 -8.412969259452e+03 2.579054194589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -100.713672 -100.709229 -65.513435 -18.823132 -18.813602 -18.788549 -14.019124 -10.060321 -9.999678 -9.995148 -9.983173 -9.977259 -9.956727 -9.954234 -9.938468 -9.937211 -9.931917 -9.909773 -9.903082 -9.900073 -9.192672 -9.188063 -7.018494 -7.014235 -7.004645 -7.004364 -7.000043 -6.999364 -5.131611 -3.545314 -3.540975 -3.539906 -1.026610 -1.001798 -0.943644 -0.842837 -0.830822 -0.800419 -0.756665 -0.737277 -0.725232 -0.696317 -0.669822 -0.660384 -0.644869 -0.608722 -0.595998 -0.566639 -0.547551 -0.502811 -0.485647 -0.475134 -0.469916 -0.460069 -0.452576 -0.443009 -0.422349 -0.415775 -0.400955 -0.399502 -0.398295 -0.392065 -0.384039 -0.380092 -0.373968 -0.373595 -0.364760 -0.363038 -0.351669 -0.349637 -0.339475 -0.330961 -0.325165 -0.311425 -0.309974 -0.306361 -0.302070 -0.295013 -0.291632 -0.279749 -0.275209 -0.270720 -0.268582 -0.255854 -0.236247 -0.213475 -0.076269 -0.061686 -0.052519 -0.033941 -0.030926 -0.021948 -0.018863 0.003967 0.022796 0.041066 0.046608 0.050849 0.074148 0.077199 0.090572 0.104587 0.108113 0.114388 0.118071 0.124522 0.129911 0.134469 0.138011 0.141298 0.143420 0.149708 0.153349 0.161198 0.166035 0.178968 0.183725 0.186314 0.194348 0.198402 0.209154 0.216290 0.218886 0.232619 0.236692 0.245102 0.252522 0.258841 0.269832 0.271413 0.279680 0.286827 0.288985 0.304533 0.314775 0.328449 0.331020 0.336626 0.339206 0.346432 0.351953 0.357799 0.364831 0.365844 0.375344 0.379648 0.382103 0.385512 0.390348 0.394434 0.406437 0.414288 0.433316 0.442173 0.445221 0.448186 0.462908 0.476466 0.478210 0.491986 0.500250 0.504537 0.517905 0.521614 0.544379 0.553623 0.573566 0.593180 0.603032 0.625406 0.627979 0.633594 0.634797 0.661649 0.674141 0.688417 0.698191 0.707815 0.720722 0.741864 0.753391 0.778587 0.800158 0.814812 0.829480 0.837663 0.854117 0.855221 0.867733 0.876914 0.895683 0.902927 0.929444 0.950443 0.963395 0.969678 0.989514 1.000327 1.009208 1.024158 1.049658 1.065122 1.075338 1.081408 1.091109 1.102194 1.112461 1.122420 1.140115 1.151690 1.172318 1.173139 1.204926 1.235120 1.269507 1.301118 1.320198 1.341054 1.413072 1.646408 1.689932 1.793719 4.939903 4.967186 5.044468 5.578450 5.864314 5.873507 5.895234 5.900180 5.907065 5.910051 8.784413 8.844644 22.227283 22.351436 22.449797 22.486045 22.542849 22.557698 22.565321 22.581057 22.604302 22.631125 22.641841 22.656074 22.754442 31.484062 41.489819 41.518892 41.544130 142.926888 217.684074 217.750014 137.016888 137.016903 92.155720 29.115697 29.116444 29.116536 22.047907 15.957741 15.956426 15.956847 15.956387 15.955431 15.949297 15.957648 15.953681 15.955082 15.954932 15.957113 15.955127 15.955046 21.398120 21.398369 20.479038 20.478806 20.497640 20.497572 20.497839 20.498350 13.060776 12.094555 12.099284 12.098273 2.486531 2.578302 2.860179 2.200648 1.858311 2.500977 2.623107 1.471569 1.738732 1.806799 1.608246 2.043429 1.327841 1.430387 1.763213 1.670254 1.891120 1.771738 1.500404 1.334609 1.385079 1.545432 1.357158 1.464122 1.850465 1.691730 1.812342 1.526957 1.158029 1.180791 1.186846 1.441188 1.047938 1.047419 1.294292 1.629785 1.679714 1.198578 1.760377 1.435727 1.752711 1.852589 2.013569 1.933257 1.902409 1.818863 1.697267 2.401359 2.117337 2.361160 1.778358 2.324111 1.716054 1.929183 2.175790 1.561957 1.725973 2.346179 2.147297 1.702319 2.839086 1.768008 1.720350 1.891433 1.381719 1.384480 1.630502 1.860749 1.691418 1.243768 1.112473 1.373508 1.217141 1.263940 1.414553 1.577317 1.792372 1.285386 1.276915 1.326942 1.416094 1.534937 1.606033 1.273731 1.582007 1.340319 1.384215 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22401 0.97474 1.01003 1.09194 0.92314 1.80327 1.78532 1.79876 0.22719 0.22876 0.22782 0.93106 0.70074 0.87045 0.95303 0.63024 0.88948 0.74383 1.22402 0.97463 1.01031 1.08789 0.93105 1.80297 1.78593 1.79862 0.22739 0.22873 0.22794 0.92499 0.70802 0.86735 0.96952 0.64960 0.89580 0.74960 1.22047 0.89756 1.08347 0.83002 0.27503 1.96877 1.97544 1.97554 0.01354 0.01002 0.00990 0.36009 0.44744 0.44776 0.10433 0.12722 0.11500 1.13230 0.85951 0.92883 0.92887 1.05297 1.16943 1.22524 0.31586 0.44368 0.49087 1.13232 0.85934 0.94672 0.89982 1.04030 1.19841 1.19620 0.22501 0.37081 0.36267 1.13254 0.85912 0.97650 0.86618 1.25993 1.05040 1.06292 0.43564 0.34380 0.24435 1.16043 0.82963 0.95261 0.74967 1.05413 0.83770 0.81868 0.15946 0.22996 0.22438 1.17423 0.81423 0.69794 0.76033 0.82394 0.93614 0.91269 0.08106 0.21969 0.13453 1.17412 0.81445 0.70493 0.83315 0.92782 0.92230 0.92264 0.23748 0.24513 0.24310 1.17412 0.81445 0.70313 0.84475 0.92161 0.92449 0.92455 0.24235 0.23688 0.25119 1.17424 0.81435 0.72246 0.72540 0.94569 0.90711 0.85143 0.22155 0.18737 0.12750 1.17467 0.81374 0.78467 0.33516 0.93881 0.78400 0.77792 0.09606 0.21233 0.22022 1.17466 0.81404 0.80926 0.23290 0.82268 0.74589 0.86244 0.07050 0.12981 0.06966 1.17434 0.81410 0.74449 0.66559 0.76673 0.92091 0.92678 0.07486 0.17381 0.16758 1.17442 0.81399 0.77717 0.24283 0.82942 0.90377 0.80776 -0.09947 -0.11139 0.09846 1.17441 0.81397 0.73704 0.72467 0.91782 0.77802 0.86460 0.13497 0.02199 0.17938 1.17428 0.81410 0.74757 0.49478 0.91167 0.88833 0.85053 0.14018 0.10745 0.13838 1.17450 0.81394 0.74771 0.67314 0.92376 0.77034 0.83883 0.04518 -0.00434 0.13519 1.17439 0.81410 0.75627 0.51119 0.89690 0.89622 0.81966 0.12836 0.07643 0.10557 1.17435 0.81413 0.75122 0.52827 0.89143 0.87812 0.85609 0.10971 0.04827 0.20625 0.49983 0.21041 0.50100 0.24485 0.50048 0.24191 0.49932 0.23522 0.49959 0.21715 0.50061 0.24644 0.49955 0.24445 0.50524 0.21556 0.50987 0.26471 0.50947 0.25622 0.50641 0.24911 0.50639 0.21280 0.51160 0.22503 0.51011 0.22878 0.51027 0.22736 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Si O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013815 -0.058584 1.388794 -0.547556 -0.231608 -0.231394 -0.016650 -0.554766 -1.025127 -1.037517 -0.677101 -0.137590 0.268150 -0.429188 0.563029 -0.346856 -0.267283 -0.118250 -0.179104 -0.257837 0.289769 0.254148 0.257611 0.265460 0.283259 0.252952 0.255999 0.279199 0.225413 0.234306 0.244473 0.280803 0.263377 0.261114 0.262370 0.00000 4.76775066e-01 -8.78314619e-01 3.21608969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2118 -2.2325 0.8174 2.6685 -167.3708 -140.7805 -135.8885 4.0418 -5.7883 -2.5144 -19.3576 7.2328 12.1248 4.0418 -5.7883 -2.5144 365.5023 32.4485 50.3823 -50.1564 -0.8825 -7.4563 -21.0036 13.7428 15.8563 -16.5028 -12913.6145 -2157.9129 -1166.1649 30.2839 -308.8975 -190.3184 -306.4755 59.0626 -293.6456 -2138.2221 -1929.6757 -564.1495 -129.4620 30.5332 -79.5650 0 -1993.1099623 3.725E-9 8.761E-6 -14.3918774,5.3773924,9.014485,3.0050144,-4.3034957,-1.8693962 C01 [X(C13H15Cl2N1O3Si1)] 0.4767751 -0.8783146 0.321609 @ 0.000003819 -0.000012522 -0.000008496 -0.000004153 0.000004019 0.000003254 0.000010034 0.000014871 0.000013296 -0.000021272 -0.000027225 0.000000979 -0.000001922 0.000018345 -0.000004476 0.000001726 -0.000006187 0.000001729 -0.000007521 -0.000000070 0.000006766 0.000018026 0.000016085 -0.000017711 -0.000024486 0.000002540 -0.000006497 0.000008541 -0.000004428 0.000008150 -0.000003167 0.000002005 0.000001705 0.000003122 0.000010303 -0.000000794 0.000018239 0.000014441 -0.000000262 -0.000008036 -0.000012163 0.000006329 0.000009818 -0.000023635 -0.000004153 0.000003742 0.000018169 0.000006737 -0.000004131 0.000010673 0.000003508 -0.000000381 -0.000021819 -0.000013665 -0.000002013 -0.000011198 -0.000007800 -0.000002630 -0.000003376 0.000000429 -0.000000379 0.000001821 0.000004204 0.000005892 0.000004196 0.000003261 0.000008969 0.000005858 0.000004901 0.000002782 0.000003873 0.000010578 -0.000011280 0.000006106 -0.000006227 0.000002274 0.000005950 -0.000000040 -0.000004521 -0.000003553 0.000003820 -0.000003086 -0.000001092 0.000003189 -0.000003373 0.000000682 0.000001105 0.000001032 0.000001582 0.000000283 0.000000945 -0.000000378 -0.000002687 0.000006088 0.000000014 -0.000003078 -0.000004010 -0.000002723 -0.000000447 0.000001795 -0.000005922 -0.000004354 -0.000000482 -0.000005241 -0.000003537 317.1354999999998 AuxInfo=1/0/N:11,9,10,20,19,17,12,14,8,18,16,15,13,2,1,7,6,5,4,3/E:(2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,12.3,13.3,16.1,17.1/rA:35ClClSiOOO1N1CCCCC2C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;;s3;s3;s3;s8;s7s8;s4s6;s5s13;s5;s1s15;s15;s2s17;s16;s18s19;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000184744 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15Cl2NO3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.1354999999998 0 1 AuxInfo=1/0/N:11,9,10,20,19,17,12,14,8,18,16,15,13,2,1,7,6,5,4,3/E:(2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,12.3,13.3,16.1,17.1/rA:35ClClSiOOO1N1CCCCC2C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;;s3;s3;s3;s8;s7s8;s4s6;s5s13;s5;s1s15;s15;s2s17;s16;s18s19;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17908.inp" -scrdir="/scratch/" chk=000184744-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 000184744 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 35 35 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000362 0.000075 0.075146 0.029001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.705173e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1855.0769306265 254 576 254 86 86 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1354999999998 AuxInfo=1/0/N:11,9,10,20,19,17,12,14,8,18,16,15,13,2,1,7,6,5,4,3/E:(2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,12.3,13.3,16.1,17.1/rA:35ClClSiOOO1N1CCCCC2C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;;s3;s3;s3;s8;s7s8;s4s6;s5s13;s5;s1s15;s15;s2s17;s16;s18s19;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420444 0.000000 8.044795 7.012049 0.000000 6.521762 6.190805 1.810193 0.000000 2.954248 5.269159 5.337160 3.676468 0.000000 5.068917 5.448534 3.198996 2.328506 2.858605 0.000000 10.937349 10.602594 3.766007 5.268431 8.536622 6.197596 0.000000 8.297404 8.367564 1.955006 3.025333 5.949341 3.558676 2.665135 0.000000 9.378462 8.098635 1.888335 2.862680 6.504368 4.893320 3.818715 3.183847 0.000000 8.385882 6.046490 1.893512 3.005762 5.871134 3.490971 4.731193 3.193222 3.192371 0.000000 7.986590 8.157970 2.949745 3.815844 6.024123 3.332231 3.546062 1.559806 4.543190 3.411287 0.000000 9.749138 9.582901 2.799078 4.205973 7.369075 5.012899 1.195716 1.469695 3.301092 3.908537 2.504026 0.000000 5.222373 5.521718 2.853673 1.376590 2.495719 1.250270 6.171604 3.629904 4.214713 3.563069 3.923591 5.018123 0.000000 4.396215 5.464223 4.147624 2.377697 1.453119 2.483158 7.453860 4.990778 5.121590 4.915144 5.380483 6.329716 1.534961 0.000000 2.797882 4.102675 5.912308 4.403346 1.397272 3.243869 9.298296 6.685182 7.185775 6.012883 6.563680 8.124241 3.180373 2.454631 0.000000 1.810707 4.609739 7.208248 5.742681 2.396041 4.296013 10.449996 7.797290 8.559753 7.240797 7.495911 9.260373 4.451512 3.733215 1.419920 0.000000 4.112329 2.779666 5.628518 4.311552 2.490258 3.389299 9.224984 6.717116 6.847806 5.369925 6.620984 8.093149 3.304761 2.903516 1.416510 2.443312 0.000000 4.596214 1.824280 6.734567 5.591304 3.744907 4.500632 10.310375 7.840058 7.983824 6.156209 7.584752 9.195625 4.614032 4.308550 2.432485 2.785527 1.406840 0.000000 2.784688 4.103060 8.093653 6.752585 3.698822 5.219875 11.411175 8.778159 9.483089 7.831551 8.356062 10.230865 5.494583 4.911323 2.458415 1.404577 2.829343 2.417276 0.000000 4.110009 2.793540 7.900222 6.705070 4.246359 5.323493 11.361721 8.813125 9.240904 7.360891 8.411221 10.216561 5.579833 5.162550 2.852011 2.446748 2.467071 1.404935 1.415091 0.000000 7.850110 8.679010 2.498923 2.955114 5.559115 3.558640 3.192078 1.110020 3.502558 4.036774 2.190409 2.092641 3.470565 4.622210 6.484530 7.557114 6.726304 7.950805 8.662280 8.855186 0.000000 9.442824 7.633002 2.499712 3.066114 6.507616 5.195511 4.875456 4.137768 1.104050 3.389318 5.386954 4.373334 4.392124 5.099244 7.079293 8.489759 6.594003 7.670213 9.339227 8.988314 4.443342 0.000000 9.360536 8.746635 2.504589 3.043982 6.510438 5.185538 3.908313 3.358690 1.104071 4.129884 4.862331 3.428754 4.386919 5.104975 7.372730 8.723855 7.218636 8.454018 9.762296 9.657537 3.339798 1.786884 0.000000 10.362671 8.837700 2.505392 3.853117 7.525857 5.688464 3.292765 3.438146 1.104196 3.469849 4.752018 3.098681 5.158437 6.172596 8.165315 9.526039 7.773303 8.845401 10.407964 10.114387 3.940303 1.791382 1.784609 0.000000 7.735062 5.565380 2.509667 3.231042 5.467178 2.917829 5.261597 3.390676 4.126983 1.102983 3.133200 4.333031 3.347561 4.749971 5.471881 6.582034 4.866456 5.558701 7.100929 6.656990 4.184024 4.364539 4.957682 4.477557 0.000000 8.498371 5.428332 2.505244 3.225885 5.914573 3.933540 5.603757 4.147626 3.370134 1.104643 4.477136 4.839718 3.804607 4.929636 5.924150 7.196873 5.077821 5.775091 7.693154 7.073749 4.886729 3.196414 4.363021 3.725694 1.790331 0.000000 9.406163 6.884976 2.504931 3.965333 6.945647 4.444561 4.357012 3.426005 3.478894 1.105580 3.578601 3.755872 4.600798 5.989350 7.083943 8.277491 6.423921 7.129805 8.825035 8.315427 4.431090 3.774002 4.477265 3.399040 1.792006 1.785944 0.000000 6.938499 7.351016 3.097317 3.468027 5.100736 2.397384 4.564176 2.195064 4.886068 3.428153 1.102336 3.448801 3.210533 4.630836 5.569089 6.436801 5.695127 6.640856 7.285888 7.392895 2.536827 5.591081 5.203491 5.297083 2.887313 4.387056 3.869668 0.000000 8.648821 8.089086 3.187231 4.348780 6.685317 3.859076 3.622977 2.210055 4.743853 3.074072 1.103643 2.776336 4.517570 6.037590 7.048274 7.986355 6.910510 7.736742 8.705609 8.604408 3.113955 5.522901 5.267338 4.780201 2.767390 4.170189 2.965115 1.789941 0.000000 8.373563 9.114826 3.926932 4.712148 6.654119 4.119491 3.643175 2.202820 5.364762 4.497992 1.103657 2.776050 4.750377 6.115617 7.267461 8.086584 7.471927 8.436093 8.983216 9.158848 2.521116 6.290135 5.542371 5.501172 4.203308 5.573170 4.571804 1.796134 1.785615 0.000000 4.985177 5.013816 4.341851 2.608944 2.136405 3.210976 7.864272 5.545310 5.046830 4.960512 6.061254 6.795920 2.172834 1.107423 2.721111 4.071174 2.747385 4.092995 5.079191 5.105800 5.288090 4.786684 5.101607 6.119272 4.933989 4.732353 6.047668 5.381656 6.602928 6.895475 0.000000 4.705290 6.538853 4.401465 2.643832 2.040094 3.148286 7.364071 5.026884 5.144559 5.520563 5.598872 6.281681 2.153329 1.102196 3.315229 4.426334 3.954523 5.348984 5.712384 6.116695 4.441345 5.212392 4.890708 6.210526 5.466205 5.620435 6.540927 4.955407 6.389742 6.214012 1.785822 0.000000 4.991653 2.881419 4.792103 3.545833 2.787357 3.121057 8.489451 6.097006 5.888834 4.526476 6.173905 7.400216 2.806856 2.614671 2.194310 3.446243 1.092210 2.164940 3.921056 3.443573 6.181034 5.565727 6.318158 6.804460 4.187063 4.131404 5.593448 5.363997 6.415984 7.111268 2.224524 3.691007 0.000000 2.902075 4.972831 9.099672 7.762189 4.559353 6.128953 12.321197 9.673671 10.525070 8.841277 9.168415 11.134590 6.469707 5.865040 3.443455 2.163720 3.922926 3.415102 1.093658 2.179729 9.523855 10.409800 10.778737 11.447991 8.064555 8.740247 9.813923 8.078775 9.531000 9.719906 6.089857 6.586467 5.014691 0.000000 4.970702 2.935944 8.785002 7.682319 5.338602 6.280468 12.232811 9.723902 10.127141 8.082204 9.252052 11.104648 6.592867 6.232788 3.944411 3.439696 3.455819 2.181144 2.186031 1.092415 9.828856 9.837211 10.602550 10.962135 7.352792 7.745506 8.979488 8.244710 9.359923 10.002159 6.124366 7.199670 4.340197 2.522993 0.000000 C13H15Cl2NO3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1354999999998 AuxInfo=1/0/N:11,9,10,20,19,17,12,14,8,18,16,15,13,2,1,7,6,5,4,3/E:(2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,12.3,13.3,16.1,17.1/rA:35ClClSiOOO1N1CCCCC2C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;;s3;s3;s3;s8;s7s8;s4s6;s5s13;s5;s1s15;s15;s2s17;s16;s18s19;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4023439 0.1156971 0.0994904 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= 13203 NPrTT= 64723 LenC2= 10830 LenP2D= 32636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.95D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1992.63115712701 -1992.58148460036 0.049672526648 -1992.90041395910 -0.318929358738 -1992.51298306188 0.387430897221 -1993.07106581116 -0.558082749285 -1993.10549772211 -0.034431910947 -1993.10943705016 -0.003939328051 -1993.10978145127 -0.000344401113 -1993.10982671778 -0.000045266507 -1993.10983430113 -0.000007583344 -1993.10989263670 -0.000058335571 -1993.10989238108 0.000000255619 -1993.10989290773 -0.000000526652 -1993.10989323786 -0.000000330132 -1993.10989331888 -0.000000081018 -1993.10989332150 -0.000000002623 -1993.10989332183 -0.000000000329 -1993.10989332185 -0.000000000023 -1993.10989332185 0.000000000007 -1993.10989332 19 1.985728309856e+03 -8.412969775721e+03 2.579054641917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711448. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.55D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.98D+02 3.68D+00. 105 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.05D+00 1.46D-01. 105 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.44D-03 6.10D-03. 81 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.54D-07 4.79D-05. 13 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.62D-11 7.70D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.80D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.031 4.936 209.964 24.304 -2.743 140.568 373.324 15.603 392.728 63.500 -11.100 248.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2869.300S 2017-10-11T14:16:28.000+02:00 -100.71367 -100.70922 -65.51344 -18.82314 -18.81359 -18.78852 -14.01912 -10.06029 -9.99967 -9.99514 -9.98317 -9.97725 -9.95673 -9.95424 -9.93846 -9.93721 -9.93191 -9.90979 -9.90308 -9.90008 -9.19267 -9.18806 -7.01849 -7.01423 -7.00465 -7.00437 -7.00004 -6.99936 -5.13162 -3.54532 -3.54098 -3.53991 -1.02660 -1.00180 -0.94363 -0.84283 -0.83082 -0.80042 -0.75667 -0.73728 -0.72523 -0.69631 -0.66982 -0.66038 -0.64487 -0.60873 -0.59599 -0.56664 -0.54755 -0.50281 -0.48564 -0.47513 -0.46991 -0.46007 -0.45257 -0.44300 -0.42234 -0.41576 -0.40095 -0.39950 -0.39831 -0.39206 -0.38403 -0.38009 -0.37397 -0.37360 -0.36476 -0.36303 -0.35167 -0.34964 -0.33947 -0.33096 -0.32516 -0.31142 -0.30997 -0.30636 -0.30207 -0.29501 -0.29163 -0.27974 -0.27521 -0.27072 -0.26858 -0.25584 -0.23624 -0.21347 -0.07625 -0.06168 -0.05251 -0.03394 -0.03092 -0.02195 -0.01886 0.00395 0.02278 0.04109 0.04657 0.05088 0.07416 0.07720 0.09057 0.10459 0.10813 0.11440 0.11807 0.12452 0.12994 0.13448 0.13802 0.14131 0.14343 0.14971 0.15336 0.16121 0.16604 0.17896 0.18374 0.18632 0.19436 0.19842 0.20917 0.21629 0.21888 0.23264 0.23671 0.24510 0.25255 0.25892 0.26981 0.27143 0.27968 0.28684 0.28901 0.30455 0.31480 0.32847 0.33103 0.33663 0.33923 0.34646 0.35197 0.35783 0.36486 0.36588 0.37536 0.37967 0.38212 0.38554 0.39038 0.39444 0.40645 0.41429 0.43334 0.44218 0.44522 0.44818 0.46290 0.47649 0.47821 0.49202 0.50030 0.50456 0.51795 0.52162 0.54437 0.55363 0.57360 0.59320 0.60304 0.62545 0.62799 0.63361 0.63480 0.66168 0.67414 0.68840 0.69823 0.70787 0.72070 0.74189 0.75340 0.77861 0.80018 0.81482 0.82949 0.83767 0.85412 0.85522 0.86775 0.87693 0.89571 0.90293 0.92945 0.95046 0.96344 0.96968 0.98951 1.00035 1.00922 1.02422 1.04968 1.06515 1.07534 1.08140 1.09115 1.10222 1.11250 1.12242 1.14016 1.15172 1.17234 1.17315 1.20495 1.23513 1.26950 1.30114 1.32021 1.34105 1.41308 1.64653 1.68992 1.79371 4.93989 4.96719 5.04444 5.57844 5.86432 5.87350 5.89527 5.90020 5.90707 5.91006 8.78443 8.84466 22.22729 22.35146 22.44980 22.48605 22.54286 22.55771 22.56532 22.58106 22.60429 22.63113 22.64184 22.65608 22.75445 31.48406 41.48984 41.51891 41.54414 142.92688 217.68408 217.75002 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl Si O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013844 -0.058625 1.388771 -0.547797 -0.231633 -0.231667 -0.016672 -0.554894 -1.024986 -1.037523 -0.677278 -0.137498 0.268790 -0.429169 0.563043 -0.346891 -0.267333 -0.118229 -0.179060 -0.257844 0.289782 0.254158 0.257640 0.265465 0.283229 0.252937 0.256006 0.279217 0.225460 0.234343 0.244439 0.280774 0.263411 0.261095 0.262383 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 20 Cl Cl Si O O O N C C C C C C C C C C C C C -0.013844 -0.058625 1.388771 -0.547797 -0.231633 -0.231667 -0.016672 -0.265112 -0.247723 -0.245351 0.061742 -0.137498 0.268790 0.096044 0.563043 -0.346891 -0.003921 -0.118229 0.082035 0.004539 0.00000 -4.25196876e-01 6.72668972e-01 6.84756125e-01 2.34031330e+02 4.93572487e+00 2.09964329e+02 2.43042265e+01 -2.74268167e+00 1.40567643e+02 -15.2760 -7.9914 -1.4092 -0.0021 -0.0008 0.0009 6.2630 16.1581 18.5066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.8561 16.1025 17.7465 24.6838 57.8824 74.7636 81.6974 92.5420 108.3350 119.9555 127.3986 133.3008 148.6164 169.1194 181.8200 193.0077 200.3883 201.1278 226.5264 231.1606 255.1539 273.7908 299.4036 308.5482 312.1517 315.8760 370.2236 441.0421 445.9234 462.2776 513.9724 536.1890 545.7359 571.3318 586.4205 597.3865 629.8081 682.0790 687.0202 697.8379 713.1577 734.0433 797.5704 818.3640 827.9823 834.3255 838.2766 859.0661 885.0486 894.6723 919.8544 930.2247 989.5537 1001.0443 1011.3551 1037.4691 1042.9292 1085.9882 1099.5710 1133.6507 1160.1205 1185.0639 1216.0483 1243.0535 1254.9255 1265.5397 1311.8352 1324.8151 1335.1232 1377.1977 1385.9809 1401.3486 1437.0879 1442.6487 1445.9661 1448.1542 1453.9472 1460.9637 1482.9591 1490.1738 1567.7921 1599.5180 1634.4869 2172.2424 2986.6303 2991.1284 2997.0425 2998.1907 2999.8422 3090.8604 3092.6094 3095.9966 3102.6705 3103.6086 3107.5632 3111.3338 3165.6571 3180.1117 3188.0527 4.6109 9.1939 6.8325 6.2450 7.9467 4.8061 6.8080 11.2769 4.0732 1.0911 1.8175 2.0662 2.6400 4.0263 3.8395 5.6006 3.6664 3.9505 1.6093 2.1838 4.0635 5.8419 4.8234 7.6832 9.2165 4.1144 5.5386 3.1211 6.9140 7.1075 6.4997 3.1654 4.7647 5.0350 6.7181 4.6105 7.3236 6.2651 5.5036 3.5096 5.4239 2.4072 1.3316 1.2740 4.0273 1.7940 1.9323 2.7045 4.0318 1.6297 1.5039 1.3350 1.3201 2.3449 6.7592 3.9762 6.6792 1.8963 1.4929 1.3733 3.7032 1.4344 1.4468 2.1389 1.3352 1.3332 1.1976 1.1918 1.4595 7.1977 3.6187 1.1660 1.0504 1.0530 1.0474 1.0972 1.0496 2.7639 1.0437 1.0461 7.0111 8.7652 10.0709 12.4868 1.0812 1.0349 1.0350 1.0347 1.0648 1.0978 1.0968 1.1011 1.0981 1.0987 1.0992 1.1014 1.0894 1.0916 1.0972 0.0003 0.0014 0.0013 0.0022 0.0157 0.0158 0.0268 0.0569 0.0282 0.0093 0.0174 0.0216 0.0344 0.0678 0.0748 0.1229 0.0867 0.0942 0.0487 0.0688 0.1559 0.2580 0.2548 0.4310 0.5291 0.2419 0.4473 0.3577 0.8100 0.8949 1.0116 0.5362 0.8361 0.9683 1.3612 0.9694 1.7116 1.7173 1.5305 1.0070 1.6253 0.7642 0.4991 0.5027 1.6267 0.7358 0.8000 1.1760 1.8607 0.7686 0.7497 0.6806 0.7616 1.3845 4.0734 2.5216 4.2804 1.3177 1.0635 1.0398 2.9365 1.1869 1.2606 1.9473 1.2389 1.2580 1.2143 1.2324 1.5329 8.0433 4.0956 1.3490 1.2782 1.2912 1.2903 1.3557 1.3073 3.4757 1.3524 1.3687 10.1534 13.2126 15.8519 34.7149 5.6822 5.4555 5.4772 5.4799 5.6455 6.1795 6.1806 6.2185 6.2283 6.2351 6.2539 6.2818 6.4325 6.5041 6.5702 0.3827 0.2868 1.5324 3.0983 0.9452 0.3950 5.0368 0.1554 5.6178 0.7013 0.0324 0.2937 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