Gaussian 09 GINC-KIMIK2028 CBGUSER 000289915 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.17629999999986 0 1 AuxInfo=1/0/N:12,13,15,16,8,9,11,14,7,10,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,12.1,13.1,14.1/rA:25SOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s1s7;s2s3;s10;s11;s11;s6;s12s14;s13s14;s7;s8;s8;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3249.inp" -scrdir="/scratch/" chk=000289915.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 000289915 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 8 9 7 10 10 6 6 14 8 9 17 18 19 20 21 11 12 13 15 22 16 23 15 16 24 25 1.839 1.8387 1.4625 1.377 1.2084 1.2187 1.2188 1.4887 1.5329 1.5338 1.1083 1.1009 1.0968 1.0971 1.1001 1.4904 1.4039 1.4021 1.3956 1.0959 1.3963 1.0959 1.4018 1.4015 1.0965 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 4 4 5 2 2 2 8 8 9 1 1 1 7 7 18 1 1 1 7 7 20 2 2 3 10 10 12 11 11 15 11 11 16 6 6 15 12 12 14 13 13 14 1 2 6 6 6 7 7 7 7 7 7 8 8 8 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 9 10 5 14 14 8 9 17 9 17 17 7 18 19 18 19 19 7 20 21 20 21 21 3 11 11 12 13 13 15 22 22 16 23 23 15 16 16 14 24 24 14 25 25 78.8269 118.308 125.2393 117.3855 117.3753 106.4433 108.5553 109.6556 99.1753 116.3071 115.8626 90.9027 113.2345 114.0841 114.0674 115.3907 108.4867 90.889 114.0322 113.2017 115.3663 114.2297 108.4519 121.9401 110.0984 127.961 117.8086 121.2886 120.9026 119.7218 119.782 120.4962 119.6951 119.8288 120.4761 119.1184 119.1262 121.7554 118.9403 120.9844 120.0753 118.9848 120.9603 120.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 7 7 4 4 5 5 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 2 2 3 3 10 10 13 13 10 10 12 12 11 11 22 22 11 11 23 23 6 6 16 16 6 6 15 15 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 9 9 9 7 7 7 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 18 19 7 20 21 8 9 17 3 11 15 16 15 16 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 12 13 12 13 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 12 24 12 24 13 25 13 25 3.1473 -113.6364 121.6223 -3.1456 -121.5726 113.8045 -140.6058 113.4655 -14.0155 0.8087 -179.3982 -0.0675 179.9226 179.9242 -0.0858 -116.3171 -0.2677 126.3445 -3.7502 112.2992 -121.0886 121.1937 -122.7569 3.8553 114.6471 -128.0874 -1.397 3.7508 121.0164 -112.2933 -121.5027 -4.2371 122.4532 -176.4911 3.6359 3.2862 -176.5868 -179.9354 -0.0012 -0.0619 179.8723 179.9211 -0.0997 0.052 -179.9688 0.0257 -179.9955 -179.9081 0.0708 -0.0063 179.9925 -179.9853 0.0135 -179.9902 0.0307 0.02 -179.9591 179.9805 -0.0183 -0.0297 179.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 141 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6038 LenP2D= 19979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.69D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00518 0.00781 0.00887 0.01603 0.01719 0.01985 0.02052 0.02075 0.02087 0.02103 0.02105 0.02113 0.02116 0.02946 0.03917 0.04319 0.05158 0.05537 0.05681 0.06150 0.06844 0.07889 0.09274 0.09586 0.10143 0.10295 0.11832 0.15374 0.15976 0.16000 0.16006 0.16573 0.21232 0.22006 0.22507 0.22890 0.23383 0.24655 0.24976 0.25000 0.25004 0.25079 0.27429 0.27794 0.28063 0.29271 0.30719 0.32769 0.32861 0.33628 0.33775 0.34012 0.34065 0.34070 0.34081 0.34138 0.34177 0.35308 0.41848 0.41941 0.45230 0.45615 0.45802 0.46662 0.50805 0.77321 0.95926 1.01086 RFO step: Lambda=-4.40887849D-08. 1 2 3 0.00163803 0.00000139 0.00000000 0.00000506 0.00000497 0.00000497 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.64871 3.64846 2.80709 2.64978 2.36846 2.43776 2.43812 2.81418 2.91560 2.92270 2.08396 2.07927 2.07585 2.07570 2.07963 2.82635 2.68243 2.68195 2.65756 2.06788 2.65964 2.06457 2.66884 2.66827 2.06505 2.06508 1.29939 2.05209 2.16925 2.05710 2.05683 1.95271 1.98192 1.89870 1.71469 1.96483 1.94739 1.57333 1.91360 1.98735 1.97044 2.03769 1.94984 1.57146 1.98815 1.91198 2.03796 1.96939 1.95229 2.15805 1.94863 2.17651 2.05506 2.12916 2.09896 2.09888 2.07149 2.11281 2.09527 2.08254 2.10538 2.07353 2.07240 2.13725 2.06654 2.12948 2.08717 2.06946 2.12821 2.08551 0.31544 -1.68223 2.40215 -0.31465 -2.40090 1.68090 -2.42709 1.93447 -0.24535 -0.00269 3.14009 -0.00262 3.13867 3.13935 -0.00256 -2.47330 -0.52784 1.76741 -0.38655 1.55890 -2.42903 1.66525 -2.67248 -0.37722 2.45120 -1.78958 0.50854 0.38658 2.42898 -1.55608 -1.67856 0.36384 2.66197 -3.14026 0.00207 0.00254 -3.13832 -3.14103 0.00010 -0.00016 3.14097 3.14115 -0.00062 0.00031 -3.14146 0.00006 3.14132 -3.14106 0.00021 -0.00036 3.14118 3.14142 -0.00023 3.14116 -0.00012 -0.00011 -3.14139 -3.14101 0.00064 0.00026 -3.14128 0.00000 -0.00001 -0.00007 0.00004 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00013 -0.00046 0.00017 0.00002 -0.00002 -0.00002 0.00020 0.00006 0.00011 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00010 0.00000 0.00000 0.00000 0.00010 0.00022 0.00024 -0.00011 -0.00021 -0.00027 -0.00002 -0.00005 0.00005 -0.00002 0.00003 0.00001 -0.00002 0.00008 -0.00003 0.00004 -0.00008 0.00001 -0.00011 0.00000 0.00011 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00006 -0.00005 0.00011 -0.00006 0.00003 0.00003 -0.00006 0.00004 0.00003 0.00029 0.00034 0.00033 -0.00029 -0.00034 -0.00040 -0.00058 -0.00063 -0.00061 -0.00016 -0.00011 -0.00009 -0.00008 0.00005 0.00006 -0.00056 -0.00062 -0.00061 -0.00033 -0.00039 -0.00038 -0.00078 -0.00085 -0.00084 0.00047 0.00056 0.00053 0.00033 0.00042 0.00039 0.00074 0.00083 0.00080 0.00006 0.00006 0.00010 0.00011 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00005 -0.00014 0.00006 -0.00003 0.00007 0.00007 -0.00013 0.00002 0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00010 0.00004 0.00005 -0.00006 0.00018 0.00002 0.00000 -0.00002 -0.00013 0.00002 0.00010 -0.00010 0.00003 -0.00007 0.00002 0.00000 -0.00011 0.00008 -0.00009 0.00009 0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00007 0.00004 0.00002 -0.00005 0.00004 0.00000 -0.00005 -0.00003 -0.00009 -0.00013 0.00004 0.00017 0.00015 -0.00190 -0.00197 -0.00194 -0.00012 -0.00038 0.00020 0.00019 -0.00007 -0.00008 -0.00014 -0.00001 -0.00002 0.00004 0.00017 0.00016 -0.00011 0.00001 0.00001 -0.00004 -0.00019 -0.00015 -0.00004 -0.00020 -0.00015 0.00002 -0.00013 -0.00009 0.00020 0.00012 -0.00007 -0.00014 -0.00008 -0.00005 -0.00001 0.00003 0.00008 0.00007 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00008 -0.00060 0.00023 -0.00001 0.00005 0.00005 0.00007 0.00008 0.00017 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00016 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00010 0.00005 0.00005 0.00006 0.00040 0.00025 -0.00013 -0.00023 -0.00040 -0.00003 0.00006 -0.00004 0.00000 -0.00004 0.00003 -0.00005 -0.00002 0.00006 -0.00005 0.00001 0.00004 -0.00012 -0.00003 0.00015 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00002 0.00026 0.00025 0.00019 -0.00025 -0.00016 -0.00025 -0.00249 -0.00260 -0.00256 -0.00028 -0.00049 0.00011 0.00011 -0.00002 -0.00003 -0.00069 -0.00064 -0.00063 -0.00028 -0.00023 -0.00022 -0.00090 -0.00084 -0.00083 0.00043 0.00037 0.00039 0.00028 0.00022 0.00024 0.00076 0.00070 0.00072 0.00025 0.00018 0.00004 -0.00003 -0.00009 -0.00007 -0.00002 0.00000 0.00009 0.00006 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 3.64865 3.64838 2.80649 2.65002 2.36846 2.43781 2.43817 2.81424 2.91568 2.92287 2.08397 2.07927 2.07585 2.07570 2.07963 2.82619 2.68244 2.68195 2.65756 2.06788 2.65965 2.06457 2.66884 2.66826 2.06504 2.06506 1.29940 2.05216 2.16915 2.05715 2.05688 1.95277 1.98232 1.89896 1.71456 1.96460 1.94699 1.57330 1.91366 1.98731 1.97044 2.03765 1.94987 1.57142 1.98813 1.91204 2.03791 1.96940 1.95233 2.15793 1.94860 2.17666 2.05506 2.12914 2.09898 2.09888 2.07145 2.11285 2.09526 2.08249 2.10543 2.07351 2.07238 2.13729 2.06652 2.12953 2.08714 2.06944 2.12825 2.08549 0.31570 -1.68198 2.40234 -0.31490 -2.40107 1.68066 -2.42958 1.93187 -0.24791 -0.00297 3.13959 -0.00251 3.13877 3.13932 -0.00258 -2.47399 -0.52848 1.76679 -0.38683 1.55867 -2.42924 1.66436 -2.67332 -0.37805 2.45163 -1.78921 0.50893 0.38686 2.42921 -1.55584 -1.67780 0.36454 2.66268 -3.14000 0.00226 0.00258 -3.13835 -3.14111 0.00003 -0.00018 3.14097 3.14124 -0.00056 0.00033 -3.14147 0.00006 3.14134 -3.14108 0.00021 -0.00036 3.14118 3.14144 -0.00020 3.14117 -0.00012 -0.00010 -3.14139 -3.14102 0.00062 0.00025 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.006506 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069983e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 8 9 7 10 10 6 6 14 8 9 17 18 19 20 21 11 12 13 15 22 16 23 15 16 24 25 1.9308 1.9307 1.4854 1.4022 1.2533 1.29 1.2902 1.4892 1.5429 1.5466 1.1028 1.1003 1.0985 1.0984 1.1005 1.4956 1.4195 1.4192 1.4063 1.0943 1.4074 1.0925 1.4123 1.412 1.0928 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 4 4 5 2 2 2 8 8 9 1 1 1 7 7 18 1 1 1 7 7 20 2 2 3 10 10 12 11 11 15 11 11 16 6 6 15 12 12 14 13 13 14 1 2 6 6 6 7 7 7 7 7 7 8 8 8 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 9 10 5 14 14 8 9 17 9 17 17 7 18 19 18 19 19 7 20 21 20 21 21 3 11 11 12 13 13 15 22 22 16 23 23 15 16 16 14 24 24 14 25 25 74.4498 117.5759 124.2889 117.8634 117.8477 111.8821 113.5556 108.7876 98.2447 112.5762 111.577 90.145 109.6413 113.8666 112.8979 116.7511 111.7175 90.0381 113.9125 109.5486 116.7664 112.8376 111.858 123.6471 111.6481 124.7048 117.7463 121.992 120.2617 120.2572 118.6875 121.0553 120.0501 119.3207 120.6292 118.8048 118.7396 122.4556 118.4039 122.0103 119.5858 118.5714 121.9377 119.4909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 7 7 4 4 5 5 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 2 2 3 3 10 10 13 13 10 10 12 12 11 11 22 22 11 11 23 23 6 6 16 16 6 6 15 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 8 8 9 9 9 7 7 7 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 18 19 7 20 21 8 9 17 3 11 15 16 15 16 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 12 13 12 13 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 12 24 12 24 13 25 13 18.0736 -96.3848 137.633 -18.0281 -137.5617 96.3086 -139.0617 110.8369 -14.0577 -0.1543 179.9138 -0.1498 179.8323 179.8714 -0.1465 -141.7096 -30.2433 101.2653 -22.1478 89.3185 -139.1729 95.412 -153.1217 -21.6131 140.4432 -102.5356 29.1373 22.1493 139.1705 -89.1566 -96.1746 20.8466 152.5194 -179.9235 0.1188 0.1455 -179.8123 -179.9676 0.0057 -0.0091 179.9642 179.9746 -0.0357 0.0179 -179.9925 0.0033 179.9845 -179.9694 0.0119 -0.0205 179.9764 179.99 -0.0131 179.9751 -0.0067 -0.0064 -179.9881 -179.9664 0.0366 0.0151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.17629999999986 AuxInfo=1/0/N:12,13,15,16,8,9,11,14,7,10,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,12.1,13.1,14.1/rA:25SOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s1s7;s2s3;s10;s11;s11;s6;s12s14;s13s14;s7;s8;s8;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.396983 0.000000 5.110494 2.262047 0.000000 10.366141 7.203314 7.023637 0.000000 9.590734 6.823024 7.330307 2.164486 0.000000 9.406637 6.381013 6.542340 1.218742 1.218816 0.000000 2.412593 1.462471 2.722483 8.637992 8.280367 7.839477 0.000000 1.838985 2.399572 4.023572 9.369973 8.770350 8.478026 1.532944 0.000000 1.838664 2.432861 3.728440 9.331217 8.827364 8.479812 1.533757 2.334982 0.000000 4.674906 1.376984 1.208394 6.393830 6.408593 5.748570 2.438205 3.589641 3.430170 0.000000 5.704016 2.351105 2.428379 4.939551 4.938957 4.258719 3.727039 4.653549 4.567961 1.490366 0.000000 7.027141 3.643688 2.903744 4.129356 4.725816 3.769452 4.904631 5.913808 5.774631 2.478815 1.403942 0.000000 5.650119 2.694576 3.659954 4.726699 4.129883 3.770246 4.150942 4.765506 4.797717 2.521459 1.402140 2.441114 0.000000 8.050174 4.928812 5.077063 2.317499 2.317436 1.488734 6.380183 7.085176 7.066943 4.259894 2.769985 2.409584 2.410409 0.000000 8.104977 4.771256 4.297027 2.735190 3.575228 2.492494 6.131968 7.028327 6.930838 3.767290 2.421051 1.395575 2.815979 1.401826 0.000000 6.941394 4.090425 4.842069 3.574966 2.734989 2.492279 5.545971 6.090950 6.138317 3.795689 2.419757 2.814875 1.396262 1.401457 2.448899 0.000000 3.236600 2.111282 2.276667 8.892476 8.789787 8.215237 1.108287 2.254794 2.250268 2.509007 3.972305 4.922175 4.709481 6.729791 6.254892 6.088754 0.000000 2.488209 2.428630 4.328968 8.822859 8.069524 7.873847 2.222240 1.100899 3.068420 3.644166 4.399723 5.699549 4.259242 6.555242 6.665431 5.481055 3.032205 0.000000 2.496200 3.231022 4.430204 10.068961 9.571773 9.230444 2.234895 1.096799 3.142673 4.216878 5.362049 6.515557 5.607832 7.832435 7.675640 6.919643 2.495306 1.783447 0.000000 2.495478 3.270693 3.998546 10.012308 9.655610 9.233837 2.235589 3.142206 1.097124 4.000507 5.244225 6.314392 5.652025 7.806920 7.533944 6.986657 2.488314 4.028491 3.713778 0.000000 2.486866 2.480563 3.913258 8.763783 8.165420 7.879698 2.224270 3.069134 1.100052 3.407842 4.265589 5.483457 4.316348 6.528558 6.512949 5.562983 3.028013 3.514522 4.029148 1.782634 0.000000 7.340474 4.010940 2.603293 4.809139 5.699980 4.658132 5.055049 6.182710 5.978026 2.668932 2.168070 1.095914 3.429456 3.410404 2.168171 3.910679 4.830901 6.126867 6.663619 6.360005 5.815798 0.000000 4.791513 2.331227 3.947861 5.700391 4.808926 4.658381 3.670174 4.062208 4.177253 2.740368 2.166952 3.430069 1.095912 3.410857 3.911795 2.168575 4.440867 3.481682 4.990946 5.140447 3.683736 4.326814 0.000000 9.124765 5.760786 4.987702 2.425743 3.906690 2.698766 7.068678 8.013166 7.887325 4.651476 3.423041 2.173789 3.912300 2.169767 1.096462 3.436837 7.084685 7.684085 8.606099 8.419766 7.488480 2.516198 5.008166 0.000000 7.231249 4.744905 5.804304 3.906041 2.425096 2.698175 6.153157 6.515857 6.624850 4.692200 3.421432 3.911120 2.174095 2.169158 3.436686 1.096390 6.823936 5.796200 7.385527 7.538980 5.982065 5.006978 2.516120 4.332224 0.000000 1.3583800 0.1756144 0.1600539 -14.23391 -10.05257 -9.99172 -9.98613 -9.95909 -9.94975 -9.94968 -9.94709 -9.94686 -9.93687 -9.93650 -7.68972 -5.71254 -5.70888 -5.69779 -1.18582 -1.05467 -1.01628 -0.97371 -0.84028 -0.81538 -0.76791 -0.72482 -0.68905 -0.64885 -0.64539 -0.59349 -0.57504 -0.54695 -0.52270 -0.51512 -0.51476 -0.50023 -0.46994 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08646 -18.82513 -18.80968 -18.80966 -18.78480 -14.23391 -10.05257 -9.99172 -9.98613 -9.95909 -9.94975 -9.94968 -9.94709 -9.94686 -9.93687 -9.93650 -7.68972 -5.71254 -5.70888 -5.69779 -1.18582 -1.05467 -1.01628 -0.97371 -0.84028 -0.81538 -0.76791 -0.72482 -0.68905 -0.64885 -0.64539 -0.59349 -0.57504 -0.54695 -0.52270 -0.51512 -0.51476 -0.50023 -0.46994 -0.45400 -0.44576 -0.44002 -0.43375 -0.42364 -0.41680 -0.39899 -0.38969 -0.38360 -0.38312 -0.36508 -0.34557 -0.33578 -0.32652 -0.28962 -0.28361 -0.27852 -0.27420 -0.27175 -0.27006 -0.25924 -0.25471 -0.20044 -0.14151 -0.08928 -0.07630 -0.02544 -0.00906 -0.00202 0.04076 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3.425576 2.182406 3.933274 4.810348 6.536468 6.553162 6.088310 6.200588 0.000000 5.629436 2.399343 4.016120 5.781152 4.848612 4.670842 3.784213 4.303739 4.483084 2.764731 2.174027 3.445721 1.092523 3.423310 3.935699 2.177439 4.506710 3.795575 4.961218 5.228809 4.049949 4.333560 0.000000 9.570366 5.837501 4.969959 2.428071 3.973360 2.692815 7.142954 8.213294 8.031387 4.685578 3.453791 2.191145 3.935648 2.170873 1.092779 3.453810 7.112134 8.184816 8.530446 8.222809 7.952646 2.550089 5.028121 0.000000 8.154317 4.840640 5.860039 3.970001 2.423500 2.689476 6.287445 6.803757 6.948965 4.736345 3.452111 3.931648 2.191403 2.169586 3.453189 1.092792 6.903248 6.210689 7.370538 7.601190 6.411142 5.025747 2.542157 4.335314 0.000000 1.5678752 0.1578625 0.1471394 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 5970 LenP2D= 19679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.13D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.67806605645 -1138.66769034002 0.010375716430 -1136.40162414808 2.266066191947 -1138.80334076427 -2.401716616190 -1139.01584624163 -0.212505477364 -1139.03571475427 -0.019868512639 -1139.05940537681 -0.023690622542 -1139.06190458900 -0.002499212190 -1139.06388877627 -0.001984187271 -1139.06398689101 -0.000098114739 -1139.06411096734 -0.000124076333 -1139.06418618857 -0.000075221228 -1139.06423605625 -0.000049867682 -1139.06424150451 -0.000005448258 -1139.06441483845 -0.000173333937 -1139.06441485934 -0.000000020890 -1139.06441500889 -0.000000149555 -1139.06441512357 -0.000000114680 -1139.06441514511 -0.000000021535 -1139.06441514844 -0.000000003333 -1139.06441514935 -0.000000000909 -1139.06441514934 0.000000000008 -1139.06441514936 -0.000000000017 -1139.06441515 23 1.135880407322e+03 -4.923100872122e+03 1.526036174144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16693986e+00 2.43213998e-01 -2.30459341e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.034569963 -0.033768196 0.016737728 -0.002577273 -0.013623898 0.002022212 0.014250881 0.066686354 -0.017098192 -0.064599278 0.069295446 -0.019662016 -0.018053951 -0.090740544 0.028163880 0.068994364 0.017902615 -0.007081450 -0.010732976 0.008612901 -0.007589662 -0.003648455 -0.000970135 -0.021260687 -0.002623776 0.017473933 0.014071642 -0.021251752 -0.047431750 0.012768443 0.009572163 0.008032755 -0.002554387 -0.000125942 0.009285425 -0.002613170 0.005458293 -0.010726085 0.003030983 0.006434034 0.001918471 -0.000753658 -0.011406592 0.008904909 -0.002507809 -0.004896885 -0.012548598 0.004063422 -0.000433074 -0.003692863 0.002534564 -0.001529246 0.001847599 0.002254913 0.002899006 0.001814545 -0.001223179 0.002669724 0.001907692 -0.000979139 -0.002140770 -0.000935222 -0.002106372 0.001078569 -0.001354128 0.000432570 -0.001683665 0.002251322 -0.000679206 0.000544187 -0.002485145 0.000718390 -0.000767549 0.002342595 -0.000689817 0.090740544 0.022105126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.09035450766 -1139.09036771254 -0.000013204886 -1139.09036724886 0.000000463689 -1139.09036790704 -0.000000658181 -1139.09036794164 -0.000000034608 -1139.09036795248 -0.000000010838 -1139.09036795832 -0.000000005833 -1139.09036795857 -0.000000000260 -1139.09036795863 -0.000000000057 -1139.09036795863 0.000000000001 -1139.09036796 10 1.134726074191e+03 -4.867353958337e+03 1.498924538568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.094783 -18.833423 -18.814647 -18.814582 -18.788817 -14.224962 -10.059353 -9.996165 -9.994990 -9.967391 -9.955930 -9.955639 -9.953819 -9.952658 -9.947683 -9.947179 -7.694874 -5.717521 -5.715363 -5.703041 -1.124104 -1.034535 -0.969087 -0.960025 -0.837286 -0.800239 -0.765705 -0.725581 -0.686342 -0.643439 -0.641116 -0.596405 -0.579012 -0.547023 -0.526156 -0.519368 -0.495749 -0.482601 -0.470005 -0.454836 -0.441172 -0.437743 -0.432892 -0.425109 -0.420271 -0.397297 -0.390057 -0.382005 -0.378753 -0.359473 -0.347989 -0.324679 -0.321734 -0.295276 -0.284670 -0.282470 -0.277266 -0.271879 -0.270008 -0.259156 -0.251918 -0.205441 -0.157458 -0.103635 -0.081791 -0.047516 -0.022616 -0.020143 0.036870 0.048520 0.073007 0.075831 0.090123 0.097547 0.107334 0.121179 0.125577 0.127615 0.134742 0.140923 0.152004 0.162383 0.169775 0.181419 0.195027 0.198964 0.202908 0.212537 0.233380 0.235635 0.242669 0.246097 0.254062 0.269809 0.273818 0.295938 0.298903 0.301536 0.305800 0.314854 0.326530 0.331397 0.339877 0.345988 0.351168 0.354957 0.363718 0.369707 0.375923 0.389517 0.396566 0.406145 0.410947 0.448904 0.454906 0.463844 0.472253 0.481877 0.500360 0.528711 0.530758 0.542401 0.574480 0.583675 0.588405 0.588968 0.597686 0.626929 0.637668 0.656081 0.666812 0.673067 0.691755 0.722877 0.723004 0.740330 0.796276 0.802982 0.820609 0.827294 0.844603 0.874707 0.886323 0.908266 0.921825 0.934016 0.950166 0.991488 1.000858 1.022916 1.047550 1.073219 1.079374 1.111657 1.129719 1.181340 1.207067 1.251138 1.271781 1.326187 1.363735 1.434189 1.530061 1.640897 1.729683 1.738070 5.118344 5.129524 5.141994 7.318213 22.226226 22.440797 22.448027 22.531592 22.539315 22.544338 22.591259 22.614156 22.681118 22.733028 31.327201 41.434274 41.480535 41.529868 41.539869 191.546595 121.096422 29.115467 29.116623 29.116870 29.116989 22.046792 15.956255 15.954816 15.959311 15.953583 15.953988 15.954181 15.954233 15.954286 15.956641 15.956676 18.393878 17.456802 17.458021 17.475386 2.500237 2.483436 2.820276 2.795187 1.577961 1.597402 1.823289 1.646076 1.944638 1.816854 1.731297 1.553861 2.205072 1.724846 1.402612 1.732424 2.132341 1.709193 1.811604 1.604235 1.978646 1.530336 1.465845 2.014873 1.276414 1.550974 1.069537 1.252693 1.686131 1.355875 1.407584 1.602854 2.021586 1.944576 2.080707 2.362214 1.457065 1.465873 2.387408 2.451248 2.590657 1.849878 2.353665 2.191934 1.425027 1.975063 2.015288 2.080055 2.437383 2.650102 1.869067 1.637257 1.753271 1.334683 1.300845 1.660858 1.348392 2.179640 1.853835 1.681069 1.238751 1.912970 1.476764 1.969284 1.585230 1.835835 2.111522 1.211160 1.929919 1.785241 1.443636 1.287174 1.769718 2.118052 1.252665 1.358132 1.436903 1.503513 1.417974 1.928660 1.986202 1.711253 1.200211 1.471291 2.074041 1.608278 2.041942 1.812503 2.012534 2.102438 2.286475 2.299509 2.097875 1.835512 2.106884 1.927136 2.302299 2.326250 2.651719 1.972688 2.679561 2.305253 2.778220 3.101699 2.691648 2.655010 2.490584 2.047583 2.262387 2.656676 2.525303 2.562485 2.661321 2.324734 2.287911 2.525656 2.686881 2.397393 2.351144 2.731378 2.638595 2.726588 2.888628 2.901513 2.895881 3.039762 2.962071 2.902040 2.879524 3.098804 2.831408 2.877803 2.701106 2.770406 2.630820 2.632336 2.932953 2.977397 2.918000 2.852790 3.934332 3.005199 4.830993 4.978904 5.362336 5.333999 13.841539 13.893294 13.866303 29.680373 57.410641 57.413550 57.410322 57.406899 57.401797 57.400410 57.373038 57.390892 57.398527 57.382520 80.066864 105.851814 105.849677 105.839957 105.838623 495.087156 1.134726074191D+03 PT1963.400S 2018-04-13T00:43:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C C C H H H H H H H H H 0.259391 -0.286809 -0.215082 -0.176729 -0.176939 0.041181 0.012960 -0.720028 -0.712031 0.198869 0.232559 -0.331152 -0.308203 0.356167 -0.356889 -0.352150 0.287277 0.280551 0.271795 0.275093 0.277584 0.278664 0.285588 0.289668 0.288667 0.00000 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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 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 1 S 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1.13254 0.85914 0.97698 0.85793 1.28455 1.06933 1.01913 0.42047 0.25116 0.36675 1.13277 0.85881 0.99257 0.93119 1.16419 1.07754 1.04171 0.33652 0.29789 0.36450 1.13277 0.85881 0.99250 0.93077 1.34829 0.91134 1.02409 0.43643 0.20859 0.35520 1.15967 0.83046 0.89549 0.64572 1.00196 0.94592 0.95935 0.17134 0.06676 0.29514 1.17450 0.81403 0.75040 0.53645 0.67068 0.96048 0.90173 0.02355 0.07408 0.05027 1.17437 0.81420 0.72460 0.77108 0.79791 0.91306 0.91421 0.14725 0.16938 0.24500 1.17438 0.81420 0.72573 0.76675 0.79725 0.92837 0.89714 0.14510 0.30614 0.11165 1.17461 0.81387 0.80577 0.22982 0.89567 0.81699 0.73830 0.06292 0.10079 0.16255 1.17437 0.81387 0.75740 0.48565 0.89157 0.92135 0.78811 -0.06006 -0.20446 0.19981 1.17440 0.81400 0.75506 0.57475 0.91522 0.94468 0.74619 0.02506 0.15534 0.21049 1.17440 0.81398 0.75438 0.58089 0.94015 0.92064 0.74578 0.07262 0.09872 0.20786 1.17444 0.81398 0.77287 0.36028 0.78135 0.94447 0.83494 -0.07425 -0.19055 0.19347 1.17438 0.81403 0.75534 0.56800 0.95074 0.91346 0.75166 0.11840 0.09978 0.20414 1.17438 0.81404 0.75538 0.56061 0.91785 0.94249 0.75525 0.06242 0.15029 0.21080 0.50825 0.21662 0.50750 0.21830 0.51159 0.21449 0.51132 0.20976 0.50729 0.21922 0.50797 0.20929 0.50983 0.20839 0.50549 0.20157 0.50567 0.20311 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 S O O O O N C C C C C C C C C C H H H H H H H H H 0.168227 -0.294417 -0.237981 -0.197693 -0.198796 0.028188 0.043844 -0.671070 -0.666712 0.198722 0.232387 -0.315214 -0.309399 0.389000 -0.349933 -0.343497 0.275125 0.274203 0.273919 0.278920 0.273497 0.282744 0.281782 0.292931 0.291221 0.00000 1.13605333e+00 -1.04112943e-01 -6.89802766e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8876 -0.2646 -0.1753 2.9050 -134.9680 -100.7023 -96.4541 -5.4228 1.2847 2.7006 -24.2598 10.0058 14.2540 -5.4228 1.2847 2.7006 -63.8526 22.6071 -2.1988 -58.0128 50.7204 -21.1353 -36.5137 7.6786 -2.2920 12.5437 -9570.0000 -753.9289 -256.8186 218.9791 -19.1124 123.2607 72.4098 -17.2782 70.8003 -1520.5675 -1268.3418 -172.9236 110.5798 2.0370 54.8058 0 -1139.090368 5.356E-9 2.546E-5 -18.0365901,7.4390698,10.5975203,-4.0316899,0.955146,2.0078117 C01 [X(C10H9N1O4S1)] 1.1360533 -0.1041129 -0.0689803 @ -0.000004871 0.000007243 -0.000005250 0.000096963 -0.000033184 -0.000044103 -0.000004079 -0.000029344 -0.000007072 -0.000027819 0.000002785 -0.000005804 -0.000020798 -0.000022882 0.000004633 0.000053360 0.000013567 0.000020950 -0.000129067 -0.000000628 0.000006523 0.000015162 -0.000015578 0.000010768 0.000032556 0.000000046 0.000009598 -0.000047905 0.000075067 0.000030334 0.000029463 -0.000007891 -0.000008759 -0.000002822 0.000003183 -0.000003708 -0.000005000 -0.000002215 0.000002672 -0.000022555 -0.000008937 -0.000001123 0.000007395 0.000001269 -0.000000736 0.000011165 0.000003647 0.000000086 0.000013213 -0.000004044 -0.000001802 -0.000002329 0.000001621 -0.000004254 0.000001858 0.000004016 -0.000000346 0.000003771 0.000008041 -0.000009908 0.000001397 0.000011525 0.000001785 -0.000001302 -0.000004797 -0.000002146 0.000004596 0.000002005 0.000002243 -0.000002295 -0.000007219 0.000000346 -0.000000058 0.000002702 0.000005073 230.17629999999986 AuxInfo=1/0/N:12,13,15,16,8,9,11,14,7,10,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,12.1,13.1,14.1/rA:25SOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s1s7;s2s3;s10;s11;s11;s6;s12s14;s13s14;s7;s8;s8;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000289915 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.17629999999986 0 1 AuxInfo=1/0/N:12,13,15,16,8,9,11,14,7,10,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,12.1,13.1,14.1/rA:25SOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s1s7;s2s3;s10;s11;s11;s6;s12s14;s13s14;s7;s8;s8;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3905.inp" -scrdir="/scratch/" chk=000289915-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 000289915 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000114 0.000036 0.094974 0.034123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.054976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.6129712006 186 432 186 62 62 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 25 25 25 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 0 230.17629999999986 AuxInfo=1/0/N:12,13,15,16,8,9,11,14,7,10,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,12.1,13.1,14.1/rA:25SOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s1s7;s2s3;s10;s11;s11;s6;s12s14;s13s14;s7;s8;s8;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.771174 0.000000 5.174532 2.341910 0.000000 11.079080 7.338997 7.055383 0.000000 10.464506 6.945437 7.404702 2.281229 0.000000 10.137054 6.460652 6.546784 1.290005 1.290196 0.000000 2.474585 1.485447 2.797684 8.782022 8.429129 7.936642 0.000000 1.930817 2.509051 4.127768 9.668305 9.071785 8.728438 1.542869 0.000000 1.930685 2.536710 3.803436 9.593995 9.137657 8.716123 1.546628 2.335997 0.000000 4.927076 1.402205 1.253337 6.472375 6.490411 5.777474 2.470056 3.691203 3.519313 0.000000 6.159233 2.398009 2.437689 5.017632 5.015957 4.282618 3.782205 4.816814 4.719980 1.495640 0.000000 7.399643 3.701408 2.878951 4.179776 4.803204 3.780841 4.959163 6.078382 5.893717 2.495725 1.419478 0.000000 6.363003 2.766622 3.709342 4.805933 4.179260 3.782465 4.249871 4.991888 5.051482 2.549569 1.419225 2.461624 0.000000 8.721568 5.006823 5.085301 2.382752 2.382716 1.489197 6.473338 7.321655 7.290103 4.288357 2.793422 2.421124 2.423919 0.000000 8.605727 4.848367 4.284698 2.774282 3.652723 2.497802 6.210485 7.235623 7.096977 3.797468 2.450385 1.406318 2.843339 1.412292 0.000000 7.727541 4.174042 4.884394 3.651826 2.772512 2.496704 5.656944 6.344984 6.410774 3.832648 2.448573 2.839359 1.407423 1.411988 2.475595 0.000000 3.003520 2.116090 2.321546 8.976094 8.888031 8.257004 1.102783 2.214270 2.205142 2.513165 3.986027 4.933760 4.761344 6.770232 6.283716 6.148554 0.000000 2.523279 2.624324 4.658039 9.389731 8.554236 8.356223 2.216343 1.100306 2.853351 3.944538 4.787553 6.141603 4.645095 7.025875 7.151606 5.908508 3.104590 0.000000 2.578969 3.178603 4.393614 10.056012 9.558488 9.169538 2.261166 1.098492 3.268160 4.130832 5.274283 6.428956 5.554232 7.769169 7.603264 6.875267 2.489347 1.819849 0.000000 2.579391 3.215366 3.850404 9.930410 9.665765 9.147997 2.264670 3.267814 1.098414 3.860157 5.118690 6.121709 5.645912 7.716262 7.371515 6.979355 2.474018 3.917068 4.055289 0.000000 2.522004 2.657397 4.293553 9.292586 8.642611 8.339870 2.219086 2.851768 1.100492 3.739829 4.663518 5.908932 4.725882 6.984087 6.973199 5.997741 3.096263 2.964995 3.915856 1.821451 0.000000 7.527228 4.041051 2.534722 4.858342 5.784664 4.676353 5.070983 6.291382 6.017275 2.665998 2.168783 1.094275 3.442843 3.425576 2.182406 3.933273 4.810348 6.536467 6.553162 6.088310 6.200588 0.000000 5.629436 2.399343 4.016120 5.781152 4.848612 4.670841 3.784213 4.303740 4.483084 2.764731 2.174027 3.445721 1.092523 3.423310 3.935699 2.177439 4.506710 3.795575 4.961218 5.228809 4.049949 4.333560 0.000000 9.570366 5.837501 4.969960 2.428071 3.973360 2.692814 7.142953 8.213294 8.031387 4.685579 3.453791 2.191144 3.935647 2.170873 1.092778 3.453810 7.112134 8.184815 8.530446 8.222809 7.952646 2.550089 5.028121 0.000000 8.154317 4.840640 5.860039 3.970001 2.423500 2.689476 6.287444 6.803757 6.948965 4.736345 3.452111 3.931648 2.191403 2.169586 3.453189 1.092792 6.903248 6.210688 7.370538 7.601190 6.411142 5.025747 2.542157 4.335313 0.000000 C10H9NO4S 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 0 230.17629999999986 AuxInfo=1/0/N:12,13,15,16,8,9,11,14,7,10,6,3,4,5,2,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,12.1,13.1,14.1/rA:25SOO1O1O1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s2;s1s7;s1s7;s2s3;s10;s11;s11;s6;s12s14;s13s14;s7;s8;s8;s9;s9;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5678753 0.1578625 0.1471393 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 5970 LenP2D= 19679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.13D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.68100748940 -1138.67613155921 0.004875930191 -1136.41268394001 2.263447619206 -1138.79348286001 -2.380798920004 -1139.02552884985 -0.232045989842 -1139.03103787709 -0.005509027239 -1139.06527085170 -0.034232974605 -1139.08590270321 -0.020631851513 -1139.09020674318 -0.004304039972 -1139.09039342580 -0.000186682616 -1139.09045414453 -0.000060718730 -1139.09046693372 -0.000012789198 -1139.09049723521 -0.000030301486 -1139.09052251081 -0.000025275603 -1139.09052356344 -0.000001052627 -1139.09038913787 0.000134425572 -1139.09038920540 -0.000000067534 -1139.09038907929 0.000000126114 -1139.09038925102 -0.000000171733 -1139.09038941233 -0.000000161308 -1139.09038941944 -0.000000007111 -1139.09038941998 -0.000000000539 -1139.09038942006 -0.000000000082 -1139.09038942005 0.000000000015 -1139.09038942 24 1.134725956530e+03 -4.867353679776e+03 1.498924362626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 5.11D+02 1.67D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 4.81D+02 4.47D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 1.50D+00 1.54D-01. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 1.63D-03 4.80D-03. 69 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 2.81D-07 5.24D-05. 17 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 2.52D-11 9.39D-07. 2 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 5.60D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 388 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.763 -0.735 138.870 -0.745 2.696 82.104 406.229 -9.125 365.751 -2.355 5.923 134.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1191.700S 2018-04-13T00:48:56.000+02:00 -88.09477 -18.83342 -18.81465 -18.81459 -18.78882 -14.22496 -10.05935 -9.99617 -9.99499 -9.96740 -9.95594 -9.95565 -9.95383 -9.95267 -9.94768 -9.94717 -7.69486 -5.71751 -5.71535 -5.70303 -1.12411 -1.03454 -0.96909 -0.96003 -0.83730 -0.80023 -0.76571 -0.72559 -0.68635 -0.64344 -0.64111 -0.59641 -0.57901 -0.54703 -0.52615 -0.51938 -0.49575 -0.48260 -0.47001 -0.45483 -0.44118 -0.43775 -0.43290 -0.42511 -0.42028 -0.39730 -0.39005 -0.38201 -0.37876 -0.35949 -0.34800 -0.32468 -0.32173 -0.29527 -0.28467 -0.28247 -0.27726 -0.27188 -0.27001 -0.25916 -0.25192 -0.20543 -0.15746 -0.10364 -0.08180 -0.04752 -0.02263 -0.02014 0.03685 0.04852 0.07300 0.07584 0.09011 0.09756 0.10732 0.12116 0.12557 0.12761 0.13474 0.14092 0.15200 0.16238 0.16976 0.18138 0.19503 0.19894 0.20287 0.21250 0.23337 0.23563 0.24267 0.24595 0.25404 0.26981 0.27382 0.29593 0.29891 0.30151 0.30580 0.31485 0.32653 0.33140 0.33988 0.34597 0.35111 0.35493 0.36368 0.36972 0.37592 0.38955 0.39655 0.40611 0.41091 0.44889 0.45487 0.46384 0.47224 0.48184 0.50036 0.52874 0.53075 0.54241 0.57449 0.58368 0.58841 0.58898 0.59770 0.62696 0.63770 0.65608 0.66683 0.67309 0.69176 0.72287 0.72303 0.74033 0.79628 0.80300 0.82062 0.82729 0.84460 0.87470 0.88629 0.90827 0.92178 0.93401 0.95017 0.99145 1.00085 1.02292 1.04755 1.07321 1.07936 1.11164 1.12970 1.18133 1.20697 1.25112 1.27178 1.32618 1.36375 1.43420 1.53007 1.64088 1.72969 1.73807 5.11838 5.12952 5.14199 7.31823 22.22622 22.44080 22.44802 22.53158 22.53931 22.54434 22.59126 22.61415 22.68111 22.73302 31.32720 41.43427 41.48053 41.52987 41.53987 191.54661 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 S O O O O N C C C C C C C C C C H H H H H H H H H 0.168225 -0.294364 -0.237919 -0.197698 -0.198788 0.028160 0.043824 -0.671071 -0.666684 0.198629 0.232371 -0.315281 -0.309463 0.389209 -0.350121 -0.343531 0.275172 0.274191 0.273911 0.278915 0.273489 0.282780 0.281820 0.293003 0.291223 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 S O O O O N C C C C C C C C C C 0.168225 -0.294364 -0.237919 -0.197698 -0.198788 0.028160 0.318996 -0.122970 -0.114281 0.198629 0.232371 -0.032500 -0.027643 0.389209 -0.057118 -0.052307 0.00000 1.13904395e+00 -4.01723091e-02 -8.31312519e-02 2.38763247e+02 -7.35283169e-01 1.38870320e+02 -7.45191704e-01 2.69562770e+00 8.21043814e+01 -12.7748 -5.0225 -0.0018 -0.0012 0.0005 6.4356 10.9735 34.8096 49.5073 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7028 34.7866 49.4750 52.5774 72.9152 93.9803 115.9071 198.5839 214.8660 248.0209 282.5543 341.8579 363.5702 410.3228 451.9391 460.4130 487.8779 513.9984 532.9990 615.1074 624.1407 651.0623 670.9298 683.9832 688.1199 764.2329 770.4207 811.0901 843.9220 848.7354 864.2805 889.3166 941.1376 997.4336 1000.1950 1004.8539 1005.1270 1012.2573 1049.1842 1089.1566 1090.0247 1108.9985 1169.0738 1176.0331 1187.4927 1199.8926 1212.9243 1239.9401 1292.2249 1309.7147 1330.6487 1369.2390 1406.0230 1415.1244 1443.8633 1460.9753 1475.5677 1591.8610 1610.5349 1627.5990 3055.5397 3057.2579 3071.3014 3145.7319 3148.2576 3165.5276 3176.5632 3188.2046 3194.1251 3.7244 6.7111 10.5885 8.2826 5.6599 7.5726 4.7912 9.2847 6.2094 7.0029 7.1696 6.1844 5.6007 2.8799 3.3190 3.9163 9.6891 5.7114 7.1928 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