Gaussian 09 GINC-KIMIK2066 CBGUSER 000019351 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:15,10,16,14,13,12,9,11,8,7,6,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s3;s2s4;s1;s2;s4s7;s4;s5s8;s3;s5;s12;s10;s13s14;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18114.inp" -scrdir="/scratch/" chk=000019351.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019351 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 2 3 7 6 8 5 12 6 9 10 11 13 17 9 18 11 19 20 15 21 22 23 14 24 16 25 16 26 27 28 29 30 1.4195 1.4399 1.4174 1.4053 1.3972 1.4194 1.4174 1.3914 1.3862 1.4907 1.3972 1.4054 1.0894 1.3976 1.087 1.3909 1.0885 1.0869 1.5267 1.0972 1.0972 1.0885 1.3976 1.087 1.3915 1.0886 1.3862 1.0861 1.0953 1.0946 1.0953 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 6 1 1 5 6 6 9 3 3 11 2 2 4 1 1 9 2 2 11 4 4 7 4 4 4 15 15 21 5 5 8 3 3 14 5 5 16 12 12 16 10 10 10 27 27 28 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 3 7 7 6 8 8 5 12 12 9 10 10 11 13 13 4 17 17 9 18 18 11 19 19 7 20 20 15 21 22 21 22 22 8 23 23 14 24 24 16 25 25 16 26 26 27 28 29 28 29 29 14 30 30 119.1951 116.6661 124.1388 120.5849 119.9333 119.4818 119.1925 124.1347 116.6728 119.564 120.2233 120.2126 119.9419 120.5844 119.4737 121.0339 119.8059 119.1601 122.1679 121.1127 116.7194 120.8722 120.7047 118.4231 119.9832 120.8208 119.1958 112.3766 109.9846 109.951 109.3647 109.337 105.5998 120.8649 120.6893 118.4458 122.1641 121.1211 116.7148 121.0245 120.5403 118.4352 119.9833 119.9078 120.109 111.2038 110.1766 111.1895 108.1156 107.9192 108.1175 119.571 120.1692 120.2598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 3 7 7 2 2 7 7 2 2 3 3 1 1 8 8 1 1 6 6 1 1 12 12 1 1 5 5 9 9 10 10 6 6 10 10 6 6 6 9 9 9 3 3 13 13 3 3 11 11 1 1 18 18 2 2 19 19 4 4 4 21 21 21 22 22 22 3 3 24 24 5 5 25 25 12 12 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 12 12 12 12 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 8 6 8 5 12 5 12 9 18 9 18 4 17 4 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 175 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7085 LenP2D= 23947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.64D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00408 0.01733 0.01780 0.01805 0.01835 0.01921 0.01950 0.01994 0.02000 0.02012 0.02061 0.02071 0.02100 0.02108 0.02143 0.02152 0.02165 0.02178 0.02189 0.02201 0.02239 0.02331 0.04359 0.05498 0.05558 0.05594 0.08941 0.12776 0.13552 0.15439 0.15997 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16108 0.16357 0.16474 0.20315 0.22000 0.22312 0.22552 0.22665 0.23230 0.23803 0.24535 0.24920 0.25010 0.25960 0.29470 0.33407 0.33992 0.34058 0.34206 0.34271 0.34541 0.34825 0.34940 0.34977 0.34986 0.35159 0.35218 0.35294 0.35330 0.35552 0.37616 0.38328 0.39877 0.40662 0.41741 0.43301 0.43779 0.44340 0.44926 0.45474 0.45692 0.46001 0.46224 0.47370 0.47594 0.50453 RFO step: Lambda=-1.56041057D-08. 1 2 0.00060353 0.00000028 0.00000021 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.72546 2.76940 2.70077 2.70108 2.73372 2.72814 2.70131 2.65090 2.70309 2.87569 2.73298 2.70146 2.07486 2.64485 2.06842 2.61026 2.07223 2.07338 2.93397 2.09069 2.09366 2.07221 2.64915 2.06807 2.64484 2.07256 2.69230 2.07049 2.08849 2.08910 2.08787 2.07002 2.08290 2.05168 2.14860 2.09108 2.08812 2.10397 2.07922 2.14550 2.05847 2.05665 2.12613 2.10012 2.08938 2.09005 2.10375 2.12892 2.06674 2.08753 2.12001 2.09379 2.06937 2.11339 2.06596 2.10384 2.11800 2.07877 2.08639 1.96338 1.91625 1.91514 1.90479 1.89872 1.86273 2.11336 2.06528 2.10455 2.11909 2.09369 2.07041 2.11201 2.07135 2.09983 2.10103 2.09153 2.09063 1.93768 1.93524 1.93437 1.88597 1.87869 1.88988 2.08572 2.10246 2.09500 3.14081 0.00229 0.00170 -3.13683 -0.00116 3.13973 3.13781 -0.00448 -0.00393 3.13322 3.14024 -0.00579 0.00340 -3.13803 -3.14128 0.00047 -0.00199 3.13972 -3.14049 0.00121 -0.00030 3.14106 -3.14123 0.00013 -3.14110 -0.00051 -0.00019 3.14040 -0.00613 3.13530 3.11018 -0.03158 0.00386 -3.13114 -3.11284 0.03534 -1.80558 0.31924 2.36131 1.31011 -2.84825 -0.80618 0.00064 -3.14090 -3.14071 0.00093 0.00015 -3.14156 3.14151 -0.00020 0.00118 3.13616 -3.13603 -0.00106 0.00050 -3.14114 -3.14120 0.00034 -1.03032 -3.12705 1.05669 3.12154 1.02482 -1.07464 1.09533 -1.00140 -3.10085 -0.00003 3.14124 -3.14063 0.00064 -0.00037 3.14134 3.14134 -0.00013 0.00031 -3.14140 -3.14096 0.00052 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 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 -0.00002 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 0.00000 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 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00009 -0.00001 0.00002 0.00010 0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00008 0.00009 0.00010 0.00011 -0.00009 -0.00012 -0.00011 -0.00013 -0.00007 -0.00011 -0.00005 -0.00010 -0.00005 -0.00003 -0.00006 -0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00002 0.00000 0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00005 -0.00003 -0.00004 0.00007 0.00009 0.00007 0.00009 0.00090 0.00096 0.00093 0.00091 0.00096 0.00094 0.00004 0.00005 0.00007 0.00007 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00004 -0.00005 -0.00002 -0.00002 0.00023 0.00022 0.00020 0.00023 0.00022 0.00020 0.00021 0.00019 0.00018 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00014 0.00015 0.00014 0.00011 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 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 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00015 0.00002 0.00004 0.00007 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00009 0.00007 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00011 0.00004 0.00011 -0.00010 -0.00016 -0.00010 -0.00015 -0.00006 -0.00011 -0.00007 -0.00011 0.00001 0.00000 -0.00006 -0.00007 -0.00004 -0.00007 0.00003 0.00000 0.00002 -0.00001 0.00007 0.00005 0.00000 -0.00002 -0.00005 -0.00008 -0.00004 -0.00003 -0.00023 -0.00022 0.00002 0.00009 0.00020 0.00027 0.00124 0.00125 0.00129 0.00105 0.00106 0.00110 0.00005 0.00006 0.00008 0.00008 -0.00001 -0.00001 -0.00004 -0.00003 0.00003 -0.00004 0.00008 0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00040 0.00037 0.00032 0.00041 0.00038 0.00034 0.00036 0.00033 0.00029 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00002 2.72549 2.76940 2.70075 2.70106 2.73371 2.72815 2.70130 2.65092 2.70304 2.87569 2.73297 2.70144 2.07485 2.64487 2.06842 2.61027 2.07222 2.07337 2.93398 2.09069 2.09366 2.07221 2.64916 2.06807 2.64486 2.07255 2.69227 2.07048 2.08850 2.08909 2.08787 2.07002 2.08289 2.05169 2.14860 2.09108 2.08811 2.10398 2.07922 2.14550 2.05846 2.05667 2.12614 2.10009 2.08938 2.09005 2.10376 2.12890 2.06677 2.08751 2.12001 2.09381 2.06935 2.11339 2.06598 2.10381 2.11800 2.07877 2.08640 1.96324 1.91628 1.91518 1.90486 1.89874 1.86273 2.11336 2.06530 2.10452 2.11909 2.09370 2.07039 2.11201 2.07137 2.09980 2.10103 2.09152 2.09064 1.93760 1.93530 1.93437 1.88600 1.87868 1.88987 2.08572 2.10245 2.09502 3.14086 0.00240 0.00174 -3.13672 -0.00126 3.13958 3.13771 -0.00463 -0.00400 3.13311 3.14017 -0.00590 0.00342 -3.13803 -3.14134 0.00040 -0.00203 3.13965 -3.14046 0.00121 -0.00028 3.14106 -3.14116 0.00018 -3.14109 -0.00053 -0.00024 3.14032 -0.00617 3.13527 3.10995 -0.03179 0.00388 -3.13105 -3.11264 0.03562 -1.80434 0.32050 2.36260 1.31117 -2.84719 -0.80508 0.00070 -3.14084 -3.14064 0.00101 0.00014 -3.14157 3.14147 -0.00024 0.00121 3.13612 -3.13596 -0.00105 0.00046 -3.14119 -3.14122 0.00032 -1.02992 -3.12668 1.05701 3.12196 1.02520 -1.07430 1.09569 -1.00107 -3.10056 -0.00001 3.14124 -3.14058 0.00066 -0.00039 3.14134 3.14132 -0.00014 0.00033 -3.14140 -3.14092 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.003202 0.000604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.833618e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 2 3 7 6 8 5 12 6 9 10 11 13 17 9 18 11 19 20 15 21 22 23 14 24 16 25 16 26 27 28 29 30 1.4423 1.4655 1.4292 1.4294 1.4466 1.4437 1.4295 1.4028 1.4304 1.5217 1.4462 1.4295 1.098 1.3996 1.0946 1.3813 1.0966 1.0972 1.5526 1.1063 1.1079 1.0966 1.4019 1.0944 1.3996 1.0967 1.4247 1.0957 1.1052 1.1055 1.1049 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 6 1 1 5 6 6 9 3 3 11 2 2 4 1 1 9 2 2 11 4 4 7 4 4 4 15 15 21 5 5 8 3 3 14 5 5 16 12 12 16 10 10 10 27 27 28 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 3 7 7 6 8 8 5 12 12 9 10 10 11 13 13 4 17 17 9 18 18 11 19 19 7 20 20 15 21 22 21 22 22 8 23 23 14 24 24 16 25 25 16 26 26 27 28 29 28 29 29 14 30 30 119.3411 117.5528 123.1059 119.8102 119.6407 120.5488 119.1303 122.9282 117.9414 117.8372 121.8186 120.3283 119.7129 119.751 120.5361 121.9782 118.4153 119.6064 121.4678 119.9654 118.5663 121.0881 118.3706 120.5413 121.3526 119.105 119.5413 112.4937 109.7933 109.7292 109.1365 108.7889 106.7267 121.0867 118.3316 120.5817 121.4149 119.9593 118.6258 121.0094 118.6794 120.3112 120.3802 119.8358 119.784 111.0211 110.8809 110.8311 108.058 107.6412 108.282 119.5031 120.4622 120.0347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 7 7 2 2 7 7 2 2 3 3 1 1 8 8 1 1 6 6 1 1 12 12 1 1 5 5 9 9 10 10 6 6 10 10 6 6 6 9 9 9 3 3 13 13 3 3 11 11 1 1 18 18 2 2 19 19 4 4 4 21 21 21 22 22 22 3 3 24 24 5 5 25 25 12 12 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 5 5 5 5 12 12 12 12 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 6 8 6 8 5 12 5 12 9 18 9 18 4 17 4 17 11 19 11 19 11 13 11 13 14 24 14 24 2 17 2 17 7 20 7 20 15 21 22 15 21 22 8 23 8 23 16 25 16 25 4 20 4 20 5 23 5 23 27 28 29 27 28 29 27 28 29 16 26 16 26 14 30 14 30 13 30 13 179.9554 0.131 0.0973 -179.7271 -0.0666 179.8935 179.7832 -0.2566 -0.2254 179.5204 179.9223 -0.3319 0.195 -179.7956 -179.9822 0.0271 -0.1139 179.8926 -179.9369 0.0695 -0.0171 179.9696 -179.9792 0.0075 -179.9716 -0.0291 -0.011 179.9315 -0.3512 179.6394 178.2002 -1.8093 0.2212 -179.4012 -178.3528 2.0249 -103.452 18.2914 135.2932 75.0639 -163.1927 -46.1909 0.0369 -179.9602 -179.9497 0.0532 0.0086 -179.9981 179.9952 -0.0115 0.0678 179.6885 -179.6815 -0.0608 0.0288 -179.9741 -179.9778 0.0193 -59.0328 -179.1666 60.5437 178.8513 58.7176 -61.5722 62.7577 -57.376 -177.6658 -0.0015 179.9798 -179.9447 0.0365 -0.0212 179.9856 179.9856 -0.0076 0.0177 -179.9891 -179.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:15,10,16,14,13,12,9,11,8,7,6,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s3;s2s4;s1;s2;s4s7;s4;s5s8;s3;s5;s12;s10;s13s14;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.419455 0.000000 1.439922 2.466212 0.000000 2.845014 2.434527 4.284360 0.000000 2.466127 2.824615 1.419394 5.104538 0.000000 2.453492 1.405294 3.759363 1.391391 4.229633 0.000000 1.417422 2.414506 2.524529 2.410687 3.793472 2.771198 0.000000 2.438500 1.397201 2.819398 3.701136 2.424994 2.420673 3.703468 0.000000 2.464094 2.799851 3.802424 1.386245 4.928537 2.400203 1.397606 4.196724 0.000000 4.335707 3.798232 5.774929 1.490701 6.555230 2.499257 3.778906 4.919008 2.494716 0.000000 2.819442 2.425120 2.438516 4.859109 1.397158 3.700922 4.234561 1.390912 5.070888 6.184898 0.000000 2.524493 3.793536 1.417434 5.235467 2.414551 4.975573 3.030758 4.234532 4.427798 6.701348 3.703519 0.000000 3.759412 4.229760 2.453543 6.487733 1.405422 5.634503 4.975657 3.700887 6.211192 7.949044 2.420648 2.771340 0.000000 3.802387 4.928605 2.464073 6.590047 2.799907 6.211114 4.427812 5.070841 5.824330 8.067372 4.196735 1.397621 2.400303 0.000000 5.114193 4.575091 6.509351 2.507180 7.262464 3.335357 4.556847 5.610865 3.330327 1.526734 6.866380 7.409287 8.636160 8.757011 0.000000 4.284281 5.104579 2.844933 7.126446 2.434581 6.487634 5.235422 4.859037 6.589996 8.616237 3.701115 2.410660 1.391455 1.386197 9.302998 0.000000 3.438107 2.164134 4.628896 2.144712 4.850467 1.089371 3.860548 2.648313 3.383043 2.693697 4.036434 5.926470 6.227050 7.092302 3.389516 7.220952 0.000000 2.187027 3.417685 2.799411 3.371675 4.203605 3.856971 1.087045 4.613209 2.121592 4.615807 4.922562 2.758364 5.179349 4.105142 5.325006 5.145876 4.946115 0.000000 3.431370 2.165695 3.907575 4.048581 3.397900 2.660198 4.578818 1.088527 4.829383 5.023550 2.135611 5.321834 4.555467 6.120417 5.646493 5.804126 2.420526 5.558173 0.000000 3.436913 3.886608 4.671084 2.155714 5.893626 3.392695 2.148667 5.283592 1.086938 2.716545 6.130468 5.067394 7.118107 6.454205 3.410014 7.360084 4.288746 2.416670 5.901235 0.000000 4.820887 4.024262 6.227179 2.131661 6.831675 2.644368 4.501336 4.932070 3.341301 1.097186 6.271622 7.277647 8.233396 8.602854 2.155366 9.024293 2.438975 5.417828 4.828034 3.686418 0.000000 4.824164 4.523583 6.245071 2.131256 7.163489 3.345590 4.011186 5.733942 2.640828 1.097209 6.933332 7.013892 8.528702 8.401984 2.155028 9.076549 3.664271 4.668236 5.927721 2.464876 1.747898 0.000000 3.907611 3.398147 3.431240 5.804349 2.165481 4.555719 5.321861 2.135844 6.120539 7.054614 1.088510 4.578662 2.659798 4.829106 7.695621 4.048240 4.696177 6.003343 2.427514 7.189807 7.035811 7.851934 0.000000 2.799472 4.203735 2.187095 5.146038 3.417720 5.179353 2.758497 4.922592 4.105251 6.537368 4.613289 1.087006 3.857070 2.121523 7.227736 3.371573 6.213887 2.120696 6.003433 4.536296 7.227414 6.704995 5.558059 0.000000 4.635787 4.860684 3.442414 7.230182 2.171450 6.237631 5.932022 4.048615 7.099329 8.651186 2.660675 3.859808 1.088619 3.377364 9.317376 2.136304 6.683147 6.217070 4.709153 8.053202 8.838476 9.298409 2.434012 4.945146 0.000000 4.677583 5.898533 3.441142 7.368460 3.885962 7.124183 5.076977 6.132260 6.464054 8.818297 5.282821 2.155604 3.387310 1.086086 9.490312 2.147466 8.052253 4.547459 7.191026 6.960439 9.419105 9.064124 5.898009 2.427992 4.273693 0.000000 5.080191 4.817273 6.418812 2.782662 7.307681 3.776786 4.332039 5.958186 3.158845 2.177190 7.097165 7.152967 8.631312 8.499396 1.095274 9.161097 4.079564 4.931900 6.157652 3.027299 3.074881 2.521197 7.991709 6.855275 9.387965 9.145274 0.000000 6.163654 5.581159 7.573312 3.449308 8.314805 4.274166 5.564194 6.570089 4.269544 2.163739 7.865877 8.468667 9.697649 9.826264 1.094563 10.379609 4.173618 6.295153 6.507995 4.196999 2.475913 2.475892 8.660275 8.255263 10.361169 10.548349 1.772913 0.000000 5.076420 4.344603 6.400539 2.782504 6.977632 3.162926 4.794735 5.179441 3.771096 2.177012 6.442595 7.414557 8.335025 8.700013 1.095275 9.107987 3.010265 5.655023 5.091660 4.095886 2.521746 3.074539 7.179558 7.373064 8.925760 9.501225 1.771283 1.772935 0.000000 5.369881 6.159066 3.930638 8.211434 3.416992 7.550637 6.302065 5.816353 7.665573 9.700935 4.571654 3.397303 2.152524 2.148751 10.376283 1.085713 8.252763 6.154922 6.704498 8.414483 10.098181 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6.493555 2.829196 7.182709 3.413210 4.739539 5.535687 3.677471 2.202559 6.741185 7.404784 8.548501 8.712993 1.104853 9.231134 3.439223 5.549131 5.517405 3.881807 2.541425 3.103487 7.562236 7.242422 9.181426 9.466772 1.783881 1.791408 0.000000 5.427978 6.240519 3.962864 8.315604 3.456898 7.651645 6.343088 5.894374 7.710914 9.836803 4.666307 3.442169 2.171007 2.189055 10.504084 1.095409 8.354034 6.150169 6.817207 8.466244 10.259984 10.287385 4.799361 4.332317 2.508457 2.517228 10.305585 11.598688 10.296247 0.000000 1.4375642 0.2953045 0.2512542 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= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 7750 NPrTT= 39718 LenC2= 7065 LenP2D= 23802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.75D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.011187622699 -617.114352083104 -0.103164460405 -617.261290400800 -0.146938317696 -617.259119120053 0.002171280747 -617.268955691049 -0.009836570996 -617.269659642860 -0.000703951811 -617.269671587887 -0.000011945027 -617.269677189865 -0.000005601978 -617.269587938965 0.000089250899 -617.269588155408 -0.000000216443 -617.269588204615 -0.000000049208 -617.269588442317 -0.000000237701 -617.269588451607 -0.000000009290 -617.269588451773 -0.000000000166 -617.269588451894 -0.000000000121 -617.269588451894 0.000000000000 -617.269588452 16 6.149677758889e+02 -3.381745397596e+03 1.174956600556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51326633e-01 -1.68392947e-02 -1.47554380e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006186609 -0.012928313 0.000477277 0.012171943 -0.004769655 -0.000111031 -0.006242762 -0.013276585 -0.000127603 0.014100002 0.020286508 0.004481578 -0.011566858 -0.005262535 -0.000641192 0.008839262 -0.002179435 0.000071306 -0.000024561 -0.010421005 -0.000637379 -0.033105551 0.028625426 -0.002014859 -0.021234774 -0.019382110 -0.002128120 0.009015903 0.001008538 0.006346745 0.031343585 0.030334853 0.001733070 0.000680996 -0.010776265 0.000098371 -0.017887672 -0.001175737 -0.001091459 0.013041682 -0.019510188 0.000880323 0.004831495 0.000058193 -0.003732434 -0.015031526 0.019306898 -0.001013774 0.000883333 0.005291404 0.000666834 -0.005717510 -0.003983094 -0.000124695 0.005073999 0.003173636 0.000289739 0.004255899 -0.004593934 0.000805033 0.001906259 0.005953718 0.002286771 0.002644399 -0.005741677 0.002563999 -0.005264437 0.002898429 -0.000362013 0.005659776 -0.003748020 0.000364391 0.000576303 0.006356871 -0.000010660 -0.002329786 -0.006012776 -0.000112400 -0.001418155 -0.004984164 -0.003808892 0.007571682 0.000345232 -0.001095979 -0.002142776 0.004592651 -0.003652810 -0.006816761 0.000513139 -0.000400137 0.033105551 0.009762519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.282186365477 -617.282265467631 -0.000079102154 -617.282162015562 0.000103452069 -617.282162067585 -0.000000052023 -617.282162413881 -0.000000346296 -617.282162491085 -0.000000077205 -617.282162507438 -0.000000016352 -617.282162508052 -0.000000000615 -617.282162508240 -0.000000000188 -617.282162508239 0.000000000001 -617.282162508 10 6.139485523878e+02 -3.352533583720e+03 1.160951334560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.917017 -9.915316 -9.914576 -9.914150 -9.911859 -9.905896 -9.905217 -9.904670 -9.904498 -9.904374 -9.904255 -9.904223 -9.902920 -9.900696 -9.899953 -9.886073 -0.800009 -0.771251 -0.735920 -0.713031 -0.686873 -0.679993 -0.647292 -0.643412 -0.577667 -0.563789 -0.555925 -0.536408 -0.520610 -0.474507 -0.464450 -0.445739 -0.425641 -0.419999 -0.398332 -0.384675 -0.382883 -0.380888 -0.368147 -0.361170 -0.357586 -0.350756 -0.342192 -0.330969 -0.317281 -0.310132 -0.305582 -0.296978 -0.285759 -0.280142 -0.276572 -0.249001 -0.234630 -0.198112 -0.191405 -0.067781 -0.060434 -0.028377 -0.002695 0.032921 0.084763 0.092244 0.094478 0.103686 0.107303 0.114275 0.128168 0.131217 0.135653 0.141060 0.149371 0.152748 0.155029 0.167459 0.174841 0.181672 0.190508 0.200673 0.206829 0.212133 0.221142 0.227137 0.234626 0.243016 0.248258 0.251985 0.260179 0.267466 0.274514 0.284109 0.296182 0.298743 0.302462 0.308737 0.318881 0.327594 0.334570 0.341710 0.348473 0.352546 0.361342 0.363655 0.367110 0.373515 0.380651 0.385302 0.386982 0.392213 0.394523 0.398429 0.408271 0.417650 0.421355 0.429930 0.435228 0.439085 0.447831 0.457747 0.480553 0.489438 0.494984 0.501344 0.528631 0.533980 0.545603 0.552750 0.571491 0.586131 0.604333 0.613773 0.619334 0.629670 0.651110 0.657468 0.679670 0.694930 0.715206 0.754651 0.818521 0.823001 0.827037 0.841390 0.876359 0.907207 0.937522 0.946187 0.952990 0.967166 0.980145 0.989133 1.002247 1.019217 1.026773 1.051748 1.059779 1.091189 1.097579 1.110507 1.131839 1.148046 1.152298 1.191205 1.205847 1.226004 1.246741 1.275949 1.330476 1.343436 1.400433 1.433178 1.445540 1.513517 22.264144 22.458362 22.495261 22.561952 22.573978 22.592248 22.607761 22.643387 22.661955 22.687581 22.695677 22.740526 22.764223 22.778242 22.782841 22.813290 15.953530 15.953202 15.953542 15.953418 15.955385 15.955405 15.955355 15.953504 15.954526 15.954325 15.953892 15.954288 15.954391 15.953223 15.957521 15.957800 1.472759 1.486907 1.504961 1.519699 1.554907 1.573561 1.641036 1.614404 1.455072 1.516159 1.357514 1.515870 1.400430 1.203578 1.364362 1.195415 1.332677 1.158609 1.198656 1.213120 1.275083 1.217728 1.313142 1.268760 1.111627 1.165128 1.260040 1.175514 1.297334 1.058907 1.368161 1.180491 1.508425 1.443091 1.048520 1.122921 1.142103 1.248422 1.215874 1.408646 1.398531 1.394649 1.478714 1.558008 1.581093 1.194133 1.144163 1.095068 1.008042 1.212463 1.166205 1.106726 1.165600 1.276821 1.362812 1.480888 1.112955 1.077511 1.141146 1.185210 1.246767 1.304956 1.213757 1.217606 1.321552 1.066999 1.073003 1.183343 1.222064 1.393554 1.364862 1.301594 1.236172 1.306656 1.461462 1.412077 1.399684 1.588039 1.681519 1.727696 1.537600 1.499710 1.676827 1.634198 1.981298 1.682241 1.571339 1.800265 1.630788 1.721696 1.631900 1.755212 2.078452 1.929981 1.763584 1.901768 2.028744 2.100125 2.315547 1.711092 2.292394 1.860150 2.193413 1.792272 2.020592 1.610943 2.296341 1.698650 1.707375 1.926369 2.461856 2.218465 1.621977 2.366149 3.037944 2.558577 2.121986 2.903751 3.018902 2.597309 2.923299 2.016125 2.271939 2.311746 2.232455 2.318805 2.484700 2.777077 2.923287 2.930405 3.026258 3.015016 2.889747 2.978443 2.898136 2.986500 2.912393 2.876913 2.964351 2.573491 2.589960 2.663139 2.641256 2.655245 2.584918 3.038199 2.673554 2.966040 2.995444 2.800371 2.716697 2.844128 2.869866 2.881766 2.840022 2.905678 57.412319 57.408098 57.409248 57.406864 57.402522 57.404814 57.401471 57.407030 57.388795 57.404738 57.403174 57.402742 57.397868 57.394250 57.385707 57.377980 6.139485523878D+02 PT2603.500S 2017-04-24T16:46:11.000+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 26 27 28 29 30 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.216079 0.457992 0.213329 0.561692 0.454558 -0.652953 -0.391607 -0.523415 -0.474326 -0.551206 -0.506785 -0.391660 -0.443644 -0.262272 -0.683582 -0.252330 0.249632 0.225590 0.240972 0.243284 0.212969 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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 30 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|30 H 1S|2S 1.17433 0.81375 0.74943 0.48701 0.91073 0.91702 0.77971 -0.11424 -0.15078 0.21626 1.17435 0.81380 0.75440 0.44591 0.92442 0.91420 0.76837 -0.12553 -0.29676 0.20488 1.17434 0.81375 0.75079 0.47572 0.91155 0.91808 0.77389 -0.10611 -0.14117 0.21709 1.17442 0.81397 0.75702 0.39893 0.90757 0.91705 0.75018 -0.15637 -0.28553 0.19668 1.17435 0.81383 0.75482 0.45109 0.92235 0.91408 0.77060 -0.14728 -0.28186 0.20734 1.17436 0.81389 0.74670 0.59898 0.91547 0.93366 0.77111 0.18907 0.24900 0.26545 1.17435 0.81397 0.74922 0.55400 0.92658 0.93230 0.76054 0.08017 0.14319 0.24876 1.17437 0.81397 0.74990 0.56659 0.93367 0.92271 0.76006 0.16667 0.14783 0.25361 1.17438 0.81399 0.74900 0.56543 0.92581 0.92436 0.76341 0.12196 0.13230 0.25533 1.17426 0.81422 0.72174 0.68200 0.86208 0.93266 0.87914 0.11456 0.23027 0.12738 1.17437 0.81397 0.74992 0.56628 0.93606 0.91994 0.75989 0.18787 0.11698 0.25277 1.17436 0.81400 0.75066 0.54714 0.92684 0.92959 0.76202 0.07285 0.14923 0.24797 1.17438 0.81399 0.75222 0.55738 0.91543 0.93928 0.75830 0.08276 0.18625 0.25279 1.17441 0.81411 0.75341 0.53482 0.92101 0.92923 0.75473 0.02696 0.10097 0.24814 1.17427 0.81438 0.72705 0.67925 0.90849 0.92114 0.86643 0.20613 0.23571 0.14280 1.17440 0.81414 0.75357 0.53719 0.93857 0.91296 0.75600 0.14852 -0.03114 0.24641 0.51638 0.24044 0.51919 0.25991 0.51623 0.24765 0.51635 0.25115 0.51464 0.27485 0.51262 0.27821 0.51590 0.24997 0.51932 0.25766 0.51636 0.24509 0.51628 0.25738 0.51142 0.26619 0.51126 0.27188 0.51031 0.26515 0.51617 0.25569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.216768 0.421972 0.212082 0.526081 0.420697 -0.657672 -0.383073 -0.489368 -0.425977 -0.538308 -0.478049 -0.374668 -0.432788 -0.257800 -0.675650 -0.250616 0.243183 0.220896 0.236123 0.232501 0.210515 0.209168 0.234131 0.223023 0.238547 0.226343 0.222393 0.216862 0.224540 0.228142 0.00000 2.60225303e-01 -3.12644049e-02 -2.25850200e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6614 -0.0795 -0.0574 0.6687 -79.6589 -82.3425 -101.3984 -0.1903 1.1188 0.5176 8.1411 5.4574 -13.5985 -0.1903 1.1188 0.5176 -35.0663 -1.9405 2.7637 -15.6304 -0.9783 0.4357 -1.2956 -0.9047 1.9065 -1.0503 -4375.1191 -907.8266 -201.2546 12.7410 56.7143 14.8639 -17.7600 12.5653 -29.5249 -885.0894 -891.6889 -223.3456 -5.7797 13.2091 2.9123 0 -617.2821625 8.025E-9 6.364E-6 6.0526821,4.0574423,-10.1101243,-0.1414755,0.8318061,0.384811 C01[X(C16H14)] 0.2602253 -0.0312644 -0.022585 @ -0.000002850 -0.000009502 0.000001801 0.000001754 0.000013052 -0.000008434 0.000004784 -0.000007876 0.000001774 -0.000008109 -0.000006583 0.000005099 -0.000003973 0.000010060 -0.000001687 -0.000008046 0.000009464 -0.000002324 -0.000009540 0.000005457 -0.000000022 0.000013001 -0.000009083 -0.000002186 0.000018919 0.000010212 -0.000002879 0.000005886 0.000008703 0.000012031 -0.000015375 -0.000009958 -0.000006635 0.000009577 0.000004331 0.000000918 0.000008765 0.000004196 -0.000003611 -0.000010943 0.000004381 0.000000804 0.000001208 -0.000005141 -0.000009009 0.000001770 -0.000015480 -0.000001920 0.000001069 -0.000001181 -0.000000865 0.000003448 -0.000000784 0.000005934 -0.000005455 0.000001915 -0.000004799 0.000002621 0.000001269 0.000007416 -0.000003735 -0.000001096 0.000000094 0.000002511 0.000004692 0.000002667 0.000002319 0.000000789 -0.000004155 -0.000001073 -0.000001795 0.000001697 -0.000002959 -0.000004193 -0.000004819 0.000003492 -0.000002842 0.000001700 -0.000011001 -0.000001752 0.000012031 0.000000134 0.000000296 0.000000561 0.000001287 -0.000000996 0.000000493 0.000000513 -0.000000556 -0.000001674 192.17119999999994 AuxInfo=1/0/N:15,10,16,14,13,12,9,11,8,7,6,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s3;s2s4;s1;s2;s4s7;s4;s5s8;s3;s5;s12;s10;s13s14;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000019351 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:15,10,16,14,13,12,9,11,8,7,6,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s3;s2s4;s1;s2;s4s7;s4;s5s8;s3;s5;s12;s10;s13s14;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23957.inp" -scrdir="/scratch/" chk=000019351-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019351 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000019 0.050871 0.012335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.618706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.3515520284 188 440 188 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:15,10,16,14,13,12,9,11,8,7,6,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s3;s2s4;s1;s2;s4s7;s4;s5s8;s3;s5;s12;s10;s13s14;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442253 0.000000 1.465506 2.509819 0.000000 2.889910 2.476825 4.354993 0.000000 2.508334 2.875001 1.443671 5.191860 0.000000 2.484507 1.429350 3.818530 1.402798 4.304306 0.000000 1.429188 2.455525 2.545240 2.467436 3.839125 2.814047 0.000000 2.497300 1.446623 2.875876 3.792980 2.462210 2.497539 3.783943 0.000000 2.467756 2.828221 3.824401 1.430413 4.975157 2.426502 1.399595 4.274822 0.000000 4.411166 3.879433 5.876331 1.521748 6.679619 2.556271 3.854859 5.052651 2.561267 0.000000 2.874008 2.462569 2.499102 4.938619 1.446232 3.762678 4.301414 1.381290 5.130576 6.303555 0.000000 2.543348 3.838664 1.429472 5.289651 2.462018 5.026596 3.023160 4.303873 4.422384 6.778575 3.788875 0.000000 3.817509 4.304506 2.485164 6.594912 1.429549 5.733769 5.028846 3.762449 6.269056 8.093395 2.497214 2.822947 0.000000 3.824962 4.978424 2.469341 6.650715 2.837728 6.270658 4.424670 5.137271 5.823559 8.152472 4.283955 1.401867 2.439796 0.000000 5.183357 4.747270 6.601939 2.556182 7.439006 3.525201 4.535570 5.892380 3.274684 1.552590 7.104853 7.418768 8.822615 8.783482 0.000000 4.332571 5.173052 2.867490 7.220393 2.462517 6.575248 5.270646 4.924248 6.628768 8.741648 3.782140 2.452583 1.399591 1.424702 9.420456 0.000000 3.469591 2.177656 4.685576 2.166851 4.917056 1.097969 3.911923 2.701671 3.428537 2.768538 4.078882 5.980576 6.321988 7.154867 3.696129 7.307008 0.000000 2.191654 3.456119 2.790364 3.446593 4.220338 3.908175 1.094563 4.681234 2.149886 4.710790 4.973106 2.708386 5.193721 4.056664 5.273133 5.139232 5.006116 0.000000 3.479775 2.191519 3.972360 4.107594 3.460638 2.707292 4.645262 1.096575 4.888398 5.126907 2.156349 5.400443 4.651530 6.207106 5.958861 5.898979 2.446498 5.618690 0.000000 3.455758 3.925383 4.705678 2.185558 5.952762 3.419922 2.162626 5.371981 1.097184 2.755737 6.203169 5.070030 7.185911 6.459346 3.238960 7.407667 4.335788 2.463965 5.968069 0.000000 4.913202 4.086450 6.348419 2.163316 6.956737 2.663948 4.620099 5.025878 3.453436 1.106348 6.363074 7.395372 8.385382 8.727775 2.181912 9.173374 2.430730 5.566525 4.870059 3.795312 0.000000 4.900473 4.568044 6.345328 2.163675 7.262518 3.349703 4.128553 5.808824 2.771903 1.107920 7.004137 7.110793 8.648706 8.500349 2.178550 9.196337 3.652810 4.831536 5.951453 2.624090 1.776807 0.000000 3.970478 3.461280 3.481159 5.911881 2.190730 4.652241 5.397972 2.156770 6.200078 7.208186 1.096568 4.650841 2.706075 4.898638 7.999180 4.101912 4.781548 6.054715 2.496421 7.280349 7.158314 7.943458 0.000000 2.786915 4.216403 2.191689 5.153943 3.461144 5.187144 2.706799 4.972422 4.053042 6.560974 4.683840 1.094375 3.917023 2.152415 7.133995 3.435066 6.227638 2.028773 6.053768 4.492167 7.304881 6.771100 5.622188 0.000000 4.686074 4.920391 3.471295 7.327647 2.179753 6.325317 5.983140 4.082715 7.153724 8.788757 2.705581 3.919649 1.096750 3.439426 9.530521 2.170514 6.764206 6.233851 4.785246 8.118808 8.972588 9.399924 2.450269 5.013768 0.000000 4.707555 5.955999 3.457985 7.430696 3.933382 7.187609 5.075232 6.208947 6.462500 8.900049 5.379609 2.166569 3.430851 1.095654 9.480686 2.186553 8.120002 4.499501 7.286314 6.961625 9.550537 9.170824 5.976439 2.471295 4.344064 0.000000 5.116180 4.983730 6.473589 2.820547 7.464142 3.964100 4.243815 6.245280 3.030298 2.205219 7.337321 7.101630 8.790997 8.466119 1.105183 9.236172 4.386222 4.791896 6.485210 2.730929 3.107551 2.547712 8.298323 6.683767 9.584635 9.063696 0.000000 6.250068 5.758256 7.682573 3.513217 8.503894 4.459566 5.572588 6.853956 4.255857 2.203680 8.111069 8.497330 9.898297 9.869857 1.105503 10.512735 4.469291 6.276464 6.820591 4.078373 2.524093 2.510938 8.973225 8.183369 10.587700 10.555458 1.789140 0.000000 5.144259 4.559028 6.493555 2.829197 7.182709 3.413211 4.739540 5.535688 3.677471 2.202558 6.741185 7.404784 8.548501 8.712993 1.104852 9.231135 3.439224 5.549130 5.517405 3.881807 2.541425 3.103487 7.562236 7.242422 9.181426 9.466771 1.783881 1.791407 0.000000 5.427978 6.240519 3.962864 8.315603 3.456898 7.651644 6.343087 5.894374 7.710913 9.836802 4.666307 3.442169 2.171006 2.189055 10.504083 1.095408 8.354034 6.150169 6.817207 8.466244 10.259984 10.287385 4.799361 4.332317 2.508456 2.517228 10.305585 11.598688 10.296247 0.000000 C16H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:15,10,16,14,13,12,9,11,8,7,6,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;;s3;s2s4;s1;s2;s4s7;s4;s5s8;s3;s5;s12;s10;s13s14;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4375643 0.2953046 0.2512542 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= 7750 NPrTT= 39718 LenC2= 7065 LenP2D= 23802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.75D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.048856355137 -617.142352843627 -0.093496488490 -617.275059992596 -0.132707148969 -617.271378507642 0.003681484954 -617.281574686563 -0.010196178921 -617.282196224293 -0.000621537730 -617.282202257917 -0.000006033624 -617.282207603804 -0.000005345888 -617.282172353961 0.000035249843 -617.282172457847 -0.000000103886 -617.282172599866 -0.000000142019 -617.282172730165 -0.000000130299 -617.282172744471 -0.000000014306 -617.282172744549 -0.000000000078 -617.282172744616 -0.000000000066 -617.282172744609 0.000000000006 -617.282172745 16 6.139485080587e+02 -3.352533594630e+03 1.160951361798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.87D-15 1.08D-09 XBig12= 8.39D+02 1.98D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.87D-15 1.08D-09 XBig12= 1.44D+02 1.87D+00. 90 vectors produced by pass 2 Test12= 7.87D-15 1.08D-09 XBig12= 8.90D-01 8.71D-02. 90 vectors produced by pass 3 Test12= 7.87D-15 1.08D-09 XBig12= 4.00D-04 1.88D-03. 59 vectors produced by pass 4 Test12= 7.87D-15 1.08D-09 XBig12= 4.16D-08 1.78D-05. 10 vectors produced by pass 5 Test12= 7.87D-15 1.08D-09 XBig12= 2.70D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.08D-09 XBig12= 1.42D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.943 -2.981 177.036 8.911 1.680 78.432 573.087 -6.464 398.907 29.721 6.544 119.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1596S 2017-04-24T16:53:02.000+02:00 -9.91701 -9.91532 -9.91458 -9.91415 -9.91186 -9.90590 -9.90522 -9.90467 -9.90450 -9.90437 -9.90425 -9.90422 -9.90292 -9.90070 -9.89996 -9.88607 -0.80001 -0.77125 -0.73592 -0.71303 -0.68687 -0.67999 -0.64729 -0.64341 -0.57767 -0.56379 -0.55593 -0.53641 -0.52061 -0.47451 -0.46445 -0.44574 -0.42564 -0.42000 -0.39833 -0.38467 -0.38288 -0.38089 -0.36815 -0.36117 -0.35759 -0.35076 -0.34219 -0.33097 -0.31728 -0.31013 -0.30558 -0.29698 -0.28576 -0.28014 -0.27657 -0.24900 -0.23463 -0.19811 -0.19140 -0.06778 -0.06043 -0.02837 -0.00270 0.03292 0.08476 0.09224 0.09448 0.10369 0.10731 0.11427 0.12817 0.13122 0.13565 0.14106 0.14937 0.15275 0.15503 0.16745 0.17484 0.18167 0.19051 0.20067 0.20683 0.21213 0.22115 0.22715 0.23462 0.24302 0.24826 0.25199 0.26019 0.26746 0.27452 0.28412 0.29617 0.29875 0.30246 0.30874 0.31888 0.32760 0.33457 0.34170 0.34848 0.35255 0.36134 0.36366 0.36711 0.37351 0.38065 0.38529 0.38699 0.39221 0.39452 0.39843 0.40828 0.41765 0.42136 0.42993 0.43523 0.43910 0.44783 0.45774 0.48055 0.48943 0.49498 0.50134 0.52863 0.53398 0.54560 0.55273 0.57149 0.58613 0.60433 0.61377 0.61933 0.62966 0.65110 0.65747 0.67967 0.69493 0.71520 0.75464 0.81852 0.82299 0.82704 0.84136 0.87634 0.90720 0.93752 0.94619 0.95299 0.96716 0.98014 0.98914 1.00226 1.01921 1.02678 1.05175 1.05978 1.09119 1.09758 1.11051 1.13184 1.14805 1.15230 1.19122 1.20585 1.22601 1.24675 1.27595 1.33048 1.34344 1.40044 1.43318 1.44555 1.51352 22.26414 22.45836 22.49526 22.56195 22.57398 22.59225 22.60776 22.64339 22.66196 22.68758 22.69568 22.74053 22.76422 22.77824 22.78284 22.81329 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.216843 0.421967 0.212104 0.525973 0.420606 -0.657663 -0.383116 -0.489371 -0.425933 -0.538323 -0.477993 -0.374674 -0.432734 -0.257810 -0.675636 -0.250618 0.243190 0.220893 0.236128 0.232494 0.210526 0.209176 0.234128 0.223014 0.238535 0.226349 0.222394 0.216861 0.224545 0.228144 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 C C C C C C C C C C C C C C C C 0.216843 0.421967 0.212104 0.525973 0.420606 -0.414473 -0.162222 -0.253244 -0.193438 -0.118621 -0.243864 -0.151659 -0.194198 -0.031462 -0.011837 -0.022473 0.00000 -2.60610581e-01 -3.07559832e-02 1.85507493e-02 2.95942808e+02 -2.98071148e+00 1.77035672e+02 8.91082855e+00 1.67953724e+00 7.84319627e+01 -2.8515 -0.0007 -0.0005 0.0002 4.2828 10.5148 44.1576 62.4235 101.9246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0593 62.3233 101.9228 141.3948 178.6281 227.7363 229.8082 243.9856 310.0222 354.9546 395.1939 408.3764 444.8475 458.2832 493.0856 536.0014 537.2406 549.5317 570.5409 642.9590 671.9532 714.1643 733.3893 757.3972 760.5236 789.8564 798.6406 830.3657 842.0694 855.4615 887.1085 907.0076 914.4173 954.1596 967.3206 981.8180 983.9665 991.1754 992.3207 1039.8175 1057.0784 1067.9184 1098.1932 1152.8739 1167.6474 1176.9208 1187.3031 1231.4226 1241.4635 1251.6518 1264.6546 1282.1337 1311.0076 1316.9348 1384.3494 1391.4351 1401.4728 1403.5362 1426.5772 1448.2501 1465.0918 1472.9362 1474.3171 1489.1889 1497.6565 1533.3512 1577.5070 1609.0376 1626.9067 1632.4164 2980.2280 2982.7593 3035.7245 3078.4789 3084.3590 3109.8491 3116.6063 3117.7370 3120.6936 3131.7014 3141.8621 3146.1999 3153.4892 3164.9799 2.6808 3.7042 3.6804 3.9263 1.9323 3.1919 2.1881 2.4575 3.0807 3.4538 3.1354 3.9305 3.0406 3.8918 5.5577 3.6882 2.7692 6.7989 4.3116 3.3177 4.4527 5.4989 2.8957 1.2948 4.5414 1.2265 1.8112 1.4366 1.6803 4.6160 1.9643 3.0848 1.5861 1.4125 1.3630 1.3792 2.3459 1.3938 5.4887 2.1848 1.8250 1.7185 2.1770 1.3454 1.3227 1.0893 1.3968 2.0366 1.4255 1.4556 1.9590 1.5969 1.8102 1.8270 2.3981 1.2262 3.4135 5.1907 2.7122 3.6178 2.4539 1.1056 1.0539 1.0993 3.2812 3.8026 7.5705 5.9254 6.6301 6.6971 1.0386 1.0569 1.1007 1.1000 1.1011 1.0912 1.0861 1.0876 1.0863 1.0886 1.0982 1.0954 1.0938 1.0991 0.0031 0.0085 0.0225 0.0462 0.0363 0.0975 0.0681 0.0862 0.1745 0.2564 0.2885 0.3862 0.3545 0.4816 0.7961 0.6243 0.4709 1.2097 0.8269 0.8081 1.1846 1.6524 0.9176 0.4376 1.5476 0.4508 0.6806 0.5836 0.7020 1.9903 0.9108 1.4952 0.7814 0.7577 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