Gaussian 09 GINC-KIMIK2063 CBGUSER 000074474 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 213.57619999999991 0 1 AuxInfo=1/0/N:5,6,13,14,11,12,7,8,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:27ClOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s2s3s4;s2;s10;s10;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17664.inp" -scrdir="/scratch/" chk=000074474.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074474 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 9 10 9 7 8 9 6 7 16 17 8 18 19 20 21 22 23 11 12 13 24 14 25 15 26 15 27 1.7208 1.3965 1.3982 1.2297 1.4576 1.4543 1.3843 1.5245 1.5218 1.0933 1.0967 1.5212 1.0932 1.0966 1.0954 1.0939 1.0955 1.0938 1.375 1.375 1.395 1.0853 1.3948 1.0854 1.3948 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 6 6 6 7 7 16 5 5 5 8 8 18 4 4 4 5 5 20 4 4 4 6 6 22 2 2 3 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 9 9 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 3 4 4 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 13 14 14 113.815 111.3552 125.6282 123.015 103.0096 113.0824 109.6782 112.6918 110.0057 108.2859 102.9192 113.0711 109.6845 112.7002 110.0444 108.3305 104.3275 107.7461 110.9449 111.6527 112.9574 109.0351 104.3015 107.6858 110.9092 111.5916 113.2727 108.8926 124.2644 111.6323 124.1031 118.5416 118.5409 122.9175 118.5458 121.3992 120.055 118.5406 121.3907 120.0687 119.9934 119.1954 120.8112 120.0045 119.1864 120.809 120.0129 119.989 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 12 12 2 2 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 4 11 12 5 20 21 5 20 21 6 22 23 6 22 23 2 3 2 3 8 18 19 8 18 19 8 18 19 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 1 14 1 14 1 13 1 13 -0.1571 179.9977 90.0013 -89.9612 11.0093 -107.78 132.9344 -169.4455 71.7652 -47.5204 12.6802 -105.9975 134.9482 -166.8789 74.4434 -44.6109 -0.1536 -179.9991 179.3412 -0.5042 37.5603 159.4344 -79.5391 159.4886 -78.6372 42.3892 -79.5389 42.3353 163.3617 -30.0186 86.0765 -150.6073 -152.2102 -36.1151 87.2011 86.8484 -157.0565 -33.7403 -31.0034 84.9768 -151.7049 -153.1281 -37.1479 86.1704 85.8406 -158.1792 -34.8609 -179.9546 0.0808 0.0061 -179.9585 179.9519 -0.0789 -0.0089 179.9604 0.0017 -179.9798 179.9668 -0.0147 0.0038 179.9834 -179.9659 0.0137 -179.9205 -0.0065 0.0606 179.9747 179.9178 0.0037 -0.0615 -179.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 158 162 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= 7021 NPrTT= 35330 LenC2= 6174 LenP2D= 20477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.45D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00257 0.00609 0.00946 0.01737 0.01841 0.02116 0.02152 0.02157 0.02161 0.02209 0.02266 0.02356 0.02379 0.02684 0.02886 0.03110 0.04662 0.05018 0.05271 0.05665 0.05935 0.06259 0.06457 0.06610 0.06927 0.07185 0.08413 0.08746 0.08969 0.09929 0.11314 0.14774 0.15948 0.15983 0.16184 0.16777 0.20846 0.20896 0.21284 0.23137 0.24071 0.24190 0.24979 0.25132 0.26001 0.27334 0.28383 0.28676 0.30142 0.33831 0.34051 0.34117 0.34168 0.34344 0.34364 0.34429 0.34488 0.35066 0.35159 0.35273 0.35337 0.35778 0.36393 0.37451 0.42527 0.42865 0.43613 0.46555 0.47285 0.48420 0.49654 0.52162 0.68158 0.71195 RFO step: Lambda=-1.11898802D-07. 1 2 3 0.00233821 0.00000326 0.00000000 0.00000187 0.00000023 0.00000023 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 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 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 3.45122 2.70619 2.68511 2.37857 2.81102 2.80923 2.58073 2.93303 2.92629 2.08381 2.08906 2.92193 2.08352 2.08883 2.09191 2.08358 2.09287 2.08442 2.67614 2.67383 2.67228 2.06006 2.66382 2.06687 2.65772 2.06709 2.66267 2.06652 2.16023 1.97039 2.20598 2.10654 1.81036 1.97202 1.92043 1.95458 1.92000 1.88598 1.80554 1.97065 1.92285 1.95623 1.92044 1.88756 1.79808 1.92282 1.93337 1.95120 1.97671 1.88143 1.79740 1.92239 1.92455 1.95136 1.98699 1.88053 2.19038 1.89699 2.19581 2.19846 1.97471 2.10998 2.07394 2.10126 2.10797 2.09581 2.07971 2.10766 2.09145 2.09051 2.10122 2.07263 2.10394 2.10661 2.08265 2.07797 2.12256 0.00427 -3.13552 0.05774 -3.09322 0.17830 -1.90568 2.29735 -2.98879 1.21042 -0.86974 0.22908 -1.85450 2.35544 -2.88865 1.31096 -0.76229 0.00449 -3.13529 3.11877 -0.02101 0.65946 2.77797 -1.39281 2.77983 -1.38485 0.72755 -1.39378 0.72473 2.83713 -0.51118 1.55303 -2.60055 -2.64317 -0.57896 1.55064 1.54236 -2.67661 -0.54701 -0.53987 1.52351 -2.62346 -2.66807 -0.60469 1.53153 1.51408 -2.70572 -0.56950 3.13132 -0.01510 -0.00023 3.13653 -3.13248 0.00838 0.00028 3.14114 -0.00012 3.14150 -3.13686 0.00475 0.00003 -3.14126 -3.14082 0.00108 -3.14130 0.00043 0.00027 -3.14118 3.14135 -0.00039 -0.00055 3.14090 0.00004 -0.00009 -0.00009 -0.00005 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 0.00004 0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00003 0.00000 0.00011 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00009 -0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00020 -0.00021 -0.00006 0.00014 0.00002 0.00002 -0.00010 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00006 0.00003 0.00002 -0.00002 0.00003 0.00014 0.00008 -0.00001 -0.00006 0.00000 -0.00008 0.00002 0.00007 -0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00015 -0.00002 -0.00007 -0.00002 0.00003 -0.00006 -0.00010 -0.00004 0.00005 0.00003 0.00005 0.00001 -0.00002 -0.00005 -0.00004 0.00023 -0.00015 0.00002 -0.00007 0.00006 -0.00010 -0.00008 0.00019 -0.00001 -0.00019 0.00004 0.00015 0.00023 -0.00015 -0.00008 -0.00013 -0.00005 0.00018 0.00014 -0.00008 -0.00006 0.00023 -0.00011 -0.00011 -0.00004 -0.00008 0.00012 -0.00007 0.00018 -0.00011 -0.00169 -0.00153 0.00220 0.00256 -0.00103 -0.00127 -0.00124 -0.00257 -0.00280 -0.00278 0.00105 0.00114 0.00118 0.00249 0.00258 0.00262 0.00022 0.00037 -0.00143 -0.00127 0.00007 0.00002 0.00004 0.00013 0.00008 0.00010 -0.00001 -0.00006 -0.00004 0.00054 0.00058 0.00068 0.00048 0.00052 0.00062 0.00056 0.00059 0.00069 -0.00062 -0.00062 -0.00055 -0.00052 -0.00052 -0.00045 -0.00059 -0.00059 -0.00052 0.00031 0.00003 -0.00008 -0.00036 -0.00031 -0.00011 0.00003 0.00023 0.00003 0.00008 0.00031 0.00036 0.00008 0.00020 -0.00013 0.00000 0.00001 0.00008 -0.00004 0.00003 -0.00006 -0.00013 -0.00019 -0.00026 0.00010 0.00001 -0.00007 0.00000 -0.00003 0.00000 0.00003 0.00004 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00010 -0.00002 -0.00010 0.00011 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00005 0.00000 0.00006 0.00000 0.00004 0.00001 -0.00006 -0.00005 0.00000 -0.00002 0.00000 -0.00009 0.00006 0.00005 0.00005 -0.00002 -0.00003 -0.00005 0.00008 -0.00004 0.00009 0.00004 -0.00012 0.00000 -0.00009 0.00010 -0.00011 -0.00001 0.00012 -0.00002 0.00009 -0.00007 0.00005 -0.00013 0.00008 -0.00041 -0.00039 0.00226 0.00151 -0.00049 -0.00054 -0.00051 -0.00085 -0.00090 -0.00087 0.00045 0.00057 0.00053 0.00079 0.00092 0.00087 0.00026 0.00028 -0.00013 -0.00011 -0.00008 -0.00006 -0.00003 -0.00007 -0.00004 -0.00001 -0.00007 -0.00004 -0.00001 0.00033 0.00037 0.00027 0.00029 0.00034 0.00024 0.00035 0.00039 0.00030 -0.00021 -0.00028 -0.00024 -0.00021 -0.00029 -0.00025 -0.00021 -0.00028 -0.00024 -0.00057 -0.00055 0.00023 0.00025 0.00053 0.00039 -0.00018 -0.00031 -0.00011 -0.00010 -0.00013 -0.00012 0.00000 -0.00014 0.00014 0.00000 0.00001 -0.00007 0.00000 -0.00008 0.00005 0.00013 0.00018 0.00026 0.00007 -0.00018 -0.00028 -0.00005 0.00011 0.00002 0.00006 -0.00006 0.00001 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00003 0.00001 0.00018 0.00009 0.00000 -0.00009 0.00001 -0.00009 0.00001 0.00006 -0.00001 0.00007 -0.00004 -0.00008 0.00008 0.00017 0.00000 -0.00005 -0.00003 -0.00001 -0.00009 -0.00012 -0.00004 0.00008 0.00006 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00024 -0.00021 -0.00002 -0.00007 0.00004 -0.00010 -0.00017 0.00025 0.00004 -0.00013 0.00002 0.00011 0.00018 -0.00006 -0.00012 -0.00005 -0.00002 0.00006 0.00014 -0.00018 0.00004 0.00012 -0.00013 0.00001 -0.00006 0.00001 0.00005 -0.00002 0.00005 -0.00003 -0.00210 -0.00192 0.00445 0.00407 -0.00152 -0.00181 -0.00175 -0.00342 -0.00371 -0.00365 0.00150 0.00172 0.00171 0.00328 0.00350 0.00348 0.00048 0.00066 -0.00156 -0.00138 -0.00001 -0.00004 0.00001 0.00006 0.00004 0.00009 -0.00008 -0.00011 -0.00005 0.00087 0.00095 0.00095 0.00077 0.00086 0.00085 0.00090 0.00099 0.00099 -0.00083 -0.00090 -0.00079 -0.00073 -0.00081 -0.00070 -0.00080 -0.00087 -0.00076 -0.00026 -0.00052 0.00015 -0.00011 0.00021 0.00028 -0.00015 -0.00008 -0.00008 -0.00002 0.00018 0.00024 0.00007 0.00007 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 3.45129 2.70601 2.68483 2.37852 2.81113 2.80926 2.58079 2.93297 2.92630 2.08382 2.08905 2.92187 2.08352 2.08883 2.09185 2.08363 2.09288 2.08439 2.67614 2.67400 2.67236 2.06006 2.66373 2.06687 2.65763 2.06710 2.66273 2.06651 2.16031 1.97035 2.20590 2.10662 1.81054 1.97202 1.92038 1.95455 1.91999 1.88589 1.80542 1.97061 1.92293 1.95628 1.92044 1.88757 1.79812 1.92278 1.93337 1.95145 1.97650 1.88141 1.79733 1.92243 1.92446 1.95119 1.98724 1.88057 2.19025 1.89701 2.19593 2.19864 1.97465 2.10986 2.07390 2.10124 2.10803 2.09595 2.07954 2.10770 2.09157 2.09038 2.10123 2.07257 2.10395 2.10666 2.08263 2.07802 2.12253 0.00217 -3.13744 0.06220 -3.08915 0.17677 -1.90749 2.29560 -2.99221 1.20671 -0.87338 0.23059 -1.85278 2.35715 -2.88537 1.31446 -0.75880 0.00496 -3.13464 3.11721 -0.02239 0.65945 2.77793 -1.39280 2.77989 -1.38482 0.72764 -1.39385 0.72462 2.83708 -0.51031 1.55399 -2.59960 -2.64240 -0.57811 1.55150 1.54327 -2.67562 -0.54602 -0.54070 1.52261 -2.62425 -2.66880 -0.60549 1.53083 1.51329 -2.70659 -0.57026 3.13106 -0.01562 -0.00008 3.13642 -3.13227 0.00866 0.00013 3.14106 -0.00020 3.14148 -3.13668 0.00499 0.00010 -3.14119 -3.14081 0.00108 -3.14128 0.00045 0.00023 -3.14123 3.14133 -0.00039 -0.00057 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000021 0.008658 0.002338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.138620e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 9 10 9 7 8 9 6 7 16 17 8 18 19 20 21 22 23 11 12 13 24 14 25 15 26 15 27 1.8263 1.4321 1.4209 1.2587 1.4875 1.4866 1.3657 1.5521 1.5485 1.1027 1.1055 1.5462 1.1026 1.1054 1.107 1.1026 1.1075 1.103 1.4162 1.4149 1.4141 1.0901 1.4096 1.0937 1.4064 1.0939 1.409 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 8 6 6 6 7 7 16 5 5 5 8 8 18 4 4 4 5 5 20 4 4 4 6 6 22 2 2 3 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 9 9 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 3 4 4 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 13 14 14 123.7721 112.895 126.3933 120.6956 103.7263 112.9884 110.0324 111.9894 110.0077 108.0585 103.4497 112.9101 110.1709 112.0835 110.0332 108.1491 103.0223 110.1697 110.774 111.7957 113.2573 107.7981 102.9835 110.145 110.2689 111.8046 113.8461 107.7467 125.4996 108.6895 125.8108 125.9624 113.1427 120.8927 118.8283 120.3934 120.7777 120.081 119.1589 120.7601 119.8311 119.7776 120.3913 118.7531 120.5471 120.6997 119.3271 119.0591 121.6138 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 12 12 2 2 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 4 11 12 5 20 21 5 20 21 6 22 23 6 22 23 2 3 2 3 8 18 19 8 18 19 8 18 19 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 1 14 1 14 1 13 1 0.2447 -179.6519 3.3084 -177.2282 10.2156 -109.1875 131.6283 -171.2449 69.352 -49.8322 13.1256 -106.2548 134.9569 -165.5072 75.1124 -43.6759 0.2571 -179.6391 178.6924 -1.2038 37.7845 159.1659 -79.8023 159.2723 -79.3462 41.6855 -79.8575 41.5239 162.5557 -29.2883 88.9822 -149.0004 -151.4426 -33.1721 88.8453 88.371 -153.3586 -31.3412 -30.9325 87.2907 -150.3131 -152.8691 -34.646 87.7503 86.7505 -155.0263 -32.63 179.4116 -0.8651 -0.0134 179.7099 -179.4778 0.4802 0.016 179.9741 -0.0068 179.9944 -179.729 0.2722 0.0016 -179.9807 -179.9558 0.062 -179.9833 0.0248 0.0155 -179.9764 179.986 -0.0221 -0.0318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57619999999991 AuxInfo=1/0/N:5,6,13,14,11,12,7,8,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:27ClOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s2s3s4;s2;s10;s10;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.868222 0.000000 6.230129 2.322936 0.000000 7.910665 2.300429 2.310242 0.000000 10.051644 4.205638 4.637918 2.353388 0.000000 10.224930 4.595313 4.296688 2.349897 1.524528 0.000000 8.618774 2.750564 3.660058 1.457595 1.521837 2.384270 0.000000 8.983570 3.685437 2.873212 1.454276 2.382294 1.521225 2.404851 0.000000 6.557569 1.396527 1.229662 1.384312 3.697969 3.678563 2.528181 2.495000 0.000000 4.470066 1.398156 2.666388 3.562556 5.594308 5.894612 4.148715 4.829728 2.341359 0.000000 3.999955 2.383829 3.273754 4.356415 6.415392 6.567437 4.955972 5.538994 3.154485 1.375020 0.000000 3.999730 2.383830 3.275211 4.356145 6.312076 6.692226 4.954369 5.544706 3.154141 1.375032 2.415848 0.000000 2.703241 3.655489 4.260542 5.664675 7.775852 7.902886 6.317872 6.791686 4.381951 2.381143 1.394979 2.789769 0.000000 2.703026 3.655268 4.261443 5.664246 7.690617 8.006678 6.316402 6.796126 4.381477 2.380922 2.789569 1.394786 2.415945 0.000000 1.720758 4.147464 4.676838 6.216155 8.334106 8.540643 6.898016 7.340272 4.881010 2.749308 2.415937 2.416014 1.394797 1.394923 0.000000 10.798234 4.932825 5.599151 3.292743 1.093303 2.196913 2.189753 3.355981 4.598999 6.329829 7.063754 7.116318 8.445394 8.489202 9.077940 0.000000 10.313924 4.581976 4.951707 2.827338 1.096711 2.157078 2.158877 2.774765 4.074642 5.923542 6.912854 6.422751 8.220590 7.812724 8.614106 1.774966 0.000000 11.129489 5.576339 5.061518 3.292317 2.196710 1.093218 3.357415 2.189249 4.580776 6.852028 7.571819 7.555295 8.881205 8.866905 9.461477 2.701189 2.436228 0.000000 10.427246 4.880952 4.640855 2.815601 2.157095 1.096625 2.776825 2.158765 4.036331 6.148462 6.612678 7.115707 7.962497 8.384743 8.757214 2.436786 3.049252 1.775326 0.000000 8.599178 2.874799 4.026814 2.073115 2.178551 2.860999 1.095400 3.028718 2.892879 4.202782 4.744065 5.222326 6.133020 6.509843 6.895615 2.430405 3.053936 3.909163 2.830581 0.000000 8.322623 2.602674 3.977075 2.112132 2.193447 3.328657 1.093885 3.227850 2.793973 3.925959 4.910666 4.522188 6.202041 5.899004 6.618660 2.747895 2.397878 4.188546 3.838064 1.782721 0.000000 9.131814 4.086333 3.050427 2.069519 2.848082 2.177296 3.014220 1.095460 2.871450 5.132238 6.005243 5.593908 7.169867 6.828810 7.529333 3.898024 2.814657 2.433471 3.055835 3.854774 3.579150 0.000000 8.890725 4.032725 2.734747 2.108760 3.333292 2.196711 3.238765 1.093849 2.730770 4.997289 5.485224 5.801476 6.670923 6.933101 7.313716 4.195888 3.837546 2.744725 2.407848 3.612557 4.121195 1.781158 0.000000 4.857314 2.625913 3.467704 4.251746 6.192813 6.258193 4.773891 5.370744 3.248667 2.150262 1.085326 3.398961 2.154164 3.874894 3.399827 6.742521 6.842722 7.296770 6.130505 4.355481 4.914450 6.012299 5.224198 0.000000 4.857107 2.625780 3.470031 4.251087 6.000944 6.488774 4.770763 5.381046 3.247924 2.150217 3.398937 1.085364 3.875132 2.154167 3.400019 6.839902 5.933157 7.266087 7.060939 5.238498 4.199560 5.259714 5.799633 4.294509 0.000000 2.866795 4.527120 5.018893 6.425442 8.516541 8.565317 7.068969 7.495850 5.189653 3.364465 2.146330 3.876659 1.086968 3.406403 2.163350 9.131744 9.048772 9.559116 8.507682 6.759916 7.040696 7.957889 7.265869 2.468773 4.962011 0.000000 2.866375 4.526939 5.020375 6.424900 8.377344 8.735873 7.066762 7.503161 5.189069 3.364315 3.876559 2.146143 3.406464 1.087069 2.163525 9.204131 8.378892 9.535513 9.203707 7.362422 6.559374 7.403027 7.691768 4.961874 2.468726 4.313915 0.000000 2.2748655 0.1917940 0.1897129 -9.96513 -9.96039 -9.93144 -9.93063 -9.91742 -9.91740 -9.91413 -9.91410 -9.90605 -9.90568 -9.18760 -7.01293 -6.99946 -6.99890 -1.02901 -0.94349 -0.88080 -0.83228 -0.77932 -0.73722 -0.69984 -0.68518 -0.67166 -0.60709 -0.57750 -0.55959 -0.54243 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22405 0.97425 1.01006 1.08713 0.92250 1.78362 1.80189 1.80356 0.22822 0.22757 0.22690 0.68743 0.91071 0.93780 0.53222 0.95010 0.95139 1.13224 0.85942 0.93710 0.90582 1.01123 1.15780 1.30328 0.19215 0.35179 0.47659 1.13246 0.85922 0.97018 0.84382 1.26182 1.07114 1.07406 0.39623 0.25437 0.38876 1.15911 0.83115 0.81970 0.65657 0.95012 0.96339 1.19758 0.06859 0.09564 0.40741 1.17423 0.81423 0.72580 0.61273 0.87294 0.88433 0.93213 0.09981 0.10889 0.22652 1.17423 0.81424 0.72596 0.61388 0.89972 0.86152 0.92851 0.14787 0.06936 0.21652 1.17427 0.81426 0.73754 0.60090 0.88096 0.82318 0.95501 0.06915 0.09005 0.22860 1.17427 0.81426 0.73743 0.60028 0.81414 0.88834 0.95758 0.04308 0.11991 0.22265 1.17441 0.81438 0.79496 0.12611 0.86064 0.83661 0.81230 0.09034 0.09798 0.15163 1.17435 0.81393 0.77697 0.26571 0.75764 0.84980 0.96936 -0.07198 0.15921 -0.13856 1.17432 0.81404 0.75521 0.51367 0.92647 0.78583 0.93693 0.06950 0.21311 0.15900 1.17432 0.81404 0.75523 0.51363 0.92636 0.79154 0.93149 0.06877 0.22833 0.14458 1.17435 0.81408 0.75383 0.49953 0.92041 0.78962 0.92328 0.00911 0.22203 0.06147 1.17435 0.81408 0.75384 0.49934 0.92076 0.78597 0.92656 0.01080 0.19935 0.08257 1.17435 0.81400 0.75291 0.61408 0.79945 0.84780 0.95986 -0.05683 0.23092 0.05096 0.51736 0.24419 0.51771 0.25682 0.51723 0.24332 0.51765 0.25645 0.51978 0.25084 0.51834 0.23338 0.51933 0.24817 0.51703 0.22672 0.51497 0.22899 0.51498 0.22912 0.51572 0.22994 0.51568 0.23006 -4.0610 -2.0382 0.4884 4.5700 -85.4379 -100.2421 -86.1103 0.2040 -0.1092 3.7054 5.1588 -9.6453 4.4865 0.2040 -0.1092 3.7054 -197.8921 -11.4701 1.8850 -38.0177 -1.0374 -0.3637 -15.6165 -3.2427 1.6906 6.1882 -6499.9683 -440.8639 -330.2801 -51.5575 14.2260 -37.5108 0.8508 9.4410 9.2487 -1150.3804 -1079.6097 -133.8719 8.0364 -0.5433 -13.4293 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 0 213.57619999999991 AuxInfo=1/0/N:5,6,13,14,11,12,7,8,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:27ClOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s2s3s4;s2;s10;s10;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036423 0.000000 6.995391 2.393428 0.000000 8.242320 2.273587 2.336854 0.000000 10.188695 4.190577 4.685269 2.376711 0.000000 10.583870 4.585922 4.315264 2.373513 1.552091 0.000000 8.667533 2.711820 3.718696 1.487529 1.548525 2.438753 0.000000 9.502987 3.689923 2.872675 1.486582 2.432317 1.546220 2.478564 0.000000 7.024609 1.432055 1.258688 1.365666 3.710568 3.671753 2.547239 2.479453 0.000000 4.622947 1.420900 2.956979 3.632852 5.606794 5.972690 4.113218 4.966970 2.516346 0.000000 4.119808 2.527410 2.877085 4.378533 6.598456 6.704161 5.192444 5.480861 3.049672 1.416151 0.000000 4.106973 2.366707 4.343853 4.615545 6.225794 6.856172 4.693109 6.054677 3.727424 1.414928 2.462739 0.000000 2.798120 3.782341 4.244202 5.772175 7.940315 8.105615 6.491297 6.894926 4.457782 2.436479 1.414109 2.824592 0.000000 2.796518 3.682961 5.349870 5.955591 7.634510 8.231712 6.101708 7.359297 4.948805 2.447140 2.848570 1.409633 2.457817 0.000000 1.826306 4.211044 5.287424 6.419126 8.373023 8.760813 6.857141 7.698947 5.219969 2.796642 2.440559 2.425549 1.406406 1.409024 0.000000 10.807021 4.915243 5.649522 3.320153 1.102707 2.227507 2.211931 3.410902 4.616244 6.304726 7.390900 6.762038 8.691595 8.164774 9.013483 0.000000 10.490277 4.590808 5.022256 2.865349 1.105481 2.192392 2.188935 2.834795 4.109626 5.965251 6.940048 6.562228 8.264994 7.951334 8.690123 1.787124 0.000000 11.563022 5.578081 5.083207 3.322974 2.226420 1.102551 3.415638 2.210943 4.580758 6.955408 7.626482 7.868040 9.037300 9.241347 9.741157 2.738291 2.469864 0.000000 10.753871 4.873184 4.655065 2.847589 2.194079 1.105362 2.842524 2.187143 4.031786 6.215427 6.934272 7.070314 8.309250 8.423014 8.950721 2.474246 3.091336 1.787927 0.000000 8.532476 2.837865 4.118288 2.138627 2.212763 2.948491 1.106990 3.143429 2.943189 4.126915 5.263398 4.558560 6.490385 5.936202 6.757135 2.443575 3.083737 3.998722 2.939329 0.000000 8.253382 2.586989 4.048596 2.142868 2.227549 3.383879 1.102584 3.294002 2.835370 3.861240 5.066336 4.218864 6.269030 5.610044 6.479584 2.788271 2.426395 4.244680 3.910330 1.785293 0.000000 9.776232 4.143678 3.078123 2.137872 2.926624 2.211218 3.121370 1.107497 2.900458 5.338895 5.751331 6.458589 7.143226 7.723726 7.998481 3.980469 2.910504 2.449383 3.087038 3.990064 3.682895 0.000000 9.521680 4.026788 2.701828 2.136046 3.388195 2.233044 3.307878 1.103028 2.697326 5.151949 5.439026 6.355246 6.829256 7.578779 7.760887 4.254279 3.906595 2.787961 2.439741 3.730491 4.184887 1.785478 0.000000 4.981182 2.810003 2.180694 4.142966 6.487535 6.357386 5.219733 5.003017 2.781636 2.180827 1.090137 3.449694 2.183065 3.938680 3.433410 7.362173 6.824903 7.206018 6.598897 5.389203 5.258906 5.207580 4.812374 0.000000 4.978191 2.530815 4.826452 4.552162 5.777826 6.613995 4.281099 6.037189 3.961012 2.169408 3.444673 1.093739 3.918147 2.181831 3.425920 6.181042 6.108009 7.627674 6.825264 4.077347 3.687808 6.488017 6.477395 4.341056 0.000000 2.927092 4.690808 4.694399 6.506537 8.765544 8.794273 7.367691 7.492875 5.151366 3.430318 2.175465 3.918424 1.093857 3.446127 2.175102 9.564115 9.081305 9.682131 8.990145 7.398754 7.209136 7.682890 7.311191 2.515225 5.012003 0.000000 2.928820 4.545996 6.385047 6.789366 8.267420 8.995506 6.749677 8.233867 5.888348 3.441770 3.942106 2.179416 3.447551 1.093553 2.180487 8.700641 8.568009 10.013397 9.172004 6.520479 6.171131 8.615986 8.514793 5.032222 2.524815 4.347157 0.000000 2.0904279 0.1862565 0.1721179 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= 173 173 173 173 173 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 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= 7021 NPrTT= 35330 LenC2= 6116 LenP2D= 20205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.43D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1090.41148712313 -1090.35537649049 0.056110632637 -1090.61177126038 -0.256394769890 -1090.52827557409 0.083495686296 -1090.69102063469 -0.162745060605 -1090.72527392134 -0.034253286653 -1090.72566840438 -0.000394483032 -1090.72589288772 -0.000224483348 -1090.72590577792 -0.000012890197 -1090.72606001388 -0.000154235959 -1090.72605875174 0.000001262138 -1090.72606050627 -0.000001754532 -1090.72606048707 0.000000019208 -1090.72606051925 -0.000000032181 -1090.72606052130 -0.000000002048 -1090.72606052145 -0.000000000158 -1090.72606052147 -0.000000000020 -1090.72606052146 0.000000000018 -1090.72606052 18 1.087454648710e+03 -4.648683547565e+03 1.428554085860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59772559e+00 -8.01890535e-01 1.92133009e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.045405292 0.008146735 -0.001746329 -0.014587720 -0.018950762 0.004470810 0.017343418 0.036400690 -0.008371063 0.024407161 -0.005459578 0.001353646 -0.006184206 -0.005829103 -0.003545444 -0.006741596 0.002998030 0.004603728 0.008350790 -0.013031518 0.005678371 0.003329773 0.016080580 -0.006898669 -0.046694227 -0.010512625 0.002460981 -0.014043579 -0.004814601 0.000996254 0.009257278 0.004531974 0.017522999 0.009220060 -0.003837592 -0.017575261 0.005153572 0.003242167 0.013361858 0.005375105 -0.003100158 -0.013447044 -0.029320311 -0.005207972 0.001059675 -0.002902610 -0.004445459 0.002714049 -0.001367917 -0.002302860 -0.005526888 -0.004446943 0.003075335 -0.002340738 -0.001454286 0.002017236 0.005724309 -0.000375231 -0.008225276 0.007509272 0.003018397 -0.005816911 -0.000847098 -0.003903996 0.007263968 -0.007617707 0.001408195 0.006393638 0.000777200 -0.004405557 0.000702936 0.003603354 -0.004339357 -0.000990263 -0.003589077 0.004240551 0.001657558 0.003279407 0.004257945 0.000013830 -0.003610593 0.046694227 0.011691146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.74491272365 -1090.74495347529 -0.000040751644 -1090.74495320581 0.000000269483 -1090.74495363360 -0.000000427788 -1090.74495370724 -0.000000073641 -1090.74495371321 -0.000000005973 -1090.74495371344 -0.000000000226 -1090.74495371348 -0.000000000040 -1090.74495371351 -0.000000000032 -1090.74495371 9 1.086400438689e+03 -4.599596275088e+03 1.404631353841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97452 1.01050 1.08682 0.92859 1.78177 1.80312 1.80270 0.22894 0.22743 0.22781 0.65630 0.92644 0.91733 0.56758 0.97531 0.98278 1.13229 0.85941 0.94119 0.89967 0.99993 1.18817 1.25769 0.21063 0.37758 0.46543 1.13251 0.85920 0.97111 0.85945 1.27261 1.04169 1.07275 0.42440 0.26839 0.38453 1.15917 0.83110 0.82258 0.67477 0.95080 0.98625 1.15030 0.07120 0.14074 0.36998 1.17429 0.81425 0.72455 0.63209 0.85228 0.90825 0.90073 0.08922 0.19579 0.15452 1.17429 0.81426 0.72457 0.63300 0.89790 0.86596 0.89828 0.15783 0.12567 0.15359 1.17435 0.81427 0.73708 0.62071 0.88915 0.80324 0.93199 0.07952 0.08319 0.21814 1.17434 0.81426 0.73643 0.62152 0.78203 0.88948 0.95534 0.04649 0.09673 0.23915 1.17448 0.81434 0.79698 0.14718 0.84155 0.82798 0.80912 0.07836 0.08885 0.14978 1.17446 0.81406 0.77508 0.30039 0.73218 0.93874 0.85625 -0.06770 -0.04724 0.14047 1.17435 0.81411 0.75330 0.53826 0.91528 0.90951 0.80213 -0.00701 0.17413 0.22414 1.17436 0.81410 0.75144 0.54883 0.91788 0.89590 0.81041 0.07304 0.17648 0.23021 1.17438 0.81408 0.75294 0.53457 0.91838 0.89499 0.80128 0.01681 0.08815 0.19864 1.17438 0.81413 0.75441 0.51140 0.91444 0.89774 0.80416 0.00806 0.10597 0.19770 1.17449 0.81401 0.74948 0.64592 0.74472 0.92932 0.86215 -0.04354 0.04114 0.19913 0.51337 0.25343 0.51384 0.25961 0.51328 0.25262 0.51371 0.25966 0.51384 0.25365 0.51382 0.23891 0.51344 0.25211 0.51231 0.23162 0.50358 0.18369 0.51156 0.23298 0.51115 0.23409 0.51153 0.23253 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 O O N C C C C C C C C C C C H H H H H H H H H H H H -0.065791 -0.331979 -0.286638 -0.156882 -0.445994 -0.445345 -0.351644 -0.355784 0.271390 0.383305 -0.298213 -0.392659 -0.194224 -0.182379 -0.116827 0.233206 0.226555 0.234095 0.226625 0.232514 0.247265 0.234455 0.256072 0.312723 0.255459 0.254761 0.255938 0.00000 -2.08178018e+00 -8.32928630e-01 -3.64643444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2914 -2.1171 -0.9268 5.7740 -89.0698 -93.4076 -95.1373 2.4257 0.6923 1.9141 3.4684 -0.8694 -2.5990 2.4257 0.6923 1.9141 -248.4060 -13.3221 -16.7869 -21.1962 7.7145 -4.2598 -37.1463 -0.7526 -12.8237 11.9457 -7040.9355 -605.2360 -251.9815 125.3786 11.7710 128.5740 -108.9974 13.6850 -117.4042 -1180.1905 -1191.2737 -139.3725 -0.1456 4.7077 41.8758 0 -1090.7449537 6.434E-9 3.759E-5 2.5786816,-0.6463704,-1.9323112,1.8034799,0.5147055,1.4230755 C01 [X(C11H12Cl1N1O2)] -2.0817802 -0.8329286 -0.3646434 @ 0.000044037 -0.000001108 -0.000004783 0.000059597 0.000073031 0.000061227 -0.000031755 -0.000036432 -0.000028813 -0.000014098 0.000007061 -0.000030049 0.000013787 0.000002066 0.000014990 0.000013976 0.000008139 -0.000000006 -0.000013212 -0.000009548 0.000021703 -0.000021708 -0.000005334 0.000008226 0.000087452 -0.000036451 -0.000015068 -0.000187423 0.000074719 0.000026533 0.000005291 -0.000001028 -0.000008298 0.000110810 -0.000048651 -0.000019174 0.000080665 -0.000049512 -0.000036555 -0.000048225 -0.000035367 -0.000020346 -0.000060890 0.000071547 0.000035633 -0.000001534 -0.000007193 0.000010317 -0.000004945 -0.000016408 0.000000657 -0.000004201 -0.000001870 -0.000000891 -0.000001093 0.000007189 0.000003771 0.000014039 -0.000000522 0.000003331 -0.000005091 -0.000009189 -0.000003753 -0.000008535 -0.000011274 -0.000019476 0.000007728 0.000012806 -0.000016216 -0.000004515 0.000002387 -0.000007352 -0.000017184 -0.000003986 0.000018958 -0.000016009 0.000015040 -0.000008053 0.000003036 -0.000000111 0.000013487 213.57619999999991 AuxInfo=1/0/N:5,6,13,14,11,12,7,8,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:27ClOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s2s3s4;s2;s10;s10;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000074474 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:5,6,13,14,11,12,7,8,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:27ClOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s2s3s4;s2;s10;s10;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18614.inp" -scrdir="/scratch/" chk=000074474-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074474 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000257 0.000058 0.097234 0.033228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.817742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.8195322695 182 420 182 59 59 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 0 213.57619999999991 AuxInfo=1/0/N:5,6,13,14,11,12,7,8,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:27ClOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s2s3s4;s2;s10;s10;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036424 0.000000 6.995390 2.393428 0.000000 8.242319 2.273586 2.336855 0.000000 10.188695 4.190576 4.685269 2.376711 0.000000 10.583871 4.585922 4.315264 2.373514 1.552092 0.000000 8.667533 2.711820 3.718696 1.487529 1.548525 2.438754 0.000000 9.502987 3.689923 2.872676 1.486583 2.432317 1.546220 2.478564 0.000000 7.024608 1.432054 1.258688 1.365666 3.710569 3.671754 2.547240 2.479454 0.000000 4.622947 1.420901 2.956979 3.632852 5.606794 5.972690 4.113218 4.966971 2.516346 0.000000 4.119808 2.527409 2.877085 4.378533 6.598455 6.704161 5.192444 5.480861 3.049672 1.416151 0.000000 4.106972 2.366707 4.343853 4.615545 6.225794 6.856173 4.693110 6.054678 3.727423 1.414928 2.462739 0.000000 2.798120 3.782341 4.244202 5.772175 7.940314 8.105615 6.491297 6.894926 4.457781 2.436479 1.414109 2.824591 0.000000 2.796518 3.682961 5.349870 5.955590 7.634510 8.231712 6.101708 7.359297 4.948804 2.447140 2.848570 1.409632 2.457817 0.000000 1.826306 4.211044 5.287424 6.419126 8.373023 8.760813 6.857142 7.698947 5.219969 2.796642 2.440559 2.425549 1.406406 1.409024 0.000000 10.807021 4.915242 5.649522 3.320153 1.102707 2.227506 2.211931 3.410902 4.616244 6.304726 7.390899 6.762038 8.691595 8.164773 9.013483 0.000000 10.490276 4.590808 5.022256 2.865349 1.105481 2.192391 2.188935 2.834794 4.109625 5.965251 6.940047 6.562228 8.264993 7.951334 8.690123 1.787125 0.000000 11.563022 5.578080 5.083207 3.322974 2.226420 1.102551 3.415637 2.210942 4.580758 6.955408 7.626481 7.868040 9.037300 9.241346 9.741157 2.738291 2.469863 0.000000 10.753871 4.873184 4.655065 2.847589 2.194079 1.105362 2.842524 2.187144 4.031787 6.215428 6.934272 7.070314 8.309250 8.423014 8.950721 2.474245 3.091336 1.787927 0.000000 8.532476 2.837864 4.118288 2.138627 2.212763 2.948492 1.106990 3.143429 2.943189 4.126915 5.263398 4.558561 6.490385 5.936202 6.757135 2.443574 3.083737 3.998722 2.939329 0.000000 8.253382 2.586989 4.048596 2.142868 2.227548 3.383879 1.102584 3.294002 2.835371 3.861241 5.066336 4.218865 6.269030 5.610044 6.479584 2.788271 2.426395 4.244680 3.910330 1.785293 0.000000 9.776232 4.143678 3.078123 2.137872 2.926624 2.211218 3.121370 1.107497 2.900458 5.338895 5.751330 6.458589 7.143226 7.723726 7.998481 3.980470 2.910503 2.449382 3.087039 3.990064 3.682895 0.000000 9.521680 4.026788 2.701828 2.136047 3.388195 2.233044 3.307878 1.103028 2.697327 5.151950 5.439026 6.355247 6.829256 7.578780 7.760888 4.254279 3.906595 2.787960 2.439741 3.730491 4.184887 1.785478 0.000000 4.981181 2.810004 2.180694 4.142967 6.487535 6.357387 5.219734 5.003017 2.781636 2.180827 1.090137 3.449694 2.183065 3.938680 3.433410 7.362174 6.824903 7.206018 6.598897 5.389204 5.258907 5.207580 4.812375 0.000000 4.978191 2.530815 4.826451 4.552161 5.777826 6.613996 4.281099 6.037189 3.961011 2.169407 3.444673 1.093739 3.918147 2.181831 3.425920 6.181042 6.108009 7.627674 6.825263 4.077347 3.687808 6.488017 6.477395 4.341057 0.000000 2.927092 4.690809 4.694398 6.506537 8.765544 8.794273 7.367691 7.492875 5.151366 3.430319 2.175466 3.918424 1.093857 3.446127 2.175102 9.564115 9.081305 9.682131 8.990145 7.398754 7.209137 7.682890 7.311192 2.515225 5.012003 0.000000 2.928821 4.545996 6.385047 6.789365 8.267419 8.995506 6.749676 8.233867 5.888347 3.441769 3.942106 2.179416 3.447551 1.093553 2.180488 8.700640 8.568009 10.013397 9.172003 6.520479 6.171131 8.615986 8.514793 5.032223 2.524815 4.347157 0.000000 C11H12ClNO2 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 0 213.57619999999991 AuxInfo=1/0/N:5,6,13,14,11,12,7,8,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:27ClOO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s2s3s4;s2;s10;s10;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0904279 0.1862565 0.1721179 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= 7021 NPrTT= 35330 LenC2= 6116 LenP2D= 20205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.43D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 171 171 171 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1090.45631395783 -1090.34705349513 0.109260462703 -1090.61617204626 -0.269118551127 -1090.57740223832 0.038769807936 -1090.71110056023 -0.133698321911 -1090.74384963863 -0.032749078398 -1090.74444673597 -0.000597097342 -1090.74475565756 -0.000308921584 -1090.74476698581 -0.000011328258 -1090.74491574438 -0.000148758566 -1090.74491459207 0.000001152306 -1090.74491628216 -0.000001690089 -1090.74491624082 0.000000041338 -1090.74491631432 -0.000000073497 -1090.74491631936 -0.000000005044 -1090.74491631979 -0.000000000421 -1090.74491631978 0.000000000010 -1090.74491631978 -0.000000000003 -1090.74491632 18 1.086400642962e+03 -4.599596517493e+03 1.404631425941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741822. 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= 16653 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= 8.64D-15 1.19D-09 XBig12= 3.41D+02 1.27D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 8.96D+01 2.52D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 5.81D-01 1.58D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 7.63D-04 5.63D-03. 59 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 1.79D-07 4.20D-05. 10 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 1.53D-11 5.17D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 2.81D-15 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.472 1.304 131.970 0.458 -0.116 71.251 341.727 8.330 270.841 1.698 -1.487 111.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1169.400S Tue Jun 6 16:24:11 2017 -100.69823 -18.81522 -18.74850 -14.04153 -10.04879 -9.97897 -9.96373 -9.94578 -9.94362 -9.92308 -9.92047 -9.91934 -9.91685 -9.91622 -9.91299 -9.17726 -7.00300 -6.98926 -6.98900 -1.01448 -0.93969 -0.87890 -0.80732 -0.76128 -0.73713 -0.69272 -0.68627 -0.67076 -0.61013 -0.57521 -0.55866 -0.54276 -0.51564 -0.49675 -0.46331 -0.44588 -0.43044 -0.41550 -0.41011 -0.40100 -0.39550 -0.38973 -0.37888 -0.37746 -0.36605 -0.34820 -0.34443 -0.33222 -0.32605 -0.32494 -0.31157 -0.30988 -0.30394 -0.26716 -0.26483 -0.23915 -0.22908 -0.21719 -0.20245 -0.04960 -0.04457 -0.01056 -0.00534 0.04614 0.07113 0.07807 0.09047 0.09354 0.09579 0.10986 0.11843 0.12082 0.13312 0.14189 0.14621 0.15268 0.16428 0.17026 0.17889 0.18873 0.19473 0.20227 0.20540 0.21790 0.22743 0.23095 0.24443 0.25842 0.26600 0.27092 0.27728 0.28439 0.30011 0.30302 0.31257 0.32788 0.33359 0.34328 0.34695 0.35623 0.36058 0.36158 0.37671 0.37890 0.38485 0.38866 0.40076 0.40478 0.41719 0.41920 0.42854 0.43401 0.44848 0.45500 0.46585 0.48240 0.50336 0.50658 0.52816 0.57476 0.59176 0.60609 0.61297 0.62698 0.65563 0.68630 0.68891 0.70516 0.72917 0.74994 0.76019 0.78595 0.81035 0.81508 0.86792 0.87643 0.89784 0.90713 0.92206 0.93906 0.94352 0.95775 0.98466 0.99743 0.99960 1.03579 1.05205 1.07616 1.08851 1.09628 1.10258 1.17282 1.18019 1.18285 1.21977 1.27295 1.28933 1.35246 1.41615 1.43380 1.47876 1.69659 1.73267 5.87938 5.91041 5.91432 8.80658 22.25817 22.37605 22.48280 22.50237 22.55324 22.56217 22.59862 22.61191 22.64234 22.68059 22.76151 31.50145 41.51985 41.55033 217.70765 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 O O N C C C C C C C C C C C H H H H H H H H H H H H -0.065736 -0.331957 -0.286633 -0.156731 -0.445795 -0.445253 -0.351712 -0.356020 0.271432 0.383192 -0.298171 -0.392606 -0.194184 -0.182380 -0.116869 0.233158 0.226491 0.234073 0.226591 0.232480 0.247226 0.234486 0.256095 0.312727 0.255434 0.254734 0.255930 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 Cl O O N C C C C C C C C C C C -0.065736 -0.331957 -0.286633 -0.156731 0.013854 0.015411 0.127994 0.134561 0.271432 0.383192 0.014555 -0.137173 0.060550 0.073549 -0.116869 0.00000 -2.04414358e+00 -9.88255700e-01 6.58126179e-02 2.24472064e+02 1.30445398e+00 1.31969929e+02 4.58104035e-01 -1.15882828e-01 7.12507946e+01 -11.6946 -8.0219 -0.0011 0.0018 0.0020 2.7713 13.4287 30.1896 67.3128 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 11.1148 30.1292 67.2939 76.5764 104.6832 140.9691 174.3556 221.8182 235.8166 240.7742 294.8632 324.2957 343.5961 412.6724 416.3929 496.7534 501.6123 567.1834 616.5376 639.9900 677.6539 696.3324 700.9677 756.9916 804.3698 815.6222 834.5747 853.3323 864.2489 911.0039 920.4580 944.5985 966.8376 968.5430 993.9943 1001.8692 1060.6681 1070.2326 1104.8103 1118.3579 1153.1633 1160.4878 1164.9749 1181.5472 1199.8584 1218.9404 1243.5089 1285.0848 1303.5616 1313.2998 1322.7002 1340.9231 1356.9603 1368.4473 1398.0183 1466.5465 1468.8213 1473.8600 1490.9080 1498.1447 1583.4157 1598.9708 1666.4706 2988.7409 2992.9883 3012.2322 3014.0783 3068.2368 3069.3511 3083.4127 3096.6419 3159.2795 3166.2379 3179.4688 3208.2123 4.1636 5.1763 3.4026 5.0173 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