Gaussian 09 GINC-KIMIK2068 CBGUSER 000184527 EM64L-G09RevD.01 13-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 285.5957999999998 0 1 AuxInfo=1/0/N:9,10,11,19,17,18,20,15,16,12,13,8,14,1,7,2,3,4,5,6/E:(2,3)(10,11)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30ClO1O1O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;;s9;s9;s2s8s10;s3s8s11;s4s8;s14;s7s15;s15;s16;s17;s1s18s19;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29051.inp" -scrdir="/scratch/" chk=000184527.chk nprocshared=4 mem=3GB #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 000184527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 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 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 1 2 3 4 5 6 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 14 15 15 16 17 17 18 18 19 19 20 12 13 14 7 7 16 12 13 14 21 10 11 22 23 12 24 25 13 26 27 15 16 17 18 19 28 20 29 20 30 1.7166 1.2029 1.2095 1.1998 1.2226 1.2115 1.4938 1.5334 1.5229 1.5265 1.137 1.5261 1.5286 1.1106 1.1091 1.5113 1.1133 1.1113 1.5072 1.1108 1.1126 1.5125 1.3988 1.405 1.4018 1.3955 1.0986 1.3964 1.0949 1.3996 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 12 12 12 13 13 14 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 13 13 26 2 2 8 3 3 8 4 4 8 14 14 16 7 7 15 15 15 19 16 16 20 17 17 20 1 1 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 16 16 13 14 21 14 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 8 10 10 8 11 11 8 15 15 16 17 17 15 18 18 19 28 28 20 29 29 20 30 30 18 19 19 125.7236 116.3804 117.8462 115.1236 111.6915 104.4538 109.6075 107.0519 108.5039 111.2671 110.054 109.89 110.035 109.8154 105.6275 112.7918 110.3033 110.9887 108.9266 108.6953 104.8044 111.3778 110.8047 110.4465 109.4148 109.4986 105.1051 121.5271 122.2503 116.095 121.0129 122.3159 116.6323 124.1058 121.1084 114.6786 124.5773 116.4075 118.9532 121.8664 116.6664 121.4516 120.6472 119.1794 120.1666 118.1478 120.934 120.9172 119.0331 120.4885 120.4774 118.9785 119.3077 121.7133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5 5 6 6 13 13 14 14 21 21 12 12 14 14 21 21 12 12 13 13 21 21 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 24 24 25 25 9 9 26 26 27 27 4 4 8 8 14 14 17 17 14 14 16 16 7 7 15 15 15 15 28 28 16 16 29 29 17 17 30 30 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 18 15 18 2 10 2 10 2 10 3 11 3 11 3 11 4 15 4 15 4 15 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 2 8 2 8 2 8 3 8 3 8 3 8 16 17 16 17 7 18 7 18 19 28 19 28 20 29 20 29 20 30 20 30 1 19 1 19 1 18 1 18 -51.2183 127.3618 131.2018 -50.218 150.1457 -33.8732 24.3132 -159.7056 -92.7678 83.2134 -146.2863 35.932 -19.3872 162.8311 98.1072 -79.6745 37.9068 -145.8319 -90.9043 85.357 152.5137 -31.225 -55.5669 -177.6128 66.6817 66.6712 -55.3747 -171.0802 -177.4142 60.5399 -55.1657 56.7469 -65.299 178.6503 -65.5022 172.4519 56.4012 178.6376 56.5917 -59.459 -139.8812 44.1694 -17.0631 166.9875 96.5904 -79.359 134.7367 -47.5129 -102.4169 75.3335 12.2858 -169.9639 -105.2225 71.8744 78.3929 -104.5102 -7.1716 174.3157 175.8 -2.7126 -175.9554 4.9921 1.3129 -177.7395 -176.4619 3.9008 2.1245 -177.5127 0.599 -179.776 179.6421 -0.733 179.618 -0.1374 -0.7447 179.5 179.0439 -1.2015 -0.5811 179.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53750 LenC2= 9166 LenP2D= 29962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.11D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00266 0.00501 0.00647 0.00889 0.01117 0.01570 0.01772 0.01838 0.02034 0.02081 0.02099 0.02116 0.02126 0.02137 0.02320 0.03226 0.03407 0.03609 0.04083 0.04238 0.04593 0.05078 0.05822 0.06069 0.06243 0.07180 0.07864 0.08236 0.09047 0.09231 0.09856 0.10440 0.11782 0.14214 0.15938 0.15986 0.16019 0.17124 0.19253 0.21173 0.22256 0.22479 0.22791 0.23834 0.24471 0.24928 0.24969 0.25115 0.25396 0.25467 0.25958 0.28041 0.28726 0.29312 0.29461 0.29988 0.30121 0.30219 0.30372 0.31396 0.32001 0.32270 0.32355 0.32460 0.32538 0.32541 0.32709 0.33547 0.33910 0.34280 0.34463 0.39573 0.41914 0.44303 0.45596 0.45831 0.46762 0.59968 0.72167 0.95114 0.99550 1.01999 1.04585 RFO step: Lambda=-1.41744854D-07. 1 2 3 0.00133335 0.00000109 0.00000000 0.00000084 0.00000019 0.00000019 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 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 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 D77 D78 D79 D80 3.42513 2.35494 2.37304 2.36860 2.44708 2.43366 2.80556 2.95614 2.94304 2.89218 2.09783 2.93063 2.93181 2.09052 2.08681 2.88755 2.08319 2.09737 2.87899 2.09830 2.08401 2.87578 2.68146 2.68217 2.66993 2.66346 2.06624 2.65007 2.06479 2.66718 2.06641 2.16168 2.05166 2.06985 1.94631 1.99708 1.82515 1.91372 1.83619 1.93718 1.95134 1.91208 1.91011 1.91329 1.90526 1.86995 1.93679 1.94515 1.90726 1.89041 1.89862 1.88432 1.94403 1.90177 1.94983 1.89151 1.89248 1.88238 2.14632 2.15247 1.98440 2.12296 2.15149 2.00870 2.11535 2.07408 2.07710 2.22716 2.01263 2.04330 2.10392 2.03662 2.14187 2.12240 2.06327 2.09743 2.05944 2.08721 2.13642 2.07765 2.10388 2.10165 2.07819 2.08344 2.12149 0.08675 -3.01371 -3.05575 0.12698 2.29995 -0.84313 0.11535 -3.02773 -2.00768 1.13242 -2.33162 0.81920 -0.10137 3.04945 1.98293 -1.14944 0.83030 -2.50862 -1.37135 1.57291 2.89067 -0.44825 -0.98617 -3.09459 1.10748 1.13844 -0.96998 -3.05109 -3.09930 1.07547 -1.00565 0.95388 -1.13191 3.07322 -1.17004 3.02736 0.94931 3.06982 0.98403 -1.09402 -2.20612 0.93696 -0.06567 3.07741 1.97828 -1.16182 2.26929 -0.88170 -1.92203 1.21017 0.11688 -3.03410 -2.19794 0.92860 1.13627 -2.02037 0.04310 3.14100 -3.08321 0.01470 3.13629 0.00802 -0.01870 3.13622 3.10146 -0.02416 0.00198 -3.12364 0.00613 -3.13522 3.13413 -0.00722 3.13921 -0.01553 -0.01884 3.10961 3.14008 0.01167 -0.00175 -3.13016 -0.00003 -0.00009 0.00003 -0.00008 0.00003 0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00005 -0.00009 -0.00012 0.00011 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00003 -0.00005 -0.00007 0.00005 -0.00008 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00009 0.00009 -0.00019 -0.00004 0.00005 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00017 0.00003 0.00002 -0.00005 -0.00011 -0.00007 -0.00010 0.00003 -0.00001 0.00006 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00001 0.00006 0.00009 -0.00004 -0.00007 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0.00000 -0.00009 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00018 -0.00005 -0.00014 0.00025 -0.00010 -0.00010 -0.00013 0.00002 0.00008 0.00005 0.00003 0.00001 -0.00007 0.00003 -0.00004 0.00029 0.00007 0.00003 -0.00007 -0.00020 -0.00014 -0.00014 0.00004 0.00002 0.00013 -0.00004 0.00000 -0.00018 -0.00001 0.00019 -0.00007 0.00000 0.00007 -0.00006 0.00017 -0.00002 -0.00016 0.00019 -0.00003 0.00012 -0.00013 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00004 -0.00001 -0.00004 0.00118 0.00105 0.00069 0.00055 0.00149 0.00104 0.00154 0.00109 0.00157 0.00113 -0.00040 -0.00031 -0.00044 -0.00036 -0.00040 -0.00032 -0.00042 0.00017 -0.00056 0.00002 -0.00056 0.00003 0.00032 0.00016 0.00028 0.00028 0.00012 0.00024 0.00025 0.00009 0.00021 0.00023 0.00013 0.00010 0.00022 0.00012 0.00008 0.00030 0.00020 0.00016 -0.00148 -0.00103 -0.00125 -0.00080 -0.00156 -0.00111 -0.00015 -0.00024 -0.00010 -0.00019 -0.00005 -0.00014 -0.00110 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0.00196 0.00142 0.00209 0.00154 -0.00029 -0.00036 -0.00017 -0.00025 -0.00015 -0.00022 -0.00090 -0.00045 -0.00120 -0.00076 -0.00123 -0.00078 0.00041 0.00018 0.00035 0.00036 0.00013 0.00030 0.00032 0.00009 0.00025 0.00033 0.00019 0.00014 0.00030 0.00016 0.00011 0.00041 0.00028 0.00023 -0.00197 -0.00142 -0.00164 -0.00109 -0.00212 -0.00157 -0.00046 -0.00038 -0.00039 -0.00032 -0.00029 -0.00022 -0.00094 -0.00024 -0.00137 -0.00067 0.00068 0.00070 -0.00004 -0.00002 -0.00031 -0.00030 0.00030 0.00032 -0.00023 -0.00033 -0.00026 -0.00035 -0.00031 -0.00010 -0.00033 -0.00012 0.00021 0.00025 0.00031 0.00035 0.00006 0.00002 -0.00014 -0.00018 3.42500 2.35487 2.37310 2.36863 2.44706 2.43370 2.80551 2.95611 2.94291 2.89222 2.09787 2.93044 2.93185 2.09053 2.08682 2.88765 2.08321 2.09741 2.87887 2.09828 2.08401 2.87564 2.68142 2.68215 2.66998 2.66343 2.06622 2.65010 2.06477 2.66720 2.06641 2.16187 2.05160 2.06971 1.94665 1.99707 1.82486 1.91355 1.83626 1.93724 1.95139 1.91213 1.91013 1.91319 1.90530 1.86988 1.93724 1.94525 1.90731 1.89029 1.89832 1.88411 1.94378 1.90183 1.94984 1.89170 1.89247 1.88238 2.14614 2.15245 1.98459 2.12282 2.15150 2.00883 2.11539 2.07421 2.07701 2.22686 2.01298 2.04327 2.10397 2.03651 2.14193 2.12242 2.06323 2.09746 2.05940 2.08725 2.13643 2.07770 2.10392 2.10157 2.07826 2.08340 2.12145 0.08877 -3.01170 -3.05409 0.12863 2.30195 -0.84167 0.11732 -3.02631 -2.00559 1.13397 -2.33191 0.81884 -0.10154 3.04920 1.98278 -1.14966 0.82940 -2.50907 -1.37256 1.57216 2.88944 -0.44903 -0.98576 -3.09441 1.10783 1.13880 -0.96984 -3.05079 -3.09898 1.07555 -1.00540 0.95421 -1.13171 3.07337 -1.16974 3.02752 0.94942 3.07023 0.98431 -1.09379 -2.20809 0.93554 -0.06731 3.07633 1.97616 -1.16339 2.26883 -0.88208 -1.92242 1.20985 0.11659 -3.03432 -2.19888 0.92836 1.13491 -2.02104 0.04378 -3.14149 -3.08324 0.01468 3.13597 0.00773 -0.01840 3.13654 3.10122 -0.02448 0.00172 -3.12398 0.00582 -3.13533 3.13380 -0.00734 3.13942 -0.01528 -0.01853 3.10995 3.14015 0.01170 -0.00190 -3.13035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000023 0.005066 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.305328e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 14 15 15 16 17 17 18 18 19 19 20 12 13 14 7 7 16 12 13 14 21 10 11 22 23 12 24 25 13 26 27 15 16 17 18 19 28 20 29 20 30 1.8125 1.2462 1.2558 1.2534 1.2949 1.2878 1.4846 1.5643 1.5574 1.5305 1.1101 1.5508 1.5514 1.1063 1.1043 1.528 1.1024 1.1099 1.5235 1.1104 1.1028 1.5218 1.419 1.4193 1.4129 1.4094 1.0934 1.4024 1.0926 1.4114 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 12 12 12 13 13 14 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 13 13 26 2 2 8 3 3 8 4 4 8 14 14 16 7 7 15 15 15 19 16 16 20 17 17 20 1 1 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 16 16 13 14 21 14 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 8 10 10 8 11 11 8 15 15 16 17 17 15 18 18 19 28 28 20 29 29 20 30 30 18 19 19 123.8549 117.5513 118.5937 111.5153 114.4243 104.5734 109.6482 105.2057 110.992 111.8033 109.5541 109.4414 109.6235 109.1635 107.14 110.9697 111.4488 109.2778 108.3125 108.7832 107.9635 111.3845 108.9631 111.717 108.3753 108.4313 107.8524 122.9751 123.3273 113.6976 121.6366 123.2714 115.0898 121.2008 118.8362 119.009 127.607 115.315 117.0728 120.5459 116.6896 122.7201 121.6047 118.2167 120.1741 117.9971 119.5884 122.4078 119.0408 120.5435 120.4158 119.0714 119.3721 121.5523 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 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 D76 D77 D78 D79 5 5 6 6 13 13 14 14 21 21 12 12 14 14 21 21 12 12 13 13 21 21 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 24 24 25 25 9 9 26 26 27 27 4 4 8 8 14 14 17 17 14 14 16 16 7 7 15 15 15 15 28 28 16 16 29 29 17 17 30 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 18 15 18 2 10 2 10 2 10 3 11 3 11 3 11 4 15 4 15 4 15 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 2 8 2 8 2 8 3 8 3 8 3 8 16 17 16 17 7 18 7 18 19 28 19 28 20 29 20 29 20 30 20 30 1 19 1 19 1 18 1 4.9702 -172.6726 -175.0815 7.2756 131.7776 -48.3076 6.6092 -173.4759 -115.0317 64.8831 -133.592 46.9366 -5.8078 174.7208 113.6135 -65.8579 47.5728 -143.7333 -78.5728 90.1211 165.6232 -25.6829 -56.5036 -177.307 63.4538 65.2278 -55.5756 -174.8148 -177.5769 61.6196 -57.6195 54.6532 -64.8535 176.0828 -67.0382 173.455 54.3913 175.8876 56.3809 -62.6828 -126.4014 53.6841 -3.7628 176.3227 113.3469 -66.5676 130.0206 -50.5177 -110.1241 69.3376 6.697 -173.8413 -125.9325 53.2049 65.1037 -115.7589 2.4696 -180.0337 -176.6547 0.842 179.696 0.4597 -1.0715 179.6922 177.7004 -1.3841 0.1134 -178.9712 0.351 -179.6351 179.5726 -0.4135 179.8634 -0.8897 -1.0795 178.1673 179.9134 0.6688 -0.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.5957999999998 AuxInfo=1/0/N:9,10,11,19,17,18,20,15,16,12,13,8,14,1,7,2,3,4,5,6/E:(2,3)(10,11)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30ClO1O1O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;;s9;s9;s2s8s10;s3s8s11;s4s8;s14;s7s15;s15;s16;s17;s1s18s19;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.438040 0.000000 6.665913 4.576231 0.000000 6.651304 2.841066 3.373071 0.000000 6.020535 3.367348 4.827641 3.948475 0.000000 5.395993 4.603702 6.274725 4.534363 2.166097 0.000000 5.146302 3.955031 5.128917 3.813408 1.222555 1.211505 0.000000 6.870889 2.393143 2.383364 2.413273 2.893051 4.557585 3.462289 0.000000 9.619183 3.568575 3.531104 4.626530 5.388777 7.292610 6.250971 2.967815 0.000000 9.388169 2.381372 4.136304 4.270288 4.399410 6.267266 5.344761 2.583412 1.526098 0.000000 8.541947 4.160759 2.384026 4.506940 5.059210 6.994665 5.840886 2.578479 1.528616 2.521496 0.000000 8.207421 1.202851 3.636002 2.904218 3.326245 4.973802 4.079110 1.533407 2.529798 1.511289 2.972123 0.000000 7.219617 3.646229 1.209545 3.230489 4.200916 5.902439 4.744949 1.522917 2.507542 2.954376 1.507153 2.579454 0.000000 6.014567 2.801227 2.719765 1.199825 3.051994 3.999614 3.049947 1.526533 4.257924 3.885370 3.864371 2.532192 2.491957 0.000000 4.507585 4.083959 3.145370 2.366939 2.946910 3.473484 2.528706 2.558508 5.443596 5.112113 4.726223 3.818886 3.278991 1.512492 0.000000 3.980359 4.518513 4.349849 3.400874 2.312781 2.321597 1.493792 3.357541 6.308252 5.726318 5.632597 4.423953 4.317266 2.577917 1.398804 0.000000 3.986413 5.263514 3.017458 3.071991 4.267114 4.664503 3.801982 3.475856 6.051854 6.034994 5.116549 4.870126 3.641645 2.480317 1.405018 2.415276 0.000000 2.686826 5.916317 5.243730 4.610013 3.397429 2.868677 2.464997 4.652422 7.560446 7.057241 6.731555 5.802968 5.413790 3.857041 2.442980 1.401848 2.811206 0.000000 2.693997 6.500940 4.169366 4.367543 4.940786 4.975576 4.285318 4.722354 7.326772 7.296235 6.278473 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4.100454 5.375925 3.418009 2.938494 4.219732 4.806893 3.795775 3.629383 6.354459 6.215842 5.388171 5.016743 3.925918 2.485472 1.419345 2.421001 0.000000 2.778822 6.242910 5.522747 4.781752 3.629751 2.742948 2.466710 4.718026 7.587595 7.025251 6.715082 5.928694 5.524756 3.925929 2.485360 1.412868 2.829702 0.000000 2.790468 6.670886 4.577960 4.299281 5.040802 5.011030 4.287622 4.874775 7.595879 7.452810 6.516191 6.300135 5.134484 3.811132 2.469372 2.804579 1.409442 2.455635 0.000000 1.812500 7.018516 5.493006 5.042524 4.785387 4.144807 3.751230 5.299212 8.121627 7.782893 7.085767 6.663666 5.804095 4.355273 2.838524 2.413090 2.431040 1.402358 1.411412 0.000000 6.745526 3.091575 3.081312 3.319614 2.452048 3.919059 2.916666 1.110125 3.375916 2.806517 2.839923 2.133869 2.136531 2.189074 2.732696 3.062765 3.859605 4.298687 4.895393 5.052964 0.000000 10.263020 3.580300 3.644656 4.673736 5.845035 7.821732 6.745861 3.400438 1.106257 2.185696 2.187143 2.822535 2.843895 4.549167 5.881683 6.800889 6.534106 8.085427 7.850330 8.522393 4.045851 0.000000 10.678771 4.462024 4.487496 5.908915 6.173468 7.883164 7.001965 4.013799 1.104294 2.182782 2.179738 3.488040 3.485773 5.453223 6.580926 7.239167 7.351367 8.454588 8.543316 9.018731 4.204286 1.778572 0.000000 10.457230 2.559993 5.141245 5.040386 4.793626 6.795037 5.928086 3.522023 2.206938 1.102378 3.533002 2.146768 3.990722 4.739176 6.029244 6.526488 7.113053 7.892314 8.382812 8.703654 3.796583 2.516344 2.551605 0.000000 9.337398 3.108175 4.625523 5.039293 4.038949 5.676783 4.940583 2.877426 2.184810 1.109880 2.835682 2.158431 3.369806 4.315947 5.283513 5.557819 6.410924 6.811386 7.524601 7.677054 2.644201 3.097140 2.496750 1.789346 0.000000 8.503740 4.656533 3.088717 5.143519 5.103374 6.352225 5.527130 2.910605 2.181634 2.842977 1.110372 3.412050 2.149540 4.297978 4.958658 5.498699 5.608125 6.506082 6.589629 6.969940 2.706427 3.094902 2.480413 3.854530 2.658603 0.000000 9.159632 5.110019 2.564017 5.160300 6.212196 7.683587 6.689436 3.525921 2.211191 3.534874 1.102810 3.990777 2.144678 4.662097 5.503290 6.396521 5.832223 7.407877 6.909050 7.608047 3.834386 2.515153 2.559022 4.388288 3.856886 1.788831 0.000000 4.965511 5.405670 2.943933 2.718679 4.882007 5.777709 4.677390 3.727891 6.159396 6.220422 5.200851 5.052337 3.716669 2.619674 2.162774 3.409788 1.093404 3.923089 2.175145 3.426442 4.212794 6.175240 7.175977 7.089551 6.576511 5.609698 5.493556 0.000000 2.944052 6.841240 6.483278 5.695595 3.929738 2.376819 2.646247 5.468167 8.264958 7.584109 7.450159 6.559403 6.369207 4.807235 3.462835 2.171306 3.921838 1.092640 3.456772 2.191549 4.901547 8.842948 9.072860 8.411279 7.245369 7.125771 8.197181 5.015144 0.000000 2.924127 7.552723 5.025707 4.995867 6.113950 6.077295 5.380852 5.727877 8.299326 8.299434 7.145562 7.172566 5.778226 4.664493 3.458831 3.898065 2.179158 3.443080 1.093495 2.179575 5.826130 8.482571 9.238465 9.240167 8.423944 7.272135 7.397607 2.514737 4.360473 0.000000 0.5838297 0.1802991 0.1580219 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= 219 219 219 219 219 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53750 LenC2= 9106 LenP2D= 29664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.56D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 219 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1390.41330452044 -1389.76587717085 0.647427349594 -1388.41471576394 1.351161406912 -1390.64903725269 -2.234321488749 -1390.75868101548 -0.109643762792 -1390.77457790112 -0.015896885639 -1390.91747766790 -0.142899766777 -1390.93908653519 -0.021608867292 -1390.94118834236 -0.002101807173 -1390.94146193825 -0.000273595884 -1390.94146935873 -0.000007420481 -1390.94147324998 -0.000003891249 -1390.94157797836 -0.000104728384 -1390.94157768701 0.000000291354 -1390.94157818243 -0.000000495425 -1390.94157827428 -0.000000091850 -1390.94157851940 -0.000000245120 -1390.94157853545 -0.000000016052 -1390.94157853656 -0.000000001112 -1390.94157853661 -0.000000000044 -1390.94157853660 0.000000000007 -1390.94157853658 0.000000000021 -1390.94157854 22 1.387013203413e+03 -6.606203729173e+03 2.160109798769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50618803e-01 -1.50223790e+00 1.36277867e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 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 -0.043948817 -0.015181696 0.007959140 -0.017458799 0.064046788 -0.040097947 -0.033200309 -0.061671538 -0.032606016 0.019697720 0.013856001 -0.074842534 0.078364793 0.005707847 0.053720493 -0.061535058 0.075153279 -0.019583524 -0.017014292 -0.070048421 -0.030717493 -0.001784642 0.006785566 0.010665267 0.012379630 -0.001684599 0.001017684 0.015792617 0.011785418 0.003286197 0.010038567 -0.013869177 0.007647069 0.017578837 -0.046228993 0.036503172 0.028396459 0.042706855 0.030201644 -0.022841316 -0.013162006 0.072802339 0.009508887 0.001485775 -0.001730118 -0.007205151 -0.004968486 -0.000265122 0.004532478 -0.007156035 -0.008248030 -0.002274872 0.009140020 0.003321431 0.000137238 -0.007990157 -0.002990772 0.024501380 0.009237072 -0.003710952 0.007285439 -0.003888123 -0.011975331 -0.002040871 0.000376104 0.001369114 -0.002503920 0.000236091 -0.000550316 -0.005895290 -0.002074922 -0.000322257 -0.001996544 -0.003280201 0.000341691 -0.000812460 0.003961204 -0.000550840 -0.005063260 0.003445269 -0.001732895 -0.002938746 0.003424166 0.001254468 0.000900528 0.000073816 -0.000366904 -0.000600228 -0.000216920 0.000201342 0.078364793 0.026106091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1390.97967487778 -1390.97979231407 -0.000117436287 -1390.97979127852 0.000001035548 -1390.97979058952 0.000000688998 -1390.97979325503 -0.000002665511 -1390.97989949428 -0.000106239248 -1390.97989969895 -0.000000204671 -1390.97989937904 0.000000319913 -1390.97989976857 -0.000000389532 -1390.97990001194 -0.000000243366 -1390.97990001788 -0.000000005939 -1390.97990001802 -0.000000000147 -1390.97990001816 -0.000000000135 -1390.97990001820 -0.000000000045 -1390.97990002 14 1.385527753651e+03 -6.543468159037e+03 2.129761988024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.36415 0.81195 0.85607 0.75904 0.08170 0.05901 0.10795 1.17461 0.81372 0.78866 0.40232 0.90214 0.68164 0.86836 0.05537 0.18025 0.01523 1.17436 0.81380 0.75647 0.44604 0.90040 0.88651 0.81259 -0.10892 -0.00273 0.06965 1.17438 0.81377 0.76059 0.43948 0.92594 0.78898 0.85662 -0.10634 0.01805 0.12343 1.17441 0.81396 0.75913 0.56506 0.90828 0.88418 0.81084 0.08676 0.09922 0.20001 1.17434 0.81396 0.75201 0.56970 0.90311 0.89401 0.82975 0.12887 0.07810 0.18337 1.17440 0.81402 0.75719 0.54230 0.89435 0.90696 0.80555 0.02277 0.16488 0.14487 1.17449 0.81396 0.74914 0.66517 0.77828 0.90332 0.85774 -0.02146 0.03203 0.14438 0.50220 0.20915 0.51157 0.24916 0.51241 0.24837 0.50816 0.22532 0.50659 0.26869 0.50582 0.26872 0.50790 0.22693 0.50744 0.19971 0.50066 0.18778 0.50890 0.21895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O 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 -0.014986 -0.137083 -0.176187 -0.135411 -0.182769 -0.186116 0.015046 -0.388634 -0.408622 -0.524373 -0.507108 0.221102 0.178343 0.117688 0.251846 0.205109 -0.301839 -0.327229 -0.227292 -0.097028 0.288645 0.239263 0.239217 0.266517 0.224721 0.225456 0.265176 0.292848 0.311558 0.272142 0.00000 6.22149887e-01 -1.37557628e+00 1.65160059e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5813 -3.4964 4.1979 5.6875 -105.2353 -133.7175 -126.0359 1.5416 16.3177 2.1404 16.4276 -12.0546 -4.3730 1.5416 16.3177 2.1404 160.9507 53.9514 -1.6184 4.3288 17.4635 20.0464 24.0798 11.6127 -18.2045 2.0745 -6000.3989 -1779.2763 -760.5828 -472.7539 61.0396 -350.5973 -85.6605 5.3487 -90.6690 -1341.5849 -1158.1320 -407.3963 -8.7442 75.0716 -132.6501 0 -1390.9799 7.827E-9 3.419E-5 12.2134953,-8.9622914,-3.2512039,1.1461529,12.1317752,1.5913493 C01 [X(C13H10Cl1N1O5)] 0.6221499 -1.3755763 1.6516006 @ 0.000030251 -0.000003942 0.000003168 -0.000033416 -0.000057343 0.000064155 -0.000006149 -0.000027245 -0.000013147 -0.000017953 0.000015616 0.000081526 0.000021090 -0.000010409 -0.000064255 -0.000040766 0.000002401 -0.000016625 0.000014779 -0.000037142 0.000054812 -0.000036699 -0.000020685 0.000028950 -0.000014304 0.000073849 -0.000010818 0.000038243 -0.000070003 -0.000020661 -0.000060881 -0.000033300 0.000035001 0.000008644 0.000061970 -0.000066241 0.000043908 0.000070267 0.000008642 0.000027140 -0.000038294 -0.000113900 -0.000009731 -0.000054553 -0.000027315 0.000086837 0.000056855 -0.000026163 -0.000013109 0.000012996 0.000031011 -0.000028395 0.000017034 0.000026214 0.000000094 -0.000010329 0.000008144 -0.000036244 -0.000024238 0.000013248 0.000001809 0.000030244 -0.000002447 0.000001913 -0.000003540 0.000000075 0.000008097 0.000011159 -0.000003789 -0.000002653 0.000014738 -0.000010828 -0.000005683 0.000030371 -0.000009094 0.000020985 0.000014577 -0.000003247 0.000002887 0.000007754 0.000006464 0.000001171 -0.000006820 0.000012600 0.000001397 -0.000013494 -0.000002783 -0.000003260 -0.000008493 0.000017302 285.5957999999998 AuxInfo=1/0/N:9,10,11,19,17,18,20,15,16,12,13,8,14,1,7,2,3,4,5,6/E:(2,3)(10,11)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30ClO1O1O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;;s9;s9;s2s8s10;s3s8s11;s4s8;s14;s7s15;s15;s16;s17;s1s18s19;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000184527 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H10ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.5957999999998 0 1 AuxInfo=1/0/N:9,10,11,19,17,18,20,15,16,12,13,8,14,1,7,2,3,4,5,6/E:(2,3)(10,11)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30ClO1O1O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;;s9;s9;s2s8s10;s3s8s11;s4s8;s14;s7s15;s15;s16;s17;s1s18s19;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30040.inp" -scrdir="/scratch/" chk=000184527-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 000184527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 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 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| 0.000225 0.000059 0.039104 0.015800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.626483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.1985407205 228 532 228 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.5957999999998 AuxInfo=1/0/N:9,10,11,19,17,18,20,15,16,12,13,8,14,1,7,2,3,4,5,6/E:(2,3)(10,11)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30ClO1O1O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;;s9;s9;s2s8s10;s3s8s11;s4s8;s14;s7s15;s15;s16;s17;s1s18s19;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.810175 0.000000 7.104531 4.492817 0.000000 6.814006 2.925556 3.166260 0.000000 6.399061 3.151261 5.037855 3.539816 0.000000 5.291993 5.424527 6.445144 5.347242 2.278922 0.000000 5.239756 4.355874 5.296555 4.067955 1.294939 1.287837 0.000000 7.072763 2.474290 2.460497 2.429182 2.820260 4.633272 3.466190 0.000000 9.826921 3.554011 3.585799 4.806825 5.336387 7.158788 6.178344 3.007559 0.000000 9.519602 2.445454 4.191718 4.445200 4.215713 6.139913 5.226884 2.589082 1.550820 0.000000 8.707885 4.181248 2.448899 4.536337 5.192254 6.728160 5.744112 2.599753 1.551448 2.568917 0.000000 8.449251 1.246182 3.631753 3.017864 3.109521 5.247778 4.171513 1.564320 2.536928 1.528025 2.998658 0.000000 7.491373 3.623213 1.255760 3.160104 4.320593 5.892593 4.774255 1.557389 2.540023 2.986735 1.523498 2.580610 0.000000 6.166832 2.899756 2.758806 1.253410 2.694191 4.386023 3.103490 1.530478 4.393152 3.959447 3.915285 2.601804 2.524031 0.000000 4.651018 4.250955 3.396012 2.393081 2.807620 3.672888 2.521697 2.630053 5.586431 5.169452 4.822299 3.918629 3.424430 1.521795 0.000000 4.086438 4.832256 4.580388 3.587669 2.378974 2.385960 1.484640 3.403629 6.333832 5.692640 5.611881 4.536427 4.404293 2.639095 1.418968 0.000000 4.100453 5.375925 3.418010 2.938494 4.219732 4.806893 3.795776 3.629383 6.354460 6.215842 5.388172 5.016743 3.925919 2.485472 1.419345 2.421001 0.000000 2.778822 6.242910 5.522747 4.781751 3.629751 2.742948 2.466710 4.718026 7.587595 7.025251 6.715083 5.928694 5.524757 3.925929 2.485360 1.412868 2.829702 0.000000 2.790467 6.670886 4.577961 4.299281 5.040801 5.011030 4.287622 4.874775 7.595878 7.452810 6.516191 6.300135 5.134484 3.811132 2.469372 2.804578 1.409442 2.455635 0.000000 1.812500 7.018515 5.493006 5.042524 4.785386 4.144807 3.751230 5.299211 8.121627 7.782892 7.085767 6.663666 5.804095 4.355272 2.838524 2.413089 2.431039 1.402358 1.411411 0.000000 6.745526 3.091576 3.081311 3.319614 2.452049 3.919060 2.916666 1.110124 3.375915 2.806517 2.839923 2.133868 2.136531 2.189074 2.732696 3.062765 3.859606 4.298688 4.895393 5.052964 0.000000 10.263020 3.580301 3.644655 4.673736 5.845035 7.821733 6.745861 3.400438 1.106258 2.185696 2.187142 2.822535 2.843895 4.549167 5.881682 6.800889 6.534106 8.085427 7.850330 8.522393 4.045851 0.000000 10.678771 4.462024 4.487496 5.908915 6.173469 7.883165 7.001965 4.013800 1.104294 2.182782 2.179739 3.488040 3.485774 5.453223 6.580926 7.239168 7.351368 8.454589 8.543316 9.018731 4.204286 1.778573 0.000000 10.457230 2.559994 5.141245 5.040386 4.793626 6.795037 5.928086 3.522023 2.206937 1.102379 3.533001 2.146768 3.990722 4.739176 6.029244 6.526488 7.113054 7.892314 8.382812 8.703654 3.796583 2.516344 2.551605 0.000000 9.337398 3.108176 4.625523 5.039294 4.038950 5.676784 4.940583 2.877427 2.184809 1.109880 2.835682 2.158432 3.369806 4.315947 5.283514 5.557819 6.410925 6.811387 7.524602 7.677054 2.644201 3.097140 2.496750 1.789346 0.000000 8.503740 4.656533 3.088717 5.143518 5.103374 6.352226 5.527130 2.910605 2.181633 2.842976 1.110373 3.412049 2.149540 4.297978 4.958658 5.498699 5.608125 6.506083 6.589629 6.969940 2.706427 3.094901 2.480413 3.854530 2.658603 0.000000 9.159632 5.110019 2.564016 5.160300 6.212196 7.683587 6.689437 3.525921 2.211191 3.534873 1.102810 3.990776 2.144677 4.662097 5.503289 6.396521 5.832223 7.407877 6.909050 7.608047 3.834385 2.515153 2.559023 4.388288 3.856885 1.788831 0.000000 4.965510 5.405670 2.943933 2.718679 4.882007 5.777709 4.677390 3.727891 6.159396 6.220422 5.200852 5.052337 3.716670 2.619674 2.162774 3.409788 1.093404 3.923088 2.175145 3.426441 4.212794 6.175240 7.175977 7.089552 6.576512 5.609698 5.493556 0.000000 2.944052 6.841240 6.483277 5.695594 3.929738 2.376819 2.646247 5.468166 8.264958 7.584108 7.450159 6.559402 6.369207 4.807235 3.462835 2.171305 3.921838 1.092640 3.456772 2.191549 4.901547 8.842947 9.072860 8.411279 7.245369 7.125771 8.197181 5.015143 0.000000 2.924127 7.552723 5.025707 4.995867 6.113950 6.077295 5.380853 5.727876 8.299326 8.299434 7.145563 7.172566 5.778226 4.664493 3.458832 3.898065 2.179157 3.443080 1.093496 2.179575 5.826131 8.482571 9.238465 9.240167 8.423944 7.272135 7.397608 2.514736 4.360473 0.000000 C13H10ClNO5 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 0 285.5957999999998 AuxInfo=1/0/N:9,10,11,19,17,18,20,15,16,12,13,8,14,1,7,2,3,4,5,6/E:(2,3)(10,11)(16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:30ClO1O1O1O1O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;;s9;s9;s2s8s10;s3s8s11;s4s8;s14;s7s15;s15;s16;s17;s1s18s19;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5838296 0.1802991 0.1580219 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= 10440 NPrTT= 53750 LenC2= 9106 LenP2D= 29664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.56D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 219 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1390.42086697180 -1388.90019031236 1.520676659433 -1389.87067071366 -0.970480401298 -1389.06683222734 0.803838486320 -1390.89372928615 -1.826897058805 -1390.59665417672 0.297075109424 -1390.92063650714 -0.323982330422 -1390.97447226511 -0.053835757965 -1390.97814261171 -0.003670346603 -1390.97965069343 -0.001508081719 -1390.97982024515 -0.000169551719 -1390.97982943819 -0.000009193037 -1390.97985242349 -0.000022985299 -1390.97984262663 0.000009796852 -1390.97985299444 -0.000010367804 -1390.97985317145 -0.000000177012 -1390.97985352540 -0.000000353952 -1390.97985356595 -0.000000040545 -1390.97985357308 -0.000000007130 -1390.97985357319 -0.000000000114 -1390.97985357334 -0.000000000144 -1390.97985357326 0.000000000073 -1390.97985357 22 1.385528128612e+03 -6.543468776281e+03 2.129762253376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788176. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 5.23D+02 1.12D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 6.80D+02 9.66D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 1.58D+00 2.48D-01. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 2.79D-03 6.63D-03. 82 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 8.63D-07 5.99D-05. 16 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 1.09D-10 1.22D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 2.24D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.529 -15.658 170.254 -14.517 -12.129 119.796 436.841 -35.003 386.523 -81.746 -53.440 266.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2276.300S 2017-10-13T22:34:57.000+02:00 -100.73286 -18.82575 -18.82538 -18.78958 -18.78187 -18.77984 -14.23531 -10.02584 -10.02325 -10.01620 -10.00782 -10.00738 -9.97179 -9.96492 -9.96146 -9.95625 -9.95391 -9.93730 -9.93668 -9.93091 -9.21181 -7.03781 -7.02381 -7.02324 -1.13524 -0.99142 -0.98196 -0.97923 -0.97474 -0.85637 -0.81139 -0.78418 -0.76107 -0.73502 -0.71541 -0.68774 -0.67517 -0.61261 -0.59184 -0.57486 -0.54807 -0.53253 -0.50987 -0.49900 -0.49039 -0.48473 -0.47667 -0.45856 -0.45071 -0.44424 -0.43908 -0.43198 -0.41884 -0.41358 -0.39765 -0.39526 -0.38539 -0.38182 -0.37831 -0.36699 -0.35623 -0.35112 -0.34741 -0.34400 -0.32475 -0.32103 -0.31906 -0.29760 -0.29316 -0.28324 -0.28092 -0.26389 -0.26111 -0.23869 -0.22770 -0.21645 -0.16339 -0.10618 -0.09953 -0.08060 -0.07752 -0.06327 -0.04373 0.03917 0.04939 0.06282 0.06670 0.08394 0.09063 0.09628 0.10083 0.11433 0.12246 0.12505 0.12939 0.13607 0.14445 0.15440 0.16079 0.16286 0.16609 0.17065 0.19143 0.19580 0.20219 0.21139 0.21492 0.22275 0.23218 0.24328 0.24845 0.25244 0.25937 0.26110 0.28081 0.28851 0.29778 0.30362 0.30615 0.31683 0.32375 0.32937 0.33779 0.34448 0.34590 0.35691 0.36246 0.37095 0.37304 0.38407 0.39295 0.40092 0.40516 0.42553 0.43398 0.44699 0.45142 0.45801 0.46437 0.47641 0.48196 0.48444 0.49176 0.49873 0.50125 0.51836 0.53191 0.54941 0.55773 0.57934 0.58225 0.60055 0.60461 0.61466 0.62702 0.65521 0.66374 0.66634 0.67382 0.69308 0.69982 0.70715 0.72263 0.74104 0.75194 0.77381 0.78300 0.82004 0.83822 0.84873 0.85052 0.86908 0.88391 0.90388 0.91830 0.92752 0.94096 0.94498 0.95123 0.96352 0.97517 0.99413 1.01928 1.04313 1.05208 1.08775 1.09975 1.11009 1.11542 1.13734 1.14857 1.16581 1.18848 1.26768 1.30355 1.30610 1.36758 1.39394 1.42980 1.57205 1.64027 1.67927 1.74151 1.75490 5.84688 5.87975 5.88182 8.78940 22.25251 22.38449 22.47518 22.50124 22.53617 22.55024 22.55817 22.61374 22.62268 22.63690 22.64622 22.65573 22.73616 31.32490 41.43303 41.50481 41.52119 41.54028 41.54836 217.69258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O 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 -0.014974 -0.137100 -0.176190 -0.135483 -0.182800 -0.186123 0.015042 -0.388680 -0.408575 -0.524274 -0.506957 0.221036 0.178275 0.117963 0.251918 0.205229 -0.301985 -0.327235 -0.227358 -0.097060 0.288618 0.239221 0.239190 0.266505 0.224677 0.225387 0.265153 0.292861 0.311560 0.272158 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 O O O O O N C C C C C C C C C C C C C -0.014974 -0.137100 -0.176190 -0.135483 -0.182800 -0.186123 0.015042 -0.100061 0.069836 -0.033092 -0.016417 0.221036 0.178275 0.117963 0.251918 0.205229 -0.009125 -0.015675 0.044800 -0.097060 0.00000 -3.97130969e-01 -1.07361839e+00 -1.92261971e+00 2.39529326e+02 -1.56577600e+01 1.70253542e+02 -1.45172937e+01 -1.21294783e+01 1.19796412e+02 -3.8394 -2.6908 0.0020 0.0020 0.0024 4.9455 20.7264 32.0151 35.1208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5541 32.0107 35.0362 59.5322 74.2914 91.9246 116.6989 142.0329 153.7894 162.6902 178.4953 195.5131 223.4966 258.8185 312.5390 324.1162 367.8829 371.5043 391.2219 417.6056 427.1748 443.3724 464.0430 525.8432 536.7378 564.3781 589.7532 622.5471 649.7102 665.0742 676.4972 703.2150 737.1884 765.3459 817.3023 828.7465 839.5858 844.1296 891.8337 896.7666 914.6837 917.6978 971.9671 1009.3310 1014.6142 1037.4666 1063.4606 1065.3654 1090.1927 1093.0086 1145.9735 1156.7302 1163.4446 1197.6083 1205.5296 1211.3338 1248.6372 1258.1773 1284.5566 1304.8299 1307.0252 1338.9646 1348.1866 1369.5876 1404.3312 1440.1764 1448.7226 1460.0986 1474.2830 1559.8313 1588.6530 1603.1964 1619.0717 1672.6802 2972.2184 2977.4940 2982.0491 3006.0494 3068.2739 3081.9391 3087.6041 3168.3570 3184.7274 3188.2464 8.9307 7.3269 5.4974 8.4850 9.6270 4.0128 9.7479 7.5632 7.9410 13.9905 11.7635 5.5477 3.0145 8.1389 8.2506 7.3874 9.4139 3.3895 6.6883 5.1209 5.6007 2.1207 6.5828 5.1428 4.3195 4.3767 5.7587 4.3149 6.3985 5.9775 7.2460 7.7286 5.7396 3.4530 3.0317 3.2870 1.6233 1.8867 2.7507 3.8683 1.4972 3.4501 1.3919 2.4825 1.9091 2.2340 1.6625 1.9353 3.3829 2.3704 1.8759 1.7685 1.3909 2.8701 7.7671 1.4821 1.3489 1.4827 2.4607 1.5773 1.2612 1.4035 3.9001 11.4148 6.1120 1.0881 1.0864 2.6145 1.0811 8.7587 8.0252 9.0643 10.0584 11.2103 1.0681 1.0679 1.0761 1.0609 1.1016 1.0957 1.0975 1.0895 1.0967 1.0936 0.0022 0.0044 0.0040 0.0177 0.0313 0.0200 0.0782 0.0899 0.1107 0.2182 0.2208 0.1249 0.0887 0.3212 0.4748 0.4572 0.7507 0.2756 0.6031 0.5262 0.6021 0.2456 0.8352 0.8378 0.7332 0.8214 1.1801 0.9853 1.5914 1.5578 1.9538 2.2518 1.8378 1.1917 1.1932 1.3301 0.6742 0.7921 1.2890 1.8329 0.7380 1.7119 0.7748 1.4901 1.1579 1.4167 1.1078 1.2942 2.3689 1.6685 1.4515 1.3942 1.1092 2.4254 6.6507 1.2813 1.2391 1.3829 2.3923 1.5822 1.2694 1.4825 4.1766 12.6153 7.1018 1.3297 1.3434 3.2841 1.3845 12.5558 11.9334 13.7265 15.5349 18.4797 5.5592 5.5778 5.6382 5.6485 6.1101 6.1320 6.1642 6.4440 6.5537 6.5495 3.1103 1.3542 3.9989 1.2349 2.1916 0.3587 0.3086 0.2835 1.1813 2.1717 3.1770 1.1783 3.1625 2.4731 3.1997 0.2738 2.8567 3.3526 1.6947 14.9712 6.4011 0.0836 10.9806 5.0370 19.8797 16.4070 29.0791 1.9717 7.4570 1.8905 12.8479 18.9322 6.3531 33.1168 2.9918 25.0509 3.7473 29.4328 8.1169 11.9718 17.2619 13.8299 0.8052 33.0645 75.0483 8.1426 16.5838 0.2163 33.4149 47.4457 51.1228 42.8233 14.0583 13.5650 198.0182 46.6272 4.6319 28.5316 279.8440 26.5068 4.6178 3.0192 21.0984 150.6069 11.3941 12.7340 17.8066 44.2910 13.2096 7.2082 92.8557 18.2573 200.8947 142.7084 7.9523 5.2763 8.4727 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