Gaussian 09 GINC-KIMIK2024 CBGUSER 000258155 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:15,13,16,17,11,9,10,14,12,7,5,6,8,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28OO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s1s7;s9;s8;s11s13;s10;s14s16;s9;s10;s11;s12;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7668.inp" -scrdir="/scratch/" chk=000258155.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 000258155 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 12 28 4 4 8 6 7 9 8 10 11 12 14 13 18 16 19 15 20 21 22 15 23 17 24 25 17 26 27 1.4395 0.9796 1.2207 1.2171 1.4847 1.4818 1.4067 1.4054 1.4067 1.4058 1.4029 1.5077 1.4043 1.3955 1.0906 1.3948 1.097 1.3962 1.0897 1.1056 1.1092 1.399 1.0897 1.3937 1.0935 1.0894 1.4012 1.0916 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 3 6 6 7 5 5 8 5 5 11 4 4 6 5 5 13 6 6 16 7 7 15 1 1 1 7 7 21 9 9 15 8 8 17 11 11 13 10 10 17 14 14 16 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 3 8 8 7 9 9 8 10 10 11 12 12 6 14 14 13 18 18 16 19 19 15 20 20 7 21 22 21 22 22 15 23 23 17 24 24 13 25 25 17 26 26 16 27 27 110.1293 124.9764 116.9198 118.0878 121.634 118.572 119.7839 122.287 119.4981 118.1797 119.4154 121.4093 119.17 121.4147 117.2481 121.3314 120.2932 119.9012 119.8055 120.689 118.9395 120.3489 120.5491 119.8844 119.565 110.2824 108.8724 102.865 112.6092 113.0128 108.6992 119.985 119.9231 120.0908 119.4569 119.8759 120.6671 119.9689 120.0152 120.0155 120.4026 119.7324 119.865 119.8862 119.9749 120.1385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 12 12 5 5 5 11 11 11 4 4 6 6 5 5 18 18 6 6 19 19 7 7 20 20 9 9 23 23 8 8 24 24 10 10 26 26 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 21 22 6 14 6 14 8 10 8 10 11 12 11 12 13 18 13 18 4 14 4 14 16 19 16 19 15 20 15 20 1 21 22 1 21 22 17 24 17 24 15 23 15 23 17 26 17 26 13 25 13 25 11 25 11 25 16 27 16 27 14 27 14 27 58.3423 -65.6769 179.1338 134.6666 -46.1969 -46.7162 132.4202 118.8411 -63.3573 -62.3172 115.4845 179.5935 0.4319 0.7655 -178.3961 -179.3418 0.6252 -0.4781 179.4889 -5.8491 175.0497 176.3216 -2.7797 -176.1677 5.5551 1.724 -176.5532 -0.488 179.0601 178.6925 -1.7594 82.93 -155.2363 -31.5808 -96.2336 25.6001 149.2556 -177.2586 2.8358 1.8786 -178.027 -0.0967 -179.7213 179.9363 0.3117 0.2098 -179.8174 178.4627 -1.5646 -0.0845 179.6991 -179.634 0.1496 0.3789 -179.4047 -179.9971 0.2193 0.1247 179.8789 -179.9705 -0.2162 -1.1571 179.089 178.8701 -0.8837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 40293 LenC2= 7183 LenP2D= 24397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.28D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00627 0.00771 0.00941 0.01175 0.01523 0.01641 0.01754 0.01920 0.02061 0.02069 0.02074 0.02082 0.02087 0.02097 0.02104 0.02117 0.02118 0.02124 0.02131 0.02137 0.02427 0.02750 0.06649 0.07192 0.09107 0.11912 0.14238 0.15816 0.15981 0.15999 0.15999 0.15999 0.16003 0.16013 0.16018 0.16855 0.21748 0.21959 0.22022 0.22316 0.22557 0.23222 0.24402 0.24667 0.24948 0.25004 0.25894 0.29118 0.31614 0.32556 0.32744 0.33126 0.33777 0.34374 0.34628 0.34703 0.34823 0.34842 0.34853 0.34870 0.34901 0.35324 0.39649 0.41449 0.41532 0.42972 0.43388 0.44715 0.45200 0.45737 0.45850 0.46286 0.46700 0.47259 0.49083 0.51707 0.63623 0.95521 RFO step: Lambda=-1.35391782D-06. 1 2 3 0.00196231 0.00000189 0.00000000 0.00000110 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.81519 1.87337 2.44532 2.43647 2.80901 2.83030 2.69828 2.68429 2.69273 2.68584 2.68089 2.86809 2.66897 2.66290 2.07161 2.66771 2.06975 2.66570 2.07462 2.09390 2.07934 2.67026 2.06959 2.66126 2.06638 2.06974 2.67241 2.06938 2.06834 1.88865 2.16544 2.05033 2.06662 2.13882 2.06756 2.07580 2.15165 2.09660 2.02979 2.07690 2.14175 2.06453 2.11748 2.02024 2.14375 2.11824 2.08093 2.08400 2.12232 2.06403 2.09679 2.12254 2.07394 2.08663 1.95719 1.91089 1.81132 1.92426 1.95980 1.89652 2.09096 2.09150 2.10071 2.08245 2.07672 2.12384 2.08159 2.10008 2.10147 2.10359 2.08277 2.09675 2.08339 2.09371 2.10599 1.02285 -1.11881 -3.14107 2.55754 -0.64527 -0.62521 2.45516 2.29206 -0.96244 -0.89815 2.13054 3.12036 -0.01684 0.02760 -3.10960 -3.10729 0.02850 -0.01252 3.12327 -0.21887 2.98835 3.03164 -0.04432 -3.02356 0.12861 0.01277 -3.11825 -0.02609 3.10189 3.11130 -0.04391 1.52096 -2.62815 -0.51068 -1.61627 0.51781 2.63528 -3.04072 0.08083 0.03864 -3.12300 -0.00509 -3.14087 -3.14088 0.00653 0.02383 -3.13148 -3.12853 -0.00066 0.00856 3.14106 -3.11933 0.01317 0.00721 -3.12529 -3.14023 0.01046 0.00000 3.12754 -3.12098 0.00655 -0.03037 3.12537 3.12505 -0.00239 -0.00001 0.00012 -0.00007 -0.00020 0.00019 -0.00001 0.00005 0.00002 -0.00030 0.00002 -0.00001 0.00006 -0.00017 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00011 0.00001 0.00002 0.00005 0.00001 0.00011 0.00000 0.00001 -0.00003 0.00017 -0.00001 -0.00015 0.00014 -0.00015 0.00002 -0.00032 0.00033 -0.00001 -0.00001 0.00006 -0.00005 -0.00028 0.00008 0.00019 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00004 0.00002 0.00004 -0.00002 0.00005 -0.00006 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00009 0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00003 0.00003 0.00005 0.00000 -0.00001 0.00005 0.00004 0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00008 0.00006 0.00006 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00000 0.00003 0.00001 0.00005 0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00010 0.00030 0.00039 -0.00004 0.00001 0.00002 -0.00014 -0.00017 -0.00008 -0.00011 0.00001 -0.00015 0.00004 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00003 -0.00001 -0.00005 -0.00001 0.00010 -0.00003 -0.00001 -0.00006 -0.00002 0.00000 0.00003 0.00004 0.00001 -0.00006 -0.00005 -0.00011 0.00018 -0.00027 0.00041 -0.00012 -0.00008 -0.00010 0.00018 -0.00037 0.00004 0.00036 -0.00015 0.00000 0.00015 -0.00003 -0.00004 0.00006 -0.00003 0.00001 0.00003 -0.00015 -0.00011 0.00026 -0.00004 -0.00002 0.00008 0.00002 -0.00004 0.00002 -0.00028 0.00022 0.00006 0.00006 -0.00006 0.00000 0.00004 -0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00012 0.00035 0.00018 0.00111 0.00149 0.00107 0.00145 -0.00079 -0.00061 -0.00019 -0.00002 0.00060 0.00092 0.00001 0.00033 -0.00058 -0.00041 -0.00001 0.00016 0.00107 0.00068 0.00087 0.00048 -0.00051 -0.00002 -0.00036 0.00013 0.00003 -0.00003 -0.00028 -0.00033 0.00003 -0.00025 -0.00019 0.00034 0.00007 0.00013 -0.00066 -0.00029 -0.00030 0.00007 -0.00003 -0.00001 -0.00020 -0.00018 0.00005 0.00012 -0.00044 -0.00037 -0.00006 -0.00015 0.00000 -0.00009 0.00006 0.00015 0.00004 0.00013 -0.00003 -0.00008 -0.00041 -0.00046 0.00015 0.00021 0.00008 0.00014 -0.00022 0.00005 -0.00066 -0.00087 0.00092 0.00006 -0.00004 0.00023 -0.00032 0.00013 0.00012 0.00020 -0.00020 -0.00004 0.00014 0.00005 0.00011 0.00006 0.00009 0.00007 -0.00003 0.00031 0.00004 -0.00009 0.00019 0.00006 0.00033 0.00002 0.00003 -0.00028 0.00050 -0.00013 -0.00038 0.00035 -0.00020 -0.00011 -0.00057 0.00042 0.00010 0.00007 0.00016 -0.00022 -0.00023 0.00012 0.00013 0.00014 -0.00007 -0.00008 -0.00011 0.00008 0.00005 0.00009 -0.00021 0.00011 0.00039 0.00023 0.00006 -0.00048 -0.00010 -0.00008 -0.00004 -0.00004 0.00008 0.00001 0.00002 -0.00002 -0.00011 0.00006 0.00005 -0.00008 0.00008 -0.00001 -0.00001 -0.00008 0.00010 -0.00119 -0.00101 -0.00106 -0.00020 0.00007 -0.00029 -0.00002 -0.00054 -0.00108 0.00033 -0.00020 -0.00059 -0.00138 -0.00147 -0.00225 0.00020 -0.00066 0.00106 0.00020 0.00083 0.00054 0.00133 0.00103 -0.00045 -0.00127 -0.00099 -0.00181 0.00109 0.00011 0.00184 0.00086 -0.00028 -0.00006 -0.00056 -0.00106 -0.00084 -0.00134 -0.00069 -0.00041 -0.00042 -0.00014 -0.00021 -0.00030 0.00065 0.00057 0.00035 0.00005 0.00119 0.00088 -0.00024 -0.00036 0.00074 0.00062 -0.00021 -0.00009 -0.00012 0.00000 -0.00027 0.00045 -0.00056 0.00016 0.00031 -0.00042 0.00061 -0.00011 -0.00024 0.00015 -0.00036 -0.00048 0.00088 0.00007 -0.00002 0.00009 -0.00049 0.00005 0.00002 0.00021 -0.00035 0.00000 0.00014 0.00008 0.00006 0.00005 0.00011 0.00010 -0.00004 0.00025 0.00003 0.00002 0.00016 0.00004 0.00028 0.00001 0.00003 -0.00025 0.00055 -0.00011 -0.00044 0.00030 -0.00031 0.00007 -0.00084 0.00083 -0.00003 -0.00001 0.00006 -0.00005 -0.00060 0.00015 0.00048 -0.00001 -0.00006 0.00007 -0.00015 0.00004 0.00011 0.00005 -0.00020 0.00014 0.00024 0.00012 0.00032 -0.00051 -0.00012 0.00000 -0.00002 -0.00008 0.00010 -0.00027 0.00024 0.00004 -0.00005 -0.00001 0.00005 -0.00003 0.00007 -0.00004 0.00004 -0.00010 0.00006 -0.00107 -0.00066 -0.00088 0.00091 0.00157 0.00078 0.00143 -0.00133 -0.00169 0.00015 -0.00022 0.00001 -0.00046 -0.00146 -0.00193 -0.00038 -0.00107 0.00105 0.00036 0.00190 0.00122 0.00220 0.00151 -0.00096 -0.00129 -0.00135 -0.00169 0.00112 0.00008 0.00156 0.00053 -0.00025 -0.00030 -0.00075 -0.00072 -0.00077 -0.00121 -0.00134 -0.00070 -0.00072 -0.00007 -0.00024 -0.00031 0.00045 0.00038 0.00040 0.00017 0.00074 0.00051 -0.00030 -0.00051 0.00074 0.00054 -0.00015 0.00006 -0.00007 0.00013 -0.00030 0.00037 -0.00097 -0.00030 0.00046 -0.00021 0.00070 0.00003 2.81494 1.87352 2.44496 2.43599 2.80989 2.83038 2.69826 2.68438 2.69224 2.68589 2.68091 2.86829 2.66862 2.66289 2.07176 2.66779 2.06982 2.66574 2.07473 2.09400 2.07930 2.67051 2.06962 2.66127 2.06654 2.06978 2.67269 2.06939 2.06837 1.88839 2.16598 2.05022 2.06618 2.13913 2.06725 2.07587 2.15082 2.09742 2.02977 2.07689 2.14181 2.06448 2.11688 2.02039 2.14423 2.11822 2.08087 2.08407 2.12218 2.06407 2.09690 2.12259 2.07374 2.08676 1.95743 1.91101 1.81164 1.92374 1.95968 1.89652 2.09094 2.09142 2.10081 2.08218 2.07697 2.12387 2.08155 2.10007 2.10153 2.10356 2.08283 2.09671 2.08343 2.09362 2.10606 1.02178 -1.11948 3.14123 2.55845 -0.64371 -0.62443 2.45659 2.29073 -0.96413 -0.89800 2.13032 3.12037 -0.01730 0.02613 -3.11153 -3.10767 0.02743 -0.01147 3.12363 -0.21696 2.98957 3.03384 -0.04281 -3.02452 0.12731 0.01142 -3.11993 -0.02498 3.10197 3.11286 -0.04338 1.52070 -2.62845 -0.51142 -1.61699 0.51704 2.63407 -3.04206 0.08013 0.03792 -3.12308 -0.00533 -3.14118 -3.14042 0.00691 0.02423 -3.13131 -3.12779 -0.00015 0.00825 3.14055 -3.11859 0.01371 0.00706 -3.12523 -3.14030 0.01059 -0.00030 3.12790 -3.12195 0.00625 -0.02991 3.12517 3.12574 -0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000074 0.008471 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.503903e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 12 28 4 4 8 6 7 9 8 10 11 12 14 13 18 16 19 15 20 21 22 15 23 17 24 25 17 26 27 1.4897 0.9913 1.294 1.2893 1.4865 1.4977 1.4279 1.4205 1.4249 1.4213 1.4187 1.5177 1.4124 1.4091 1.0963 1.4117 1.0953 1.4106 1.0978 1.108 1.1003 1.413 1.0952 1.4083 1.0935 1.0953 1.4142 1.0951 1.0945 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 2 2 3 6 6 7 5 5 8 5 5 11 4 4 6 5 5 13 6 6 16 7 7 15 1 1 1 7 7 21 9 9 15 8 8 17 11 11 13 10 10 17 14 14 16 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 3 8 8 7 9 9 8 10 10 11 12 12 6 14 14 13 18 18 16 19 19 15 20 20 7 21 22 21 22 22 15 23 23 17 24 24 13 25 25 17 26 26 16 27 27 108.2115 124.0703 117.4754 118.4085 122.5456 118.4623 118.9348 123.2806 120.1261 116.2986 118.9979 122.713 118.2887 121.3225 115.7512 122.828 121.366 119.2287 119.4045 121.6001 118.2602 120.137 121.6125 118.828 119.5549 112.1387 109.4862 103.7809 110.2518 112.2882 108.6625 119.8032 119.8342 120.3617 119.3156 118.9873 121.6868 119.2665 120.3259 120.4056 120.5268 119.3337 120.1348 119.3695 119.961 120.6645 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 12 12 5 5 5 11 11 11 4 4 6 6 5 5 18 18 6 6 19 19 7 7 20 20 9 9 23 23 8 8 24 24 10 10 26 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 12 12 12 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 7 21 22 6 14 6 14 8 10 8 10 11 12 11 12 13 18 13 18 4 14 4 14 16 19 16 19 15 20 15 20 1 21 22 1 21 22 17 24 17 24 15 23 15 23 17 26 17 26 13 25 13 25 11 25 11 25 16 27 16 27 14 27 14 58.6051 -64.1033 180.0297 146.5362 -36.9715 -35.8218 140.6705 131.3253 -55.144 -51.46 122.0707 178.7832 -0.9649 1.5811 -178.167 -178.0349 1.6331 -0.7176 178.9504 -12.5401 171.22 173.7004 -2.5395 -173.2373 7.3687 0.7317 -178.6623 -1.4951 177.7251 178.2642 -2.5156 87.1444 -150.5817 -29.2595 -92.6055 29.6685 150.9906 -174.2201 4.631 2.2138 -178.935 -0.2916 -179.9587 -179.959 0.3739 1.3655 -179.4204 -179.2517 -0.0377 0.4902 179.9693 -178.7245 0.7546 0.4129 -179.0658 -179.9218 0.5996 -0.0002 179.1946 -178.8192 0.3755 -1.7403 179.0707 179.0519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:15,13,16,17,11,9,10,14,12,7,5,6,8,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28OO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s1s7;s9;s8;s11s13;s10;s14s16;s9;s10;s11;s12;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.696865 0.000000 5.339694 2.162077 0.000000 5.547182 1.220663 1.217084 0.000000 3.220548 3.967235 2.933964 2.974889 0.000000 3.412492 3.484048 2.935260 2.521933 1.481843 0.000000 2.418641 5.084662 3.558122 3.974795 1.406733 2.522185 0.000000 4.640717 2.309827 2.321015 1.484681 2.530114 1.406675 3.612468 0.000000 4.457499 3.881660 3.271486 3.216616 1.405398 2.482548 2.432721 3.164649 0.000000 3.015431 4.657901 4.268159 3.790118 2.494678 1.405752 3.177437 2.412989 3.524290 0.000000 3.304782 5.920494 4.317561 4.904933 2.426051 3.797752 1.402940 4.813927 2.793923 4.487641 0.000000 1.439462 5.797121 4.158477 4.596146 2.542177 2.969798 1.507693 4.005390 3.825804 3.180001 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AuxInfo=1/0/N:15,13,16,17,11,9,10,14,12,7,5,6,8,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28OO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s1s7;s9;s8;s11s13;s10;s14s16;s9;s10;s11;s12;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.097970 0.000000 5.659843 2.281695 0.000000 5.867615 1.294008 1.289327 0.000000 3.362934 4.164186 2.914501 3.032128 0.000000 3.605823 3.620453 2.932286 2.538152 1.497733 0.000000 2.495379 5.380166 3.698156 4.159040 1.427869 2.565732 0.000000 4.933278 2.378845 2.386532 1.486462 2.572127 1.424932 3.748396 0.000000 4.591781 4.013582 3.112186 3.176526 1.420466 2.507739 2.453387 3.141074 0.000000 3.139379 4.768738 4.285715 3.800847 2.529838 1.421287 3.185044 2.417653 3.611323 0.000000 3.345440 6.222361 4.434869 5.084253 2.452635 3.847117 1.418666 4.938725 2.803056 4.522346 0.000000 1.489732 6.155752 4.431959 4.873208 2.585470 3.053940 1.517726 4.234482 3.868554 3.176274 2.521294 0.000000 5.096938 5.110493 3.985831 4.339767 2.467211 3.817318 2.845171 4.507748 1.409144 4.831092 2.436279 4.361438 0.000000 5.717317 2.806599 3.535412 2.455315 3.871480 2.491432 4.989666 1.412360 4.448247 2.822178 6.258863 5.231823 5.843932 0.000000 4.587334 6.125487 4.574048 5.175904 2.850850 4.347171 2.469906 5.260337 2.441656 5.208343 1.410627 3.836400 1.413038 6.630522 0.000000 4.231459 5.004488 5.012019 4.274092 3.834220 2.472977 4.563615 2.793365 4.795601 1.411694 5.923399 4.387362 6.101020 2.436518 6.586251 0.000000 5.426407 4.200782 4.721230 3.757846 4.366250 2.874905 5.321046 2.434277 5.138752 2.453747 6.675875 5.295003 6.532519 1.408277 7.203098 1.414179 0.000000 5.407689 3.402662 3.176878 2.869981 2.177206 2.693910 3.445544 2.914290 1.096251 3.800089 3.899294 4.757058 2.168948 4.064609 3.431960 4.751423 4.860021 0.000000 2.299033 5.728696 4.995332 4.692445 2.715633 2.166513 2.953892 3.411397 3.839493 1.095267 4.183406 2.770707 4.844571 3.917440 4.991761 2.178318 3.445374 4.237009 0.000000 3.414096 7.191762 5.264710 6.015763 3.443240 4.733246 2.172522 5.856879 3.900698 5.260278 1.097844 2.693947 3.430809 7.140797 2.173223 6.643726 7.480132 4.996941 4.788944 0.000000 2.132683 6.871833 4.924396 5.580147 3.441558 4.060844 2.166909 5.135139 4.591726 4.268029 2.647240 1.108045 4.837766 6.164624 4.042033 5.431895 6.291641 5.557768 3.851394 2.396566 0.000000 2.052073 5.673604 4.060256 4.401595 2.769837 2.719509 2.186551 3.683141 4.164236 2.792184 3.408845 1.100341 4.917745 4.517011 4.619339 3.786595 4.559891 4.887431 2.682080 3.690958 1.794102 0.000000 6.154846 5.410108 4.585758 4.866616 3.454314 4.680063 3.940297 5.193658 2.172700 5.714575 3.433439 5.456527 1.095179 6.474831 2.181860 6.909440 7.238343 2.492228 5.778770 4.341593 5.911676 5.996194 0.000000 6.761404 2.491736 3.771925 2.617780 4.732346 3.465355 5.886723 2.165025 5.140380 3.915130 7.097452 6.177838 6.501628 1.093481 7.374199 3.440905 2.190140 4.623858 5.010371 7.996394 7.050359 5.424793 7.028710 0.000000 5.394815 7.040262 5.473340 6.151100 3.946041 5.442385 3.459344 6.330092 3.437170 6.279496 2.179372 4.700437 2.182396 7.707916 1.095260 7.664477 8.296341 4.339557 6.000823 2.505213 4.725617 5.555723 2.520955 8.424489 0.000000 4.414205 6.078314 6.077976 5.368221 4.697017 3.455391 5.255043 3.888288 5.689200 2.169498 6.586779 4.884958 6.931331 3.431394 7.326181 1.095071 2.180370 5.688883 2.498075 7.214963 5.898037 4.330498 7.752436 4.354553 8.377355 0.000000 6.329333 4.870154 5.644224 4.625271 5.459965 3.969419 6.398155 3.428489 6.196806 3.447844 7.761936 6.286441 7.596376 2.172738 8.293500 2.185569 1.094520 5.846239 4.352667 8.548556 7.262423 5.500539 8.266041 2.529340 9.385868 2.522167 0.000000 0.991344 7.676436 6.191043 6.458118 3.679913 4.213765 2.666065 5.601914 4.708941 3.836807 3.109066 2.031049 4.965569 6.478312 4.289771 5.001929 6.225975 5.598648 2.905518 3.022384 2.413296 2.879579 5.976995 7.528262 4.960106 5.158855 7.149178 0.000000 0.6480702 0.4218275 0.2938037 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 40293 LenC2= 7154 LenP2D= 24189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.60D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -780.923866808248 -780.387988472266 0.535878335982 -780.922683405540 -0.534694933275 -778.794239336472 2.128444069069 -781.249824091896 -2.455584755425 -781.274863361400 -0.025039269504 -781.292718020271 -0.017854658870 -781.300719398297 -0.008001378026 -781.303136707638 -0.002417309341 -781.303286789192 -0.000150081554 -781.303298412986 -0.000011623795 -781.303299808566 -0.000001395579 -781.303238782568 0.000061025998 -781.303238838483 -0.000000055915 -781.303238871494 -0.000000033011 -781.303238958523 -0.000000087028 -781.303239050768 -0.000000092246 -781.303239052784 -0.000000002016 -781.303239052835 -0.000000000051 -781.303239052854 -0.000000000019 -781.303239052862 -0.000000000008 -781.303239053 21 7.786337472269e+02 -4.161506564544e+03 1.432769955437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.34400501e-01 -1.31689879e+00 3.54771769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009866696 -0.027853834 0.005202340 0.047816924 0.068213561 0.050592219 -0.069197153 0.011625174 -0.069464984 0.018934943 -0.068856046 0.016545329 0.006054068 0.003263882 0.002864637 -0.008275025 0.002447598 -0.005215630 -0.000323065 -0.002042921 -0.011816217 0.007327039 -0.008097983 0.004425331 0.004055910 0.002400505 0.003689063 -0.005802071 -0.008750133 0.002506745 -0.003376918 -0.002044258 -0.003330490 0.006697323 0.010665640 -0.009544361 -0.004719125 0.006681556 0.007501927 0.003948055 0.013921503 -0.001024689 -0.011904054 0.002283796 0.002035912 0.005680676 -0.010848202 0.001179803 0.009849713 -0.003843350 0.000755519 0.002779058 0.001000498 0.002271689 0.001604545 0.003006914 0.000285410 -0.002431670 -0.001712285 -0.004364074 -0.002146829 0.005700996 -0.001396134 -0.005732222 0.003615323 0.000461434 -0.001379100 0.002279741 0.002803357 -0.000327815 0.001203361 -0.000280251 -0.004170972 0.001014244 0.000376798 0.000557730 -0.002287381 0.000406717 0.003357089 -0.000171225 -0.000247871 -0.008743749 -0.002816677 0.002780469 0.069464984 0.018067879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.321773601918 -781.322045001481 -0.000271399563 -781.322026582700 0.000018418781 -781.322046803605 -0.000020220905 -781.322048576000 -0.000001772395 -781.321942580948 0.000105995052 -781.321942718280 -0.000000137332 -781.321942713493 0.000000004786 -781.321942831907 -0.000000118414 -781.321942837481 -0.000000005574 -781.321942840881 -0.000000003400 -781.321942841186 -0.000000000305 -781.321942841203 -0.000000000018 -781.321942841202 0.000000000002 -781.321942841 14 7.776076818913e+02 -4.119634260867e+03 1.412537770826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800639 -18.799181 -18.770473 -14.209149 -9.976412 -9.954812 -9.950892 -9.937266 -9.935267 -9.932379 -9.931747 -9.927797 -9.924646 -9.919450 -9.918560 -9.918027 -9.917665 -1.108144 -0.952329 -0.932399 -0.821399 -0.791029 -0.738957 -0.725920 -0.705051 -0.678280 -0.640374 -0.623946 -0.581575 -0.564072 -0.541143 -0.532561 -0.495358 -0.476901 -0.469419 -0.452461 -0.450535 -0.443843 -0.427554 -0.421518 -0.416923 -0.404542 -0.394303 -0.386276 -0.373844 -0.356934 -0.350007 -0.340405 -0.332677 -0.322744 -0.312338 -0.291184 -0.270205 -0.265561 -0.260882 -0.249595 -0.238714 -0.232380 -0.230635 -0.222500 -0.133705 -0.074626 -0.059492 -0.051945 -0.037045 0.038279 0.054547 0.069188 0.080602 0.091111 0.104801 0.111621 0.119252 0.124545 0.128608 0.130702 0.138199 0.144928 0.152559 0.158543 0.173092 0.178324 0.187061 0.199475 0.205114 0.217895 0.226431 0.232277 0.242330 0.253348 0.257108 0.270234 0.278470 0.278553 0.293119 0.299934 0.310218 0.320363 0.326209 0.332844 0.343596 0.346197 0.350695 0.359313 0.361250 0.364503 0.375601 0.377765 0.390164 0.393661 0.397377 0.400546 0.415889 0.422803 0.432188 0.445258 0.447893 0.464324 0.477126 0.483076 0.494270 0.505718 0.525783 0.536539 0.563821 0.569539 0.590522 0.596603 0.602267 0.608285 0.614532 0.616215 0.628513 0.640898 0.656414 0.665106 0.683832 0.709978 0.724824 0.730220 0.746860 0.790053 0.800437 0.822667 0.831991 0.852234 0.862192 0.889848 0.914863 0.921663 0.938616 0.946617 0.953416 0.973776 0.984215 0.998454 1.007841 1.053206 1.099339 1.110067 1.125256 1.136770 1.176898 1.198137 1.215559 1.242069 1.264528 1.286467 1.311874 1.354020 1.462574 1.485826 1.598688 1.673490 1.724515 22.249892 22.424083 22.515894 22.553018 22.566208 22.581380 22.603393 22.646943 22.659106 22.679771 22.700056 22.760747 22.780975 31.337425 41.464450 41.478951 41.541986 29.116572 29.116861 29.118996 22.046960 15.953357 15.958433 15.953565 15.953933 15.953909 15.955473 15.955597 15.954142 15.953632 15.954574 15.955674 15.954328 15.955570 2.495887 2.824239 2.535974 1.568260 1.524909 1.794350 1.611449 1.633860 1.683693 1.930207 1.646903 1.534254 1.460901 1.531137 1.801481 1.727002 1.600099 1.643259 1.584266 1.692256 1.793458 1.453063 1.453807 1.687286 1.292725 1.310118 1.284270 1.378254 1.204883 1.343999 1.263097 1.290469 1.376571 1.478349 1.885617 1.938952 1.873588 1.607910 1.993819 1.563581 1.877102 2.177376 1.639583 2.546844 1.540262 1.547398 1.523058 1.563954 1.499372 2.498832 1.879567 1.800956 1.696900 1.584183 1.526130 1.218510 1.229291 1.249955 1.353839 1.380325 1.408883 1.831845 1.390937 1.353035 1.646458 1.683213 2.347479 1.390179 1.523073 1.388533 1.672797 1.376351 1.520309 1.210595 1.623497 1.516688 1.450135 1.442629 1.658979 1.720273 1.879720 1.782003 1.698941 1.995282 1.641289 1.740267 1.608071 1.869279 1.838404 1.723087 2.019545 1.793956 1.670308 1.658264 1.852144 2.255694 2.220118 1.983221 2.273702 1.747719 2.143744 1.957120 1.905896 2.390868 1.846468 2.243386 1.853799 2.232564 2.128403 2.754830 2.714609 1.938497 2.231630 3.075156 2.240443 2.296172 2.324093 2.209798 2.512054 2.441467 2.510658 2.513025 2.250057 2.308861 2.755455 2.408820 2.560647 2.479764 2.547021 2.781805 2.855576 2.859310 3.024034 2.881804 2.932870 2.815252 3.000813 2.713605 2.867551 2.786188 2.929174 2.794249 2.713410 2.569663 2.830438 2.682452 3.051595 2.705447 3.100105 2.896094 3.012090 2.720178 3.534268 2.966067 3.021877 4.964198 4.767832 5.292493 57.410881 57.405525 57.410520 57.406475 57.404451 57.402888 57.398063 57.396885 57.401843 57.399419 57.395952 57.381697 57.386189 80.067176 105.850470 105.850227 105.839563 7.776076818913D+02 PT2030.800S 2018-02-22T09:58:34.000+01:00 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.429088 -0.174859 -0.157600 0.003172 0.233439 0.199076 0.274071 0.181170 -0.377412 -0.329193 -0.380945 -0.538049 -0.229333 -0.359615 -0.240345 -0.249022 -0.220924 0.255561 0.285446 0.240128 0.216334 0.236864 0.237104 0.265593 0.234158 0.241519 0.242565 0.340184 0.00000 -9.95481 -9.95089 -9.93727 -9.93527 -9.93238 -9.93175 -9.92780 -9.92465 -9.91945 -9.91856 -9.91803 -9.91766 -1.10814 -0.95233 -0.93240 -0.82140 -0.79103 -0.73896 -0.72592 -0.70505 -0.67828 -0.64037 -0.62395 -0.58158 -0.56407 -0.54114 -0.53256 -0.49536 -0.47690 -0.46942 -0.45246 -0.45053 -0.44384 -0.42755 -0.42152 -0.41692 -0.40454 -0.39430 -0.38628 -0.37384 -0.35693 -0.35001 -0.34041 -0.33268 -0.32274 -0.31234 -0.29118 -0.27020 -0.26556 -0.26088 -0.24960 -0.23871 -0.23238 -0.23063 -0.22250 -0.13371 -0.07463 -0.05949 -0.05194 -0.03705 0.03828 0.05455 0.06919 0.08060 0.09111 0.10480 0.11162 0.11925 0.12455 0.12861 0.13070 0.13820 0.14493 0.15256 0.15854 0.17309 0.17832 0.18706 0.19948 0.20511 0.21789 0.22643 0.23228 0.24233 0.25335 0.25711 0.27023 0.27847 0.27855 0.29312 0.29993 0.31022 0.32036 0.32621 0.33284 0.34360 0.34620 0.35069 0.35931 0.36125 0.36450 0.37560 0.37777 0.39016 0.39366 0.39738 0.40055 0.41589 0.42280 0.43219 0.44526 0.44789 0.46432 0.47713 0.48308 0.49427 0.50572 0.52578 0.53654 0.56382 0.56954 0.59052 0.59660 0.60227 0.60829 0.61453 0.61621 0.62851 0.64090 0.65641 0.66511 0.68383 0.70998 0.72482 0.73022 0.74686 0.79005 0.80044 0.82267 0.83199 0.85223 0.86219 0.88985 0.91486 0.92166 0.93862 0.94662 0.95342 0.97378 0.98421 0.99845 1.00784 1.05321 1.09934 1.11007 1.12526 1.13677 1.17690 1.19814 1.21556 1.24207 1.26453 1.28647 1.31187 1.35402 1.46257 1.48583 1.59869 1.67349 1.72451 22.24989 22.42408 22.51589 22.55302 22.56621 22.58138 22.60339 22.64694 22.65911 22.67977 22.70006 22.76075 22.78097 31.33742 41.46445 41.47895 41.54199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80064 -18.79918 -18.77047 -14.20915 -9.97641 -9.95481 -9.95089 -9.93727 -9.93527 -9.93238 -9.93175 -9.92780 -9.92465 -9.91945 -9.91856 -9.91803 -9.91766 -1.10814 -0.95233 -0.93240 -0.82140 -0.79103 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85945 0.94885 0.91311 1.10657 1.03889 1.27781 0.33661 0.33970 0.49163 1.13277 0.85882 0.99144 0.93139 1.07697 1.13312 1.07293 0.33727 0.32359 0.34523 1.13278 0.85878 0.99327 0.93513 0.95689 1.35913 0.96362 0.25803 0.44265 0.28445 1.15967 0.83048 0.89216 0.66630 0.95388 0.99961 0.95168 0.17618 0.16656 0.20531 1.17435 0.81381 0.75182 0.46589 0.88675 0.84750 0.86438 -0.12134 0.08360 -0.02094 1.17436 0.81377 0.75324 0.46868 0.91092 0.91791 0.76802 -0.13753 -0.13177 0.24544 1.17438 0.81384 0.75337 0.43435 0.91201 0.82942 0.84517 -0.10904 0.09657 -0.00377 1.17438 0.81378 0.75987 0.42768 0.94295 0.77755 0.85122 -0.11283 -0.03953 0.20588 1.17439 0.81397 0.75342 0.55592 0.93057 0.82023 0.86107 0.08921 0.18544 0.17309 1.17440 0.81393 0.75567 0.57494 0.94090 0.92909 0.74027 0.08203 0.11735 0.21713 1.17440 0.81402 0.75275 0.54829 0.91838 0.82692 0.86464 0.08641 0.19720 0.17772 1.17438 0.81411 0.73570 0.73125 0.98629 0.71761 0.89182 0.28183 0.06342 0.13235 1.17441 0.81413 0.75653 0.52998 0.91504 0.82693 0.86316 -0.00871 0.19872 0.15913 1.17438 0.81400 0.75445 0.57307 0.91440 0.95205 0.74809 0.10956 0.10215 0.22172 1.17441 0.81414 0.75545 0.53913 0.93938 0.81845 0.84682 0.13500 0.14161 0.07881 1.17443 0.81410 0.75795 0.54155 0.91806 0.94475 0.73570 0.00012 0.12645 0.23212 1.17441 0.81414 0.75525 0.54334 0.94532 0.90816 0.75387 0.12476 -0.03679 0.23889 0.51584 0.23741 0.50615 0.19097 0.51576 0.25255 0.51530 0.26696 0.51495 0.24340 0.51523 0.25009 0.50827 0.21688 0.51550 0.25187 0.51442 0.24481 0.51409 0.24324 0.48842 0.17118 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.445023 -0.203530 -0.184758 -0.001822 0.254181 0.216969 0.253687 0.199045 -0.357306 -0.345707 -0.360729 -0.528751 -0.229330 -0.363876 -0.243198 -0.245240 -0.221329 0.246752 0.302873 0.231698 0.217735 0.241656 0.234679 0.274852 0.232625 0.240767 0.242678 0.340404 0.00000 -4.51441059e-01 -1.40046451e+00 3.58815153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1474 -3.5596 0.9120 3.8496 -76.3288 -110.0557 -98.4270 -3.6294 0.5716 1.4776 18.6084 -15.1185 -3.4899 -3.6294 0.5716 1.4776 -5.4977 -46.1294 -16.9813 -20.5005 -26.2924 -7.7018 -12.8627 7.1149 13.6157 -19.7159 -2417.6429 -1779.0941 -509.9442 -98.6455 -46.0176 -125.3977 -207.2867 -83.5572 -133.7513 -685.7921 -566.3261 -378.7980 -26.1520 -43.7272 -30.2172 0 -781.3219428 4.768E-9 1.008E-4 13.8348858,-11.2402544,-2.5946314,-2.6983999,0.4249935,1.098579 C01 [X(C13H11N1O3)] -0.4514411 -1.4004645 0.3588152 @ 0.000074571 0.000010434 -0.000080197 0.000016417 -0.000099132 -0.000004551 0.000102710 -0.000168807 0.000143702 -0.000260022 0.000445821 -0.000058865 0.000006918 0.000005231 -0.000040055 0.000049595 0.000114507 -0.000030265 -0.000057710 0.000065855 -0.000022341 0.000109857 -0.000548953 0.000082469 0.000002072 0.000103850 -0.000053817 0.000068844 0.000009206 0.000033483 0.000009554 -0.000010567 0.000084934 0.000128606 -0.000093770 -0.000030612 0.000067398 0.000027086 0.000043325 -0.000147082 0.000123319 -0.000067301 -0.000065893 -0.000034843 -0.000073376 -0.000041696 -0.000076243 -0.000016493 0.000031645 0.000039030 0.000009399 0.000045302 0.000004048 0.000035495 -0.000014264 -0.000001365 0.000032058 -0.000001726 -0.000023684 -0.000050078 -0.000043918 0.000021146 -0.000000852 -0.000022540 0.000048937 -0.000000874 0.000012614 0.000001934 0.000013467 0.000038849 0.000035443 0.000018961 -0.000010470 -0.000003515 -0.000007941 0.000004330 0.000001446 -0.000007301 0.000009741 0.000013956 0.000005283 -0.000113701 -0.000010367 0.000042343 218.1439999999999 AuxInfo=1/0/N:15,13,16,17,11,9,10,14,12,7,5,6,8,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28OO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s1s7;s9;s8;s11s13;s10;s14s16;s9;s10;s11;s12;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000258155 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:15,13,16,17,11,9,10,14,12,7,5,6,8,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28OO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s1s7;s9;s8;s11s13;s10;s14s16;s9;s10;s11;s12;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8238.inp" -scrdir="/scratch/" chk=000258155-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 000258155 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000666 0.000115 0.022583 0.007535 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.113217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.1668285941 192 452 192 60 60 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 28 28 28 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 0 218.1439999999999 AuxInfo=1/0/N:15,13,16,17,11,9,10,14,12,7,5,6,8,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28OO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s1s7;s9;s8;s11s13;s10;s14s16;s9;s10;s11;s12;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.097971 0.000000 5.659843 2.281695 0.000000 5.867615 1.294009 1.289327 0.000000 3.362935 4.164187 2.914500 3.032128 0.000000 3.605823 3.620453 2.932285 2.538151 1.497733 0.000000 2.495380 5.380166 3.698155 4.159039 1.427868 2.565732 0.000000 4.933277 2.378846 2.386532 1.486462 2.572127 1.424931 3.748395 0.000000 4.591781 4.013583 3.112186 3.176526 1.420465 2.507739 2.453387 3.141073 0.000000 3.139379 4.768738 4.285715 3.800847 2.529838 1.421287 3.185043 2.417653 3.611323 0.000000 3.345440 6.222361 4.434869 5.084253 2.452635 3.847117 1.418667 4.938725 2.803056 4.522346 0.000000 1.489732 6.155753 4.431958 4.873208 2.585470 3.053940 1.517726 4.234482 3.868554 3.176274 2.521294 0.000000 5.096938 5.110493 3.985830 4.339766 2.467210 3.817318 2.845171 4.507748 1.409143 4.831091 2.436279 4.361438 0.000000 5.717316 2.806600 3.535412 2.455316 3.871481 2.491432 4.989665 1.412361 4.448247 2.822178 6.258863 5.231823 5.843932 0.000000 4.587335 6.125487 4.574048 5.175904 2.850850 4.347171 2.469907 5.260337 2.441656 5.208342 1.410627 3.836400 1.413039 6.630522 0.000000 4.231459 5.004489 5.012020 4.274093 3.834221 2.472978 4.563615 2.793366 4.795602 1.411695 5.923400 4.387363 6.101020 2.436518 6.586252 0.000000 5.426407 4.200782 4.721230 3.757846 4.366251 2.874905 5.321046 2.434277 5.138752 2.453747 6.675875 5.295003 6.532518 1.408276 7.203098 1.414179 0.000000 5.407690 3.402662 3.176878 2.869981 2.177206 2.693910 3.445544 2.914290 1.096251 3.800088 3.899295 4.757058 2.168948 4.064610 3.431959 4.751424 4.860021 0.000000 2.299032 5.728697 4.995332 4.692445 2.715634 2.166513 2.953892 3.411397 3.839493 1.095268 4.183407 2.770707 4.844571 3.917440 4.991761 2.178318 3.445375 4.237009 0.000000 3.414096 7.191763 5.264709 6.015763 3.443239 4.733246 2.172522 5.856878 3.900698 5.260277 1.097844 2.693947 3.430809 7.140797 2.173223 6.643726 7.480131 4.996941 4.788944 0.000000 2.132684 6.871834 4.924396 5.580148 3.441558 4.060844 2.166909 5.135138 4.591726 4.268029 2.647239 1.108046 4.837766 6.164624 4.042033 5.431896 6.291641 5.557768 3.851394 2.396565 0.000000 2.052073 5.673605 4.060256 4.401595 2.769838 2.719509 2.186551 3.683141 4.164237 2.792184 3.408845 1.100341 4.917746 4.517011 4.619339 3.786596 4.559891 4.887432 2.682081 3.690957 1.794102 0.000000 6.154846 5.410108 4.585758 4.866615 3.454313 4.680062 3.940297 5.193657 2.172700 5.714575 3.433439 5.456527 1.095179 6.474831 2.181860 6.909440 7.238343 2.492228 5.778770 4.341594 5.911676 5.996195 0.000000 6.761404 2.491736 3.771925 2.617781 4.732346 3.465355 5.886722 2.165026 5.140381 3.915130 7.097452 6.177838 6.501627 1.093481 7.374199 3.440905 2.190139 4.623859 5.010371 7.996394 7.050359 5.424793 7.028710 0.000000 5.394816 7.040263 5.473340 6.151100 3.946041 5.442385 3.459345 6.330091 3.437170 6.279496 2.179372 4.700437 2.182397 7.707916 1.095260 7.664478 8.296341 4.339557 6.000824 2.505213 4.725617 5.555724 2.520955 8.424490 0.000000 4.414205 6.078314 6.077976 5.368221 4.697018 3.455391 5.255043 3.888288 5.689200 2.169499 6.586779 4.884958 6.931331 3.431394 7.326181 1.095070 2.180370 5.688883 2.498075 7.214963 5.898037 4.330498 7.752437 4.354553 8.377356 0.000000 6.329333 4.870154 5.644223 4.625270 5.459965 3.969419 6.398154 3.428489 6.196806 3.447844 7.761936 6.286441 7.596375 2.172737 8.293500 2.185568 1.094520 5.846239 4.352667 8.548555 7.262423 5.500539 8.266040 2.529340 9.385868 2.522167 0.000000 0.991344 7.676436 6.191043 6.458118 3.679914 4.213765 2.666065 5.601914 4.708941 3.836807 3.109066 2.031049 4.965569 6.478312 4.289771 5.001930 6.225976 5.598648 2.905518 3.022384 2.413296 2.879579 5.976995 7.528262 4.960106 5.158855 7.149178 0.000000 C13H11NO3 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 0 218.1439999999999 AuxInfo=1/0/N:15,13,16,17,11,9,10,14,12,7,5,6,8,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28OO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s1s7;s9;s8;s11s13;s10;s14s16;s9;s10;s11;s12;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6480701 0.4218275 0.2938037 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= 40293 LenC2= 7154 LenP2D= 24189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.60D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -780.934323204010 -780.947193629653 -0.012870425643 -778.588846782139 2.358346847514 -780.956310132733 -2.367463350593 -781.219540388419 -0.263230255686 -780.884732937502 0.334807450917 -781.213018662214 -0.328285724713 -781.274214262807 -0.061195600592 -781.318016538873 -0.043802276066 -781.321647874244 -0.003631335371 -781.321960470722 -0.000312596478 -781.321978032798 -0.000017562076 -781.321973852178 0.000004180619 -781.321973666465 0.000000185713 -781.321974024591 -0.000000358126 -781.321974011670 0.000000012922 -781.321974271763 -0.000000260093 -781.321974283284 -0.000000011521 -781.321974283703 -0.000000000419 -781.321974283722 -0.000000000019 -781.321974283718 0.000000000004 -781.321974284 21 7.776074325632e+02 -4.119633769311e+03 1.412537533870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255489. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 5.18D+02 1.02D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 6.15D+02 8.40D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 1.24D+00 9.58D-02. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 9.93D-04 2.72D-03. 68 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 2.00D-07 3.53D-05. 12 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 2.06D-11 3.65D-07. 3 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 2.86D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.025 16.491 172.800 -9.265 3.346 95.479 429.164 15.400 363.884 -51.502 10.989 187.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785.600S 2018-02-22T10:06:21.000+01:00 -18.80065 -18.79918 -18.77047 -14.20916 -9.97643 -9.95482 -9.95090 -9.93728 -9.93526 -9.93238 -9.93176 -9.92780 -9.92466 -9.91945 -9.91856 -9.91802 -9.91766 -1.10815 -0.95233 -0.93240 -0.82140 -0.79103 -0.73896 -0.72592 -0.70505 -0.67828 -0.64038 -0.62395 -0.58158 -0.56407 -0.54114 -0.53256 -0.49536 -0.47690 -0.46942 -0.45246 -0.45054 -0.44384 -0.42755 -0.42152 -0.41693 -0.40454 -0.39430 -0.38628 -0.37384 -0.35694 -0.35001 -0.34041 -0.33268 -0.32274 -0.31234 -0.29118 -0.27021 -0.26556 -0.26088 -0.24960 -0.23871 -0.23238 -0.23063 -0.22250 -0.13371 -0.07463 -0.05950 -0.05195 -0.03705 0.03828 0.05453 0.06918 0.08060 0.09111 0.10480 0.11161 0.11924 0.12455 0.12860 0.13068 0.13819 0.14493 0.15254 0.15853 0.17308 0.17832 0.18704 0.19947 0.20507 0.21789 0.22642 0.23229 0.24230 0.25334 0.25703 0.27018 0.27847 0.27850 0.29309 0.29992 0.31020 0.32035 0.32622 0.33281 0.34360 0.34618 0.35068 0.35930 0.36124 0.36449 0.37555 0.37775 0.39016 0.39358 0.39739 0.40049 0.41587 0.42278 0.43217 0.44526 0.44787 0.46431 0.47708 0.48306 0.49425 0.50572 0.52575 0.53653 0.56384 0.56955 0.59055 0.59663 0.60225 0.60828 0.61454 0.61625 0.62854 0.64088 0.65646 0.66511 0.68384 0.70997 0.72482 0.73021 0.74685 0.79006 0.80042 0.82266 0.83198 0.85223 0.86219 0.88984 0.91487 0.92166 0.93859 0.94659 0.95341 0.97375 0.98422 0.99848 1.00785 1.05322 1.09930 1.11005 1.12520 1.13672 1.17690 1.19810 1.21551 1.24207 1.26452 1.28643 1.31186 1.35401 1.46257 1.48584 1.59869 1.67347 1.72450 22.24989 22.42408 22.51589 22.55301 22.56621 22.58137 22.60339 22.64693 22.65910 22.67977 22.70006 22.76073 22.78098 31.33741 41.46445 41.47896 41.54198 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.444987 -0.203528 -0.184699 -0.001816 0.254227 0.217043 0.253500 0.198938 -0.357254 -0.345915 -0.360759 -0.528942 -0.229288 -0.363814 -0.243144 -0.245191 -0.221327 0.246783 0.302948 0.231727 0.217759 0.241757 0.234659 0.274879 0.232599 0.240760 0.242681 0.340400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.104586 -0.203528 -0.184699 -0.001816 0.254227 0.217043 0.253500 0.198938 -0.110471 -0.042967 -0.129032 -0.069425 0.005372 -0.088936 -0.010544 -0.004430 0.021354 0.00000 -7.03281107e-01 1.14942836e+00 -6.91293694e-01 2.08025006e+02 1.64905876e+01 1.72800357e+02 -9.26526020e+00 3.34581119e+00 9.54792733e+01 -6.4681 -0.0007 -0.0004 0.0001 7.6576 9.1142 37.6182 58.1271 73.9528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5398 58.1093 73.9527 93.7453 116.5190 136.2877 148.4781 191.9006 239.0130 272.1968 301.0234 320.2728 354.2362 385.4093 404.2529 413.5455 488.8822 512.8037 548.6996 570.7982 592.3035 617.1774 645.8707 672.6199 707.5539 742.0210 756.8369 770.3518 786.7613 790.5517 821.2339 884.3628 894.6889 909.5736 953.2628 959.4831 972.9638 994.1203 994.6929 1002.4800 1038.8646 1048.7641 1079.6867 1107.4683 1139.4025 1154.9641 1178.3965 1179.6259 1209.2647 1223.0876 1259.8937 1278.7212 1301.0579 1309.3350 1364.4771 1366.8012 1373.8479 1376.5838 1424.1545 1439.8752 1466.6490 1476.7266 1495.3502 1568.5511 1584.1817 1607.0611 1609.4579 2989.8562 3101.9773 3112.1889 3127.7746 3137.4427 3144.1651 3150.0754 3164.5481 3165.2705 3181.7596 3555.3985 6.8657 10.7715 5.2751 5.1457 4.4093 5.0514 4.9844 5.8979 4.2431 4.5445 5.2734 1.4663 3.4328 4.4452 3.6391 2.6285 4.2380 4.5248 4.2513 3.9952 4.5488 6.7437 7.0899 6.1772 5.6647 2.8317 3.8158 1.6450 1.5573 4.9142 4.0249 1.4442 1.4503 3.6492 1.7081 1.4118 1.3830 2.0211 2.4402 1.3688 3.2278 2.2439 2.5688 1.5504 1.8633 1.1830 1.0735 1.0751 2.5197 10.5123 1.9339 1.5640 1.2537 1.6710 7.4078 1.4822 3.4172 5.9467 2.3938 2.3913 2.2342 1.1233 2.8349 6.0293 6.9601 6.5817 6.2434 1.0687 1.0958 1.0885 1.0880 1.0880 1.0930 1.0916 1.0953 1.1006 1.0983 1.0664 0.0057 0.0214 0.0170 0.0266 0.0353 0.0553 0.0647 0.1280 0.1428 0.1984 0.2815 0.0886 0.2538 0.3890 0.3504 0.2649 0.5968 0.7011 0.7541 0.7669 0.9402 1.5135 1.7425 1.6466 1.6709 0.9186 1.2878 0.5752 0.5679 1.8095 1.5993 0.6655 0.6840 1.7788 0.9145 0.7657 0.7714 1.1768 1.4225 0.8105 2.0525 1.4541 1.7643 1.1204 1.4253 0.9297 0.8783 0.8814 2.1709 9.2654 1.8086 1.5067 1.2504 1.6878 8.1259 1.6314 3.8001 6.6395 2.8606 2.9210 2.8316 1.4433 3.7349 8.7401 10.2914 10.0150 9.5287 5.6289 6.2126 6.2120 6.2710 6.3102 6.3662 6.3822 6.4625 6.4967 6.5512 7.9421 1.1923 0.9222 2.5925 1.7759 4.8614 4.5668 0.8867 3.0743 2.7636 1.3735 2.8291 86.0241 38.2685 9.5955 3.4756 41.1657 1.0654 6.7482 9.4891 1.5989 12.9159 4.1359 9.6119 11.6631 7.7078 44.7942 5.4555 59.4836 48.1825 27.2749 6.7461 3.4745 10.2148 66.6238 0.1821 0.2945 6.0402 2.2570 2.9403 4.7909 1.0074 1.6905 4.2212 17.0002 2.8526 18.9620 0.4328 2.3628 9.1467 194.8832 1.1469 3.7153 14.6437 1.2866 126.5315 27.6900 24.2023 1.7594 9.7381 2.2871 38.0847 16.9982 1.7719 7.6765 1.2427 9.3286 0.6814 56.8888 11.3083 13.9885 2.2689 8.8877 19.9203 0.6234 18.4636 22.4778 8.8672 5.4927 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.06 0.27 0.07 0.07 0.33 -0.13 0.08 -0.01 -0.02 0.06 0.11 0.00 -0.01 -0.06 0.00 -0.01 -0.07 0.02 -0.06 0.02 -0.01 0.01 0.00 -0.03 0.05 -0.15 -0.01 -0.04 -0.15 0.01 -0.04 0.00 0.09 -0.14 0.14 -0.04 0.08 -0.17 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