Gaussian 09 GINC-KIMIK2028 CBGUSER 000254514 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 227.5795999999999 0 1 AuxInfo=1/0/N:16,15,14,11,12,7,8,9,6,13,5,10,1,4,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s14;s15;s6;s6;s7;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14761.inp" -scrdir="/scratch/" chk=000254514.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254514 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 14 14 15 15 16 16 16 13 5 6 9 10 10 7 8 10 17 18 11 19 12 20 14 21 22 13 23 13 24 15 25 16 26 27 28 29 1.7248 1.3902 1.4354 1.4676 1.3681 1.206 1.3979 1.4097 1.5261 1.114 1.1056 1.3983 1.0919 1.3914 1.0886 1.4931 1.1077 1.106 1.396 1.0912 1.4014 1.0908 1.3362 1.0917 1.4897 1.0924 1.0993 1.1007 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 2 2 7 2 2 2 10 10 17 5 5 11 5 5 12 3 3 3 14 14 21 3 3 4 7 7 13 8 8 13 1 1 11 9 9 15 14 14 16 15 15 15 27 27 28 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 10 7 8 8 10 17 18 17 18 18 11 19 19 12 20 20 14 21 22 21 22 22 4 6 6 13 23 23 13 24 24 11 12 12 15 25 25 16 26 26 27 28 29 28 29 29 119.0733 118.1049 125.8133 111.7388 122.4367 110.9538 101.3302 111.7642 111.4486 110.6586 110.3754 118.4402 121.6632 119.8492 118.6088 119.7442 121.6465 108.313 101.28 109.1053 112.5202 113.9644 110.8197 123.4498 107.9984 128.445 119.3041 120.1273 120.5674 119.0697 120.5338 120.3963 119.0649 118.7983 122.1366 123.0637 114.2447 122.6916 123.4631 121.8943 114.6426 111.2426 110.762 113.1742 107.2282 107.2115 106.9254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 10 10 10 9 9 2 2 8 8 2 2 7 7 2 2 17 17 18 18 5 5 19 19 5 5 20 20 3 3 21 21 22 22 7 7 23 23 8 8 24 24 9 9 25 25 14 14 14 26 26 26 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 5 5 6 6 6 9 9 9 10 10 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 7 8 10 17 18 14 21 22 4 6 11 19 11 19 12 20 12 20 3 4 3 4 3 4 13 23 13 23 13 24 13 24 15 25 15 25 15 25 1 12 1 12 1 11 1 11 16 26 16 26 27 28 29 27 28 29 -17.173 164.0261 82.2653 -159.3055 -41.7673 92.1065 -149.3775 -32.464 6.0812 -177.3943 -179.1904 -1.6998 -0.5102 176.9805 179.1335 -0.6345 0.2857 -179.4823 106.142 -77.5608 -5.9735 170.3236 -129.1974 47.0997 0.1546 179.7544 -177.3829 2.2168 0.2891 -179.8752 -179.9475 -0.1118 -154.888 25.1961 93.9948 -85.9211 -33.2601 146.824 -179.7848 0.4219 0.6173 -179.176 179.5577 -0.6485 -0.2783 179.5156 -179.0316 0.9933 0.8773 -179.0978 122.5341 -118.3086 1.7545 -57.4892 61.6681 -178.2688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6874 LenP2D= 22168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.02D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00264 0.00541 0.00811 0.01175 0.01703 0.01869 0.02006 0.02061 0.02087 0.02116 0.02127 0.02137 0.02184 0.02248 0.02350 0.02510 0.03037 0.03458 0.04846 0.06161 0.06769 0.06814 0.07258 0.07345 0.07390 0.11269 0.11951 0.13944 0.14854 0.15145 0.15480 0.15884 0.15938 0.15993 0.16019 0.16027 0.16237 0.16687 0.17409 0.19757 0.21610 0.22028 0.22417 0.23337 0.23494 0.24105 0.24627 0.25206 0.25472 0.26830 0.28198 0.29970 0.30416 0.32299 0.32968 0.33191 0.33382 0.33575 0.33684 0.33733 0.33858 0.33903 0.33955 0.34622 0.34673 0.34706 0.34784 0.35006 0.35319 0.38716 0.41493 0.42308 0.44746 0.45786 0.46146 0.47117 0.49770 0.51300 0.58453 0.91036 RFO step: Lambda=-6.66056439D-09. 1 2 0.00047241 0.00000019 0.00000016 0.00000001 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 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 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 3.45200 2.65982 2.75181 2.86942 2.60605 2.36892 2.67665 2.67654 2.90641 2.08560 2.09159 2.67337 2.06730 2.66114 2.06679 2.84210 2.08186 2.08538 2.65577 2.06697 2.66578 2.06678 2.56937 2.07591 2.85176 2.08029 2.09265 2.09260 2.08560 2.05817 2.02969 2.17756 2.00447 2.10110 2.02479 1.82482 1.95464 1.88448 1.87798 1.89199 2.08556 2.12817 2.06942 2.09642 2.07498 2.11178 1.92874 1.77945 1.89233 1.96803 1.95217 1.93451 2.18674 1.96040 2.13483 2.08459 2.09593 2.10266 2.07691 2.10230 2.10397 2.08126 2.08013 2.12179 2.14640 2.03532 2.10146 2.18282 2.06603 2.03431 1.93753 1.93241 1.95094 1.85938 1.88950 1.89089 -0.00148 3.12878 1.22597 -2.98414 -0.93915 1.50819 -2.67897 -0.63714 0.09679 -3.09686 3.12825 -0.02304 -0.00142 3.13047 -3.12984 0.01357 0.00097 -3.13881 0.42337 -2.76850 -1.61674 1.47457 2.62765 -0.56422 0.00032 3.14100 -3.13190 0.00878 0.00058 3.14148 3.14032 -0.00197 -2.00368 1.13415 2.30072 -0.84464 0.10641 -3.03895 3.14012 0.00125 -0.00055 -3.13942 -3.14058 -0.00170 0.00171 3.14058 -3.12570 0.02283 0.01980 -3.11485 2.10121 -2.12049 -0.01053 -1.04721 1.01428 3.12424 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 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 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00008 0.00003 0.00002 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00010 -0.00012 -0.00010 -0.00009 -0.00008 -0.00017 -0.00018 -0.00016 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00005 0.00003 0.00001 0.00001 0.00000 0.00067 0.00064 0.00065 0.00062 0.00066 0.00063 -0.00003 0.00000 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00029 -0.00018 -0.00034 -0.00023 -0.00025 -0.00014 0.00005 0.00001 0.00003 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00012 0.00011 0.00001 0.00000 0.00027 0.00024 0.00024 0.00028 0.00025 0.00025 0.00003 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00001 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00028 -0.00015 0.00017 0.00021 0.00021 -0.00016 -0.00017 -0.00020 0.00016 0.00013 0.00004 -0.00001 -0.00009 -0.00014 -0.00009 -0.00006 0.00003 0.00006 -0.00011 -0.00015 -0.00015 -0.00018 -0.00016 -0.00020 0.00007 0.00001 0.00012 0.00006 0.00005 0.00002 0.00002 -0.00002 0.00045 0.00043 0.00045 0.00042 0.00054 0.00051 -0.00003 0.00001 0.00003 0.00007 -0.00003 -0.00008 0.00001 -0.00004 -0.00005 -0.00003 -0.00002 0.00000 0.00036 0.00037 0.00036 0.00034 0.00036 0.00034 -0.00001 0.00000 -0.00003 -0.00015 0.00012 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00003 -0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00012 0.00002 0.00006 -0.00007 -0.00007 -0.00005 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00038 -0.00027 0.00007 0.00012 0.00013 -0.00033 -0.00034 -0.00036 0.00017 0.00011 0.00004 0.00002 -0.00007 -0.00010 -0.00007 -0.00005 0.00004 0.00006 0.00056 0.00050 0.00050 0.00044 0.00050 0.00043 0.00004 0.00001 0.00007 0.00003 0.00003 0.00000 0.00001 -0.00002 0.00017 0.00025 0.00011 0.00019 0.00029 0.00037 0.00002 0.00002 0.00006 0.00006 -0.00006 -0.00006 -0.00003 -0.00003 0.00008 0.00008 -0.00001 0.00000 0.00063 0.00062 0.00060 0.00062 0.00061 0.00060 3.45199 2.65982 2.75179 2.86927 2.60617 2.36889 2.67665 2.67653 2.90637 2.08560 2.09160 2.67337 2.06730 2.66113 2.06679 2.84211 2.08187 2.08539 2.65576 2.06697 2.66579 2.06678 2.56937 2.07592 2.85176 2.08029 2.09264 2.09260 2.08559 2.05812 2.02967 2.17753 2.00449 2.10110 2.02475 1.82487 1.95462 1.88451 1.87797 1.89198 2.08556 2.12816 2.06942 2.09642 2.07499 2.11178 1.92887 1.77947 1.89240 1.96796 1.95210 1.93446 2.18670 1.96038 2.13489 2.08458 2.09592 2.10268 2.07692 2.10230 2.10397 2.08127 2.08012 2.12179 2.14638 2.03534 2.10146 2.18285 2.06600 2.03432 1.93753 1.93240 1.95094 1.85937 1.88952 1.89089 -0.00187 3.12851 1.22604 -2.98402 -0.93902 1.50787 -2.67932 -0.63751 0.09697 -3.09675 3.12830 -0.02302 -0.00150 3.13038 -3.12990 0.01353 0.00101 -3.13875 0.42393 -2.76801 -1.61624 1.47501 2.62815 -0.56379 0.00037 3.14101 -3.13183 0.00881 0.00061 3.14148 3.14033 -0.00199 -2.00351 1.13440 2.30083 -0.84445 0.10670 -3.03858 3.14014 0.00128 -0.00050 -3.13936 -3.14064 -0.00177 0.00168 3.14055 -3.12562 0.02291 0.01980 -3.11486 2.10183 -2.11988 -0.00993 -1.04658 1.01489 3.12483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.002221 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.557787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 14 14 15 15 16 16 16 13 5 6 9 10 10 7 8 10 17 18 11 19 12 20 14 21 22 13 23 13 24 15 25 16 26 27 28 29 1.8267 1.4075 1.4562 1.5184 1.3791 1.2536 1.4164 1.4164 1.538 1.1037 1.1068 1.4147 1.094 1.4082 1.0937 1.504 1.1017 1.1035 1.4054 1.0938 1.4107 1.0937 1.3597 1.0985 1.5091 1.1008 1.1074 1.1074 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 2 2 7 2 2 2 10 10 17 5 5 11 5 5 12 3 3 3 14 14 21 3 3 4 7 7 13 8 8 13 1 1 11 9 9 15 14 14 16 15 15 15 27 27 28 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 10 7 8 8 10 17 18 17 18 18 11 19 19 12 20 20 14 21 22 21 22 22 4 6 6 13 23 23 13 24 24 11 12 12 15 25 25 16 26 26 27 28 29 28 29 29 117.9243 116.2929 124.7651 114.8476 120.3842 116.0119 104.5546 111.9925 107.9727 107.6003 108.403 119.4936 121.9354 118.5688 120.1161 118.8875 120.9963 110.5089 101.9547 108.4227 112.7598 111.8512 110.8395 125.2911 112.3225 122.317 119.4382 120.0882 120.4736 118.9984 120.4528 120.5488 119.2476 119.1827 121.5695 122.9795 116.6154 120.4047 125.0663 118.3749 116.5577 111.0125 110.719 111.7805 106.5344 108.2605 108.3403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 5 10 10 10 9 9 2 2 8 8 2 2 7 7 2 2 17 17 18 18 5 5 19 19 5 5 20 20 3 3 21 21 22 22 7 7 23 23 8 8 24 24 9 9 25 25 14 14 14 26 26 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 5 5 6 6 6 9 9 9 10 10 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 7 8 10 17 18 14 21 22 4 6 11 19 11 19 12 20 12 20 3 4 3 4 3 4 13 23 13 23 13 24 13 24 15 25 15 25 15 25 1 12 1 12 1 11 1 11 16 26 16 26 27 28 29 27 28 -0.0851 179.2659 70.2428 -170.9787 -53.8094 86.4131 -153.4938 -36.5055 5.5459 -177.4369 179.2357 -1.3199 -0.0815 179.3629 -179.3264 0.7777 0.0555 -179.8404 24.2572 -158.6236 -92.6324 84.4868 150.5535 -32.3273 0.0186 179.9663 -179.4445 0.5032 0.0332 179.9935 179.9269 -0.1128 -114.8022 64.9818 131.8218 -48.3942 6.097 -174.119 179.9158 0.0717 -0.0317 -179.8758 -179.9418 -0.0977 0.0979 179.9421 -179.0892 1.3081 1.1347 -178.468 120.3902 -121.4953 -0.6035 -60.0006 58.1139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.5795999999999 AuxInfo=1/0/N:16,15,14,11,12,7,8,9,6,13,5,10,1,4,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s14;s15;s6;s6;s7;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854076 0.000000 8.444873 3.243668 0.000000 6.826623 3.150147 2.268280 0.000000 4.472113 1.390236 4.271791 3.420285 0.000000 6.769691 1.435353 2.343229 2.464172 2.435634 0.000000 3.994069 2.482191 4.586890 3.047450 1.397908 2.929928 0.000000 3.987229 2.317704 5.421296 4.750802 1.409701 3.641178 2.460766 0.000000 9.267746 4.527167 1.467567 2.742084 5.397741 3.733892 5.534547 6.532491 0.000000 7.197440 2.440452 1.368074 1.206042 3.177914 1.526070 3.275740 4.469927 2.432493 0.000000 2.694995 3.719396 5.934143 4.218344 2.402341 4.316744 1.398310 2.820260 6.779822 4.621126 0.000000 2.695882 3.609229 6.592120 5.565244 2.408634 4.822247 2.826031 1.391367 7.606802 5.523876 2.448266 0.000000 1.724799 4.130346 6.789489 5.328147 2.747324 5.070102 2.411378 2.407222 7.696655 5.565211 1.395958 1.401429 0.000000 9.234014 4.780401 2.400046 3.425475 5.571184 4.412776 5.848210 6.488736 1.493130 3.202181 6.981016 7.517002 7.718657 0.000000 9.709486 5.868983 3.635992 4.167421 6.473996 5.579261 6.597174 7.344932 2.488350 4.258770 7.581306 8.230949 8.324258 1.336214 0.000000 10.035852 6.605476 4.848521 5.322434 7.120338 6.590767 7.347204 7.766195 3.880025 5.404694 8.197003 8.566389 8.753835 2.489980 1.489732 0.000000 7.676302 1.982299 2.374007 3.331406 3.252756 1.113999 3.973308 4.231215 3.839779 2.193896 5.335992 5.526071 5.962138 4.537124 5.817017 6.814218 0.000000 6.587174 2.111747 3.151953 2.782024 2.650343 1.105619 2.789796 3.899408 4.465850 2.177569 4.091090 4.909721 4.963624 5.317695 6.426771 7.512302 1.822371 0.000000 4.855157 2.791782 4.068100 2.252511 2.179225 2.690231 1.091945 3.453335 4.916360 2.701305 2.160445 3.917257 3.401922 5.434354 6.164126 7.085588 3.799741 2.424156 0.000000 4.865760 2.488921 5.568746 5.326425 2.166800 3.896509 3.435579 1.088598 6.723733 4.836685 3.908427 2.170333 3.408410 6.586992 7.510979 7.843752 4.217345 4.315670 4.338683 0.000000 10.266421 5.230109 2.004151 3.678330 6.240164 4.308637 6.449083 7.366240 1.107668 3.211740 7.743475 8.512994 8.660589 2.173310 3.076349 4.421439 4.164632 4.996184 5.808780 7.469767 0.000000 9.117103 4.904280 2.107036 2.397061 5.562590 4.024681 5.417229 6.797374 1.106030 2.557591 6.577381 7.743232 7.631093 2.189583 2.742062 4.210166 4.358559 4.550813 4.645147 7.151364 1.822391 0.000000 2.846077 4.631674 6.472126 4.508478 3.397485 5.010733 2.162769 3.911312 7.187920 5.126579 1.091167 3.433793 2.165322 7.462214 7.950385 8.612656 6.080987 4.662058 2.489743 4.999547 8.162693 6.822854 0.000000 2.842120 4.477686 7.517599 6.607198 3.406961 5.770591 3.916721 2.160556 8.530488 6.519968 3.431468 1.090836 2.168163 8.337005 9.025636 9.232111 6.376598 5.896689 5.007827 2.516759 9.424573 8.725204 4.326607 0.000000 9.013531 4.324652 2.488860 3.774199 5.215088 4.194676 5.741795 5.965502 2.181759 3.294312 6.887068 7.067411 7.458346 1.091735 2.133820 2.766404 4.185046 5.219478 5.511295 5.907741 2.736677 3.067877 7.508899 7.804933 0.000000 10.095573 6.507844 4.077667 4.317777 7.034058 6.063116 6.961031 8.011448 2.747217 4.618788 7.902367 8.831364 8.769631 2.126327 1.092403 2.183975 6.378124 6.786083 6.392226 8.284976 3.255904 2.601598 8.133789 9.681584 3.110269 0.000000 11.122411 7.617113 5.626021 6.253526 8.190208 7.528797 8.417405 8.842301 4.517376 6.316708 9.280623 9.659217 9.852038 3.226561 2.148147 1.099321 7.676142 8.450261 8.113515 8.884026 4.851950 4.840402 9.671691 10.312142 3.554842 2.536580 0.000000 9.597090 6.834072 5.408737 5.441574 7.139110 6.927244 7.236318 7.731478 4.503927 5.722333 7.924563 8.371030 8.452036 3.199595 2.143252 1.100746 7.302117 7.789531 7.014214 7.907205 5.199559 4.636426 8.262124 9.012572 3.506459 2.555274 1.771142 0.000000 9.853988 6.272351 4.860151 5.542400 6.844573 6.430506 7.267375 7.337317 4.152854 5.440924 8.129251 8.185017 8.539583 2.661076 2.171174 1.098500 6.561741 7.431341 7.146728 7.280986 4.677055 4.697145 8.668097 8.766574 2.477488 3.108496 1.769144 1.767027 0.000000 0.8198537 0.1761088 0.1619987 -9.97427 -9.96610 -9.96310 -9.95100 -9.91337 -9.91319 -9.91037 -9.90839 -9.90725 -9.90572 -9.89219 -9.17946 -7.00470 -6.99131 -6.99087 -1.04579 -0.99218 -0.96422 -0.82380 -0.77027 -0.74572 -0.71230 -0.69312 -0.67674 -0.64052 -0.60636 -0.56870 -0.54561 -0.51634 -0.51300 -0.50209 -0.47252 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69816 -18.81515 -18.80161 -18.77744 -10.04017 -9.97427 -9.96610 -9.96310 -9.95100 -9.91337 -9.91319 -9.91037 -9.90839 -9.90725 -9.90572 -9.89219 -9.17946 -7.00470 -6.99131 -6.99087 -1.04579 -0.99218 -0.96422 -0.82380 -0.77027 -0.74572 -0.71230 -0.69312 -0.67674 -0.64052 -0.60636 -0.56870 -0.54561 -0.51634 -0.51300 -0.50209 -0.47252 -0.45089 -0.44317 -0.43537 -0.42465 -0.40786 -0.40485 -0.39240 -0.38576 -0.38547 -0.37740 -0.37145 -0.36055 -0.34553 -0.33519 -0.33195 -0.32505 -0.31816 -0.30849 -0.29191 -0.27297 -0.26883 -0.26464 -0.24401 -0.23712 -0.22608 -0.19121 -0.06236 -0.04314 -0.02899 -0.02848 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6.765413 6.206289 1.359651 0.000000 6.935202 6.682427 4.825204 4.850063 6.165933 6.330680 5.244662 7.003866 3.937973 5.105506 5.297039 7.044581 6.245973 2.546299 1.509086 0.000000 7.897223 2.036250 2.936631 2.916622 3.322175 1.103653 3.964804 4.410871 4.313806 2.151984 5.369973 5.704480 6.082124 5.259803 5.995014 7.218625 0.000000 6.822695 2.133711 3.290536 2.610089 2.737273 1.106823 2.796180 4.065723 4.559396 2.149414 4.146501 5.088308 5.100643 5.031619 5.498709 6.468632 1.792872 0.000000 4.959396 2.807039 3.305072 3.094625 2.200520 2.617636 1.093966 3.460554 4.190065 2.690546 2.162937 3.933034 3.417903 3.935951 4.251497 4.805482 3.708437 2.299857 0.000000 4.982860 2.556269 4.559393 6.054322 2.167708 4.010067 3.439746 1.093699 5.823121 4.870043 3.922812 2.183015 3.430080 6.061502 7.138103 7.831007 4.461186 4.514428 4.356348 0.000000 8.084027 4.646697 2.052398 3.763072 4.994808 4.452189 5.204428 5.707701 1.101675 3.260834 6.072507 6.507334 6.655866 2.181196 3.317925 4.637853 4.787912 5.322307 5.055817 5.917132 0.000000 8.523633 4.808972 2.140681 2.463033 5.247344 4.079648 5.145637 6.307490 1.103535 2.585447 6.141730 7.141403 7.052648 2.171448 2.659849 4.167492 4.419388 4.703394 4.623831 6.679732 1.815621 0.000000 2.925961 4.672128 5.234381 5.388629 3.439027 4.979921 2.179272 3.923091 5.798925 5.019979 1.093793 3.447000 2.174992 4.969903 5.099696 4.925334 6.068117 4.669112 2.486248 5.016604 6.547625 6.424832 0.000000 2.930930 4.556306 6.125206 7.509797 3.441819 5.860468 3.933035 2.177249 7.084730 6.477628 3.446596 1.093694 2.180488 6.785347 7.676503 7.900180 6.586307 6.097983 5.026636 2.525771 7.249821 8.048414 4.346996 0.000000 6.068944 4.770170 2.863052 4.207942 4.370949 4.834992 4.039638 4.975816 2.224640 3.770647 4.379875 5.256770 4.972731 1.098527 2.137115 2.797544 5.640191 5.380245 4.023005 5.576842 2.557190 3.131747 4.619062 6.024196 0.000000 8.126315 6.006254 3.738038 3.231451 5.965802 5.266677 5.282513 7.070721 2.717450 3.809041 5.889100 7.534148 6.993886 2.117343 1.100841 2.230401 5.930268 5.482630 4.583371 7.744267 3.598457 2.392994 5.754063 8.495601 3.101320 0.000000 7.895176 7.697804 5.651073 5.626298 7.238316 7.292723 6.347927 8.060137 4.562589 5.980728 6.388551 8.093332 7.301080 3.269968 2.168428 1.107384 8.124161 7.456108 5.887040 8.856500 5.149627 4.655575 5.982975 8.914688 3.570976 2.602384 0.000000 6.791284 6.795763 5.238608 4.853812 6.214954 6.357458 5.109841 7.132730 4.570171 5.244958 5.087049 7.118120 6.168770 3.272414 2.164716 1.107356 7.292168 6.303366 4.554404 8.043148 5.412382 4.705218 4.531504 8.024019 3.569646 2.586798 1.774967 0.000000 6.174298 6.622420 4.971905 5.402791 5.935800 6.512419 5.054066 6.577598 4.202840 5.421415 4.887906 6.453130 5.645728 2.701207 2.175170 1.103652 7.453413 6.704349 4.840467 7.413548 4.761654 4.684655 4.550008 7.218456 2.493429 3.138448 1.791716 1.792595 0.000000 0.5732914 0.2723791 0.2059238 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7157 LenP2D= 23238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.49D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1149.48127719050 -1149.48521130551 -0.003934115008 -1149.66176601636 -0.176554710845 -1149.13113653549 0.530629480871 -1149.73409581468 -0.602959279196 -1149.78494859738 -0.050852782697 -1149.78719871449 -0.002250117113 -1149.78728000871 -0.000081294218 -1149.78729458907 -0.000014580356 -1149.78729815967 -0.000003570604 -1149.78722570354 0.000072456133 -1149.78722605932 -0.000000355779 -1149.78722592833 0.000000130983 -1149.78722610418 -0.000000175846 -1149.78722611520 -0.000000011019 -1149.78722611537 -0.000000000172 -1149.78722611553 -0.000000000162 -1149.78722611553 0.000000000004 -1149.78722612 18 1.146136391003e+03 -4.930914381699e+03 1.521482247920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23975367e+00 7.60175417e-01 3.88265888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031791087 -0.027390620 -0.023561107 -0.000985151 -0.004968778 0.007289958 -0.001287217 0.006218313 0.018521706 0.006630832 -0.019928546 -0.067992760 0.000229125 -0.007005778 0.012693031 -0.002832735 0.010783926 0.012723833 -0.003644964 0.009038513 -0.004722049 -0.000362986 -0.000482662 -0.001721760 -0.005509888 0.012736966 0.000971429 0.001906082 0.025482028 0.055550260 0.001856868 0.001330907 -0.005329821 0.003611373 -0.005786267 0.004333778 -0.016019963 0.013777409 0.011253281 0.007682041 0.009340844 0.001388003 -0.008894664 -0.011263632 -0.004816825 -0.004035388 -0.010665530 0.001789542 -0.002093466 0.003456176 -0.012803990 0.000651806 0.000323505 -0.001851662 -0.000447723 -0.000572081 0.000129592 -0.001106783 0.000637917 0.002763020 -0.002284401 -0.001335898 -0.004008294 -0.003429574 -0.001075241 0.000528608 0.000722761 -0.000158855 -0.001787118 0.001613281 -0.001680973 0.000422256 -0.001944057 -0.003509026 0.003864055 0.001590224 0.005560139 -0.004053990 -0.005438584 -0.000799298 -0.001253744 -0.000361751 -0.002928870 -0.004059730 0.002393813 0.000865413 0.003740496 0.067992760 0.012672897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.80617107452 -1149.80642666195 -0.000255587431 -1149.80642266979 0.000003992160 -1149.80642818487 -0.000005515080 -1149.80644741136 -0.000019226487 -1149.80644690152 0.000000509841 -1149.80644777796 -0.000000876442 -1149.80644790561 -0.000000127650 -1149.80644800617 -0.000000100563 -1149.80644801010 -0.000000003928 -1149.80644801014 -0.000000000040 -1149.80644801014 0.000000000000 -1149.80644801 12 1.145184575459e+03 -4.984811492519e+03 1.548945376210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97450 1.01054 1.08651 0.92877 1.80184 1.78421 1.80155 0.22784 0.22882 0.22755 0.90682 0.68665 0.90645 0.96508 0.61653 0.94579 1.13233 0.85934 0.94540 0.90678 1.23645 1.00455 1.19000 0.41261 0.18979 0.37123 1.13245 0.85922 0.95682 0.89158 1.05795 1.18159 1.16401 0.26017 0.38979 0.33496 1.13254 0.85914 0.97641 0.85818 1.22980 1.06603 1.07698 0.37368 0.37530 0.29780 1.17446 0.81406 0.77856 0.28716 0.84863 0.77032 0.91218 0.10534 -0.03735 -0.04079 1.17436 0.81410 0.74560 0.66129 0.83667 0.86193 0.91276 0.08776 0.15738 0.17161 1.17432 0.81417 0.74952 0.51386 0.84096 0.90695 0.88879 0.22699 0.08875 0.10652 1.17435 0.81412 0.75134 0.54822 0.81761 0.89687 0.91171 0.19896 0.06028 0.19011 1.17445 0.81411 0.75133 0.65754 0.67637 0.92590 0.97905 0.08525 0.10557 0.20280 1.17464 0.81398 0.80988 0.23916 0.90039 0.74832 0.78904 0.03793 0.13223 0.09222 1.17438 0.81408 0.75244 0.53607 0.80894 0.89300 0.91212 0.15827 0.02456 0.14465 1.17439 0.81412 0.75478 0.51501 0.81842 0.90970 0.88556 0.20818 0.06744 0.03541 1.17448 0.81403 0.74746 0.64861 0.86644 0.75747 0.91577 0.17939 -0.01221 0.02935 1.17443 0.81417 0.75663 0.45546 0.82180 0.88638 0.88739 0.20204 0.10338 0.05419 1.17453 0.81415 0.76482 0.47447 0.77239 0.90819 0.87519 0.20025 0.06734 0.07210 1.17421 0.81438 0.72691 0.71032 0.92365 0.88640 0.91625 0.21768 0.15361 0.20725 0.50767 0.22950 0.50725 0.25624 0.51383 0.23217 0.51040 0.23106 0.51312 0.25832 0.50913 0.25689 0.51160 0.23460 0.51146 0.23181 0.51313 0.24534 0.51381 0.25673 0.50585 0.26568 0.50581 0.26460 0.50959 0.26137 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 Cl O O O C C C C C C C C C C C C H H H H H H H H H H H H H -0.067316 -0.248474 -0.228542 -0.245874 0.387429 -0.423470 -0.310840 -0.363558 -0.372370 0.262209 -0.218495 -0.183005 -0.120789 -0.155877 -0.123426 -0.730654 0.262827 0.236519 0.254003 0.258541 0.228560 0.233971 0.253800 0.256732 0.241529 0.229462 0.228470 0.229594 0.229045 0.00000 -7.54257153e-01 2.82572718e-01 1.11210781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9171 0.7182 0.2827 2.0667 -94.8850 -106.1118 -97.6842 6.6463 2.2318 1.7589 4.6753 -6.5515 1.8761 6.6463 2.2318 1.7589 52.1970 56.3387 -14.3117 32.4112 7.3385 5.1213 32.7979 -5.7879 14.1039 -25.1651 -3344.0803 -2727.1901 -666.8347 571.1030 -95.9388 685.7962 -152.4580 -156.8184 -200.6323 -1056.7582 -627.5005 -578.4528 -51.3317 -79.1489 191.1731 0 -1149.806448 8.122E-9 8.876E-6 3.4760058,-4.8708721,1.3948663,4.9413623,1.6592975,1.3076685 C01 [X(C12H13Cl1O3)] -0.7542572 0.2825727 0.1112108 @ 0.000000891 0.000005414 -0.000001822 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0.000000608 -0.000001058 -0.000001320 0.000000741 -0.000002870 227.5795999999999 AuxInfo=1/0/N:16,15,14,11,12,7,8,9,6,13,5,10,1,4,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s14;s15;s6;s6;s7;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000254514 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.5795999999999 0 1 AuxInfo=1/0/N:16,15,14,11,12,7,8,9,6,13,5,10,1,4,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s14;s15;s6;s6;s7;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28369.inp" -scrdir="/scratch/" chk=000254514-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254514 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000176 0.000058 0.117033 0.031780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.127827e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.8751411232 194 448 194 63 63 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 29 29 29 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 0 227.5795999999999 AuxInfo=1/0/N:16,15,14,11,12,7,8,9,6,13,5,10,1,4,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s14;s15;s6;s6;s7;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032686 0.000000 7.033019 2.754663 0.000000 7.874862 3.677141 2.338972 0.000000 4.629484 1.407514 3.247010 4.202251 0.000000 6.912143 1.456197 2.424553 2.449155 2.453833 0.000000 4.116394 2.502188 3.512296 3.923684 1.416423 2.899734 0.000000 4.110209 2.379619 4.250871 5.557402 1.416364 3.717738 2.458001 0.000000 7.651551 4.245011 1.518432 2.798746 4.526545 3.833385 4.508424 5.450087 0.000000 7.193248 2.539761 1.379061 1.253579 3.174622 1.538005 3.226164 4.460958 2.462229 0.000000 2.796533 3.768371 4.655030 5.138615 2.445535 4.313185 1.414688 2.829318 5.422554 4.537067 0.000000 2.799980 3.687055 5.233129 6.470733 2.447586 4.898788 2.839362 1.408211 6.226053 5.482408 2.457821 0.000000 1.826722 4.206524 5.384466 6.276633 2.802763 5.116802 2.435307 2.428812 6.198362 5.494224 1.405372 1.410671 0.000000 6.823729 4.785202 2.483497 3.403073 4.619408 4.520857 4.228482 5.471821 1.503973 3.217224 4.800243 5.924756 5.612558 0.000000 7.252415 5.701761 3.520082 3.596991 5.464707 5.217799 4.769554 6.430743 2.517300 3.847278 5.211755 6.765412 6.206289 1.359651 0.000000 6.935202 6.682426 4.825204 4.850062 6.165933 6.330680 5.244662 7.003865 3.937973 5.105505 5.297038 7.044581 6.245973 2.546299 1.509085 0.000000 7.897224 2.036250 2.936631 2.916621 3.322176 1.103653 3.964804 4.410871 4.313805 2.151984 5.369973 5.704480 6.082124 5.259803 5.995014 7.218625 0.000000 6.822695 2.133711 3.290536 2.610088 2.737273 1.106823 2.796180 4.065723 4.559395 2.149413 4.146500 5.088307 5.100643 5.031619 5.498709 6.468631 1.792872 0.000000 4.959396 2.807040 3.305073 3.094625 2.200521 2.617636 1.093966 3.460554 4.190065 2.690546 2.162936 3.933033 3.417903 3.935952 4.251497 4.805481 3.708438 2.299857 0.000000 4.982860 2.556269 4.559393 6.054321 2.167707 4.010067 3.439746 1.093699 5.823120 4.870043 3.922812 2.183015 3.430079 6.061502 7.138103 7.831006 4.461186 4.514428 4.356348 0.000000 8.084027 4.646696 2.052398 3.763072 4.994808 4.452189 5.204428 5.707701 1.101675 3.260834 6.072507 6.507334 6.655866 2.181197 3.317925 4.637853 4.787911 5.322307 5.055818 5.917132 0.000000 8.523633 4.808972 2.140681 2.463034 5.247345 4.079648 5.145637 6.307490 1.103535 2.585447 6.141730 7.141403 7.052648 2.171448 2.659850 4.167492 4.419387 4.703394 4.623831 6.679732 1.815621 0.000000 2.925961 4.672127 5.234381 5.388629 3.439026 4.979921 2.179272 3.923091 5.798925 5.019978 1.093793 3.447000 2.174993 4.969903 5.099696 4.925334 6.068118 4.669111 2.486247 5.016603 6.547625 6.424833 0.000000 2.930930 4.556306 6.125205 7.509797 3.441819 5.860468 3.933036 2.177249 7.084730 6.477628 3.446596 1.093695 2.180488 6.785348 7.676504 7.900180 6.586308 6.097983 5.026636 2.525771 7.249821 8.048414 4.346996 0.000000 6.068944 4.770169 2.863051 4.207941 4.370948 4.834992 4.039637 4.975816 2.224640 3.770646 4.379875 5.256770 4.972730 1.098527 2.137115 2.797545 5.640191 5.380244 4.023005 5.576842 2.557190 3.131747 4.619062 6.024195 0.000000 8.126315 6.006254 3.738038 3.231452 5.965803 5.266677 5.282513 7.070722 2.717450 3.809041 5.889100 7.534148 6.993886 2.117343 1.100842 2.230400 5.930268 5.482630 4.583371 7.744267 3.598457 2.392995 5.754064 8.495601 3.101320 0.000000 7.895176 7.697803 5.651072 5.626298 7.238315 7.292722 6.347926 8.060136 4.562589 5.980727 6.388551 8.093331 7.301080 3.269967 2.168427 1.107383 8.124161 7.456107 5.887039 8.856499 5.149626 4.655574 5.982975 8.914688 3.570976 2.602383 0.000000 6.791283 6.795762 5.238607 4.853812 6.214954 6.357458 5.109840 7.132730 4.570171 5.244957 5.087048 7.118120 6.168770 3.272413 2.164716 1.107356 7.292167 6.303365 4.554403 8.043147 5.412382 4.705218 4.531503 8.024019 3.569645 2.586798 1.774967 0.000000 6.174298 6.622419 4.971904 5.402791 5.935800 6.512418 5.054065 6.577597 4.202839 5.421415 4.887906 6.453130 5.645728 2.701206 2.175169 1.103652 7.453412 6.704348 4.840466 7.413547 4.761654 4.684655 4.550008 7.218456 2.493429 3.138448 1.791716 1.792595 0.000000 C12H13ClO3 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 0 227.5795999999999 AuxInfo=1/0/N:16,15,14,11,12,7,8,9,6,13,5,10,1,4,3,2/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:29ClOOO1C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s14;s15;s6;s6;s7;s8;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5732914 0.2723791 0.2059238 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= 8001 NPrTT= 40277 LenC2= 7157 LenP2D= 23238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.49D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1149.51317296126 -1149.46799012384 0.045182837424 -1149.65056671968 -0.182576595846 -1149.20654713741 0.444019582273 -1149.77235672909 -0.565809591681 -1149.80369994689 -0.031343217802 -1149.80636343901 -0.002663492121 -1149.80647619709 -0.000112758073 -1149.80648641050 -0.000010213414 -1149.80649001103 -0.000003600533 -1149.80638499071 0.000105020322 -1149.80638584482 -0.000000854104 -1149.80638539036 0.000000454454 -1149.80638601907 -0.000000628705 -1149.80638604179 -0.000000022727 -1149.80638604306 -0.000000001263 -1149.80638604332 -0.000000000259 -1149.80638604332 -0.000000000003 -1149.80638604334 -0.000000000023 -1149.80638604 19 1.145185010456e+03 -4.984812348246e+03 1.548945810623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614078. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 2.40D+02 8.65D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 7.24D+01 1.77D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 4.38D-01 1.22D-01. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 3.75D-04 3.06D-03. 63 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 6.19D-08 2.07D-05. 7 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 6.01D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 1.65D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.521 -22.444 155.738 -19.434 -18.623 113.905 271.518 -47.535 276.883 -61.987 -66.388 234.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643.300S 2018-02-14T06:15:22.000+01:00 -100.70057 -18.81658 -18.80673 -18.77319 -10.04148 -9.98083 -9.97752 -9.96554 -9.96495 -9.92593 -9.92494 -9.92260 -9.92031 -9.91846 -9.91143 -9.90049 -9.17958 -7.00534 -6.99155 -6.99136 -1.02012 -0.98323 -0.94172 -0.80951 -0.76241 -0.74056 -0.70873 -0.69450 -0.67673 -0.64954 -0.60539 -0.57317 -0.55010 -0.52184 -0.50652 -0.50134 -0.45869 -0.45310 -0.43771 -0.43218 -0.42069 -0.41101 -0.40444 -0.40297 -0.39126 -0.37568 -0.37163 -0.36526 -0.35811 -0.34797 -0.34041 -0.33054 -0.32134 -0.31682 -0.31072 -0.29526 -0.26856 -0.26798 -0.26732 -0.24413 -0.24176 -0.23046 -0.20002 -0.06300 -0.05105 -0.04373 -0.03851 -0.01324 0.03798 0.06200 0.08005 0.08944 0.09309 0.10206 0.11304 0.11720 0.12561 0.13508 0.13570 0.13856 0.14586 0.14995 0.15958 0.16320 0.17011 0.17319 0.18456 0.19654 0.20363 0.22139 0.23068 0.24030 0.24331 0.24942 0.25434 0.27406 0.28228 0.28613 0.29374 0.29727 0.30545 0.30695 0.31712 0.32819 0.33344 0.34630 0.35161 0.35335 0.36699 0.37134 0.38307 0.38621 0.39132 0.39553 0.40345 0.40799 0.41630 0.41983 0.42741 0.44630 0.45962 0.46822 0.47785 0.48828 0.50245 0.51344 0.52789 0.57898 0.58763 0.60533 0.61060 0.61768 0.63135 0.64168 0.68384 0.68872 0.70980 0.73425 0.75301 0.77805 0.78183 0.80437 0.83890 0.85014 0.86169 0.87608 0.87804 0.90342 0.91923 0.92972 0.94607 0.94937 0.96917 0.98619 1.03321 1.04594 1.05371 1.06622 1.07414 1.07868 1.09654 1.11312 1.16681 1.17205 1.22253 1.24621 1.28029 1.30858 1.32336 1.33488 1.46272 1.68331 1.72285 1.80248 5.87715 5.90797 5.91203 8.80221 22.24992 22.36699 22.39099 22.49762 22.54154 22.55554 22.55926 22.60443 22.60935 22.67572 22.69510 22.76044 41.49929 41.53106 41.55580 217.70317 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 Cl O O O C C C C C C C C C C C C H H H H H H H H H H H H H -0.067265 -0.248565 -0.228419 -0.245716 0.387869 -0.423489 -0.310973 -0.363629 -0.372386 0.261818 -0.218539 -0.182947 -0.120917 -0.155864 -0.123534 -0.730632 0.262847 0.236536 0.254029 0.258547 0.228561 0.233995 0.253758 0.256698 0.241627 0.229486 0.228470 0.229598 0.229035 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 Cl O O O C C C C C C C C C C C C -0.067265 -0.248565 -0.228419 -0.245716 0.387869 0.075895 -0.056943 -0.105082 0.090171 0.261818 0.035219 0.073751 -0.120917 0.085763 0.105952 -0.043529 0.00000 7.66067333e-01 1.85597110e-01 2.00438081e-01 1.64521366e+02 -2.24443728e+01 1.55737660e+02 -1.94337196e+01 -1.86234548e+01 1.13905284e+02 -17.4616 -15.8024 -3.8093 -0.0021 -0.0018 -0.0017 5.6096 20.1009 40.6467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.0558 19.9696 40.5360 55.7205 63.0770 91.7077 112.1419 175.8097 185.7680 198.0617 204.3894 241.7325 283.6446 311.0445 324.8014 332.8157 380.4046 414.2027 415.9786 495.8539 498.9374 543.1152 562.9349 604.9301 623.6282 657.6959 694.6913 747.9644 771.7478 803.0145 807.4357 823.1830 878.7090 906.0785 929.6509 952.6921 977.3922 982.4986 988.7377 1004.5819 1009.9761 1047.3722 1070.4574 1096.3243 1109.3767 1150.0433 1174.7688 1180.6593 1221.0942 1228.4018 1248.4211 1289.7760 1291.3848 1308.7390 1341.6053 1347.1406 1372.5796 1393.5041 1402.5829 1449.3643 1452.4836 1459.7041 1468.0923 1471.8242 1585.7292 1603.3065 1622.1278 1686.0621 2970.2912 3006.8752 3033.7032 3045.2798 3079.5918 3081.9439 3100.1283 3104.7243 3122.6636 3152.9124 3160.0425 3173.4045 3180.1672 4.1545 5.9737 4.0404 4.6864 8.6051 2.7481 2.5730 4.0695 3.4390 1.5931 4.3713 4.2228 3.1172 4.1267 3.5175 7.0637 4.4005 3.0762 5.0677 2.8198 2.7395 6.2552 3.5682 6.4043 6.9901 4.5221 3.5900 2.9194 4.9994 1.3187 2.1286 1.5244 3.6363 2.3952 1.3333 1.3426 1.3324 1.1993 3.8650 2.1968 6.2438 1.5767 2.5547 3.7880 1.3199 2.2827 1.4018 2.2788 3.8275 1.1994 1.2325 1.2587 1.2536 1.2459 1.2706 1.3148 5.7874 1.2377 3.7439 1.0864 1.1063 1.0476 1.0595 2.3736 7.2053 6.8509 9.9493 5.9308 1.0367 1.0609 1.0578 1.0965 1.0956 1.1012 1.0974 1.0996 1.0973 1.0883 1.0885 1.0966 1.0978 0.0007 0.0014 0.0039 0.0086 0.0202 0.0136 0.0191 0.0741 0.0699 0.0368 0.1076 0.1454 0.1478 0.2352 0.2186 0.4610 0.3752 0.3109 0.5167 0.4085 0.4018 1.0871 0.6662 1.3808 1.6017 1.1525 1.0208 0.9623 1.7544 0.5010 0.8176 0.6086 1.6543 1.1586 0.6789 0.7180 0.7499 0.6821 2.2262 1.3062 3.7525 1.0191 1.7247 2.6825 0.9571 1.7788 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