Gaussian 09 GINC-KIMIK2063 CBGUSER 000149269 EM64L-G09RevD.01 30-Jul-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 190.13389999999993 0 1 AuxInfo=1/0/N:12,13,8,9,14,15,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16283.inp" -scrdir="/scratch/" chk=000149269.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 000149269 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 10 25 11 26 4 5 16 6 8 7 9 10 17 11 18 12 19 13 20 14 15 14 21 15 22 23 24 1.3608 0.9727 1.3611 0.9726 1.4104 1.4083 1.0163 1.3949 1.3951 1.396 1.3959 1.395 1.087 1.3949 1.0871 1.3949 1.087 1.3949 1.0871 1.3949 1.3949 1.3948 1.0861 1.3949 1.0862 1.0867 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 4 4 5 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 1 1 6 2 2 7 8 8 14 9 9 15 10 10 12 11 11 13 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 26 5 16 16 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 6 14 14 7 15 15 14 21 21 15 22 22 12 23 23 13 24 24 108.8978 108.895 132.6267 113.6478 113.7255 119.9868 120.0176 119.9956 120.0525 120.0989 119.8486 120.0099 121.2536 118.7226 120.078 121.1986 118.7099 119.9914 120.6855 119.323 120.0716 120.6348 119.2936 119.9975 120.0096 119.9928 120.0013 119.9954 120.0033 120.0114 119.9926 119.996 120.0093 119.9922 119.9985 119.9989 120.7177 119.2834 119.9892 120.7301 119.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 5 5 16 16 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 1 1 6 6 2 2 7 7 8 8 21 21 9 9 22 22 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 11 11 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 14 7 15 6 8 6 8 7 9 7 9 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 1 14 1 14 2 15 2 15 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 24 -179.9864 -0.0599 -179.9761 -0.0532 -30.0285 149.9596 149.9664 -30.0454 -29.9624 150.0463 150.0426 -29.9486 179.9834 -1.3871 -0.0048 178.6247 -179.9977 -0.0514 -0.0096 179.9368 179.987 -1.3681 -0.0218 178.6231 179.9975 -0.0699 0.0062 179.9388 179.9341 0.0077 1.2701 -178.6564 179.9453 0.0224 1.2669 -178.656 0.021 179.9936 -179.9261 0.0466 0.0086 179.9866 -179.9249 0.0532 -179.9227 0.0622 0.0038 179.9887 -179.9305 0.0553 -0.0075 179.9783 -0.0181 179.9968 -179.9907 0.0242 -0.008 -179.994 -179.986 0.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5757 LenP2D= 19586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.85D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01072 0.01567 0.01568 0.01973 0.02054 0.02129 0.02149 0.02152 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02160 0.02161 0.02165 0.02173 0.02203 0.02209 0.02383 0.02647 0.14878 0.15664 0.15984 0.15998 0.15999 0.16000 0.16000 0.16000 0.16006 0.16036 0.16752 0.19976 0.22000 0.22089 0.23326 0.23472 0.23501 0.24007 0.24791 0.24966 0.24998 0.33024 0.35138 0.35157 0.35159 0.35198 0.35204 0.35258 0.35290 0.36342 0.41052 0.42276 0.42354 0.42509 0.44060 0.44447 0.45134 0.45564 0.46390 0.46419 0.46474 0.46475 0.46482 0.46861 0.51415 0.52594 0.52756 0.52833 0.53079 RFO step: Lambda=-2.22481604D-07. 1 2 3 0.00156858 0.00000103 0.00000000 0.00000061 0.00000021 0.00000021 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 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 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 2.66122 1.86919 2.66121 1.86919 2.66936 2.66940 1.92970 2.68082 2.69747 2.68082 2.69746 2.66478 2.06266 2.66479 2.06266 2.65872 2.07203 2.65873 2.07203 2.67549 2.67549 2.67076 2.07018 2.67076 2.07018 2.07268 2.07268 1.92961 1.92961 2.27259 2.00531 2.00529 2.14608 2.05460 2.08140 2.14606 2.05460 2.08142 2.08526 2.12958 2.06749 2.08525 2.12958 2.06749 2.09673 2.08925 2.09711 2.09672 2.08926 2.09711 2.02330 2.13418 2.12562 2.02330 2.13418 2.12561 2.11405 2.08447 2.08459 2.11405 2.08448 2.08459 2.06315 2.11214 2.10790 2.06316 2.11213 2.10789 -3.12163 0.00600 -3.12160 0.00603 -0.38616 2.80648 2.75540 -0.33513 -0.38648 2.80619 2.75513 -0.33538 -3.10609 -0.00973 -0.01630 3.08006 3.09816 -0.05783 0.00567 3.13286 -3.10608 -0.00972 -0.01632 3.08005 3.09814 -0.05786 0.00567 3.13285 3.13932 0.01161 0.04134 -3.08636 3.13933 0.01163 0.04135 -3.08635 0.01021 3.13883 -3.11692 0.01170 0.01022 3.13883 -3.11690 0.01171 -3.12284 0.01907 0.00398 -3.13730 -3.12284 0.01907 0.00398 -3.13730 -0.01493 3.12635 3.13963 -0.00227 -0.01494 3.12634 3.13964 -0.00228 -0.00017 0.00001 -0.00017 0.00001 0.00002 0.00001 0.00001 0.00003 0.00006 0.00003 0.00007 0.00006 0.00000 0.00005 0.00000 0.00002 0.00001 0.00002 0.00001 0.00007 0.00007 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00006 0.00006 0.00005 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00032 -0.00005 -0.00032 -0.00005 -0.00010 -0.00012 0.00012 0.00001 0.00003 0.00002 0.00003 0.00015 0.00005 0.00014 0.00005 0.00006 0.00005 0.00005 0.00006 0.00004 0.00004 0.00012 -0.00002 0.00012 -0.00002 0.00009 0.00009 0.00026 0.00026 0.00044 -0.00023 -0.00021 0.00006 -0.00006 0.00001 0.00007 -0.00006 -0.00001 0.00013 0.00009 -0.00023 0.00014 0.00008 -0.00023 -0.00003 0.00008 -0.00004 -0.00003 0.00007 -0.00004 0.00013 0.00008 -0.00021 0.00013 0.00008 -0.00021 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00013 0.00011 -0.00024 0.00013 0.00011 -0.00024 0.00028 0.00035 0.00027 0.00035 0.00061 0.00044 0.00062 0.00045 0.00063 0.00046 0.00062 0.00046 -0.00016 -0.00036 0.00001 -0.00018 0.00036 0.00062 0.00020 0.00045 -0.00015 -0.00035 0.00002 -0.00018 0.00036 0.00061 0.00020 0.00044 -0.00007 -0.00015 0.00012 0.00004 -0.00007 -0.00015 0.00012 0.00004 -0.00029 -0.00009 -0.00054 -0.00035 -0.00029 -0.00009 -0.00054 -0.00034 -0.00002 -0.00006 0.00006 0.00002 -0.00002 -0.00006 0.00006 0.00002 0.00016 0.00020 -0.00004 0.00000 0.00016 0.00020 -0.00004 0.00000 -0.00021 0.00004 -0.00020 0.00004 0.00005 0.00005 -0.00005 0.00002 0.00014 0.00002 0.00014 0.00004 -0.00003 0.00004 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00008 0.00009 -0.00008 0.00005 -0.00008 0.00005 -0.00001 -0.00001 0.00022 0.00021 0.00011 -0.00006 -0.00005 0.00016 -0.00009 -0.00008 0.00016 -0.00009 -0.00008 0.00005 -0.00004 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00014 0.00017 -0.00003 -0.00015 0.00017 -0.00002 0.00005 0.00003 -0.00009 0.00005 0.00002 -0.00009 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00036 0.00044 0.00036 0.00043 0.00034 0.00054 0.00033 0.00053 0.00040 0.00059 0.00041 0.00060 -0.00004 -0.00002 -0.00023 -0.00022 -0.00034 -0.00019 -0.00016 0.00000 -0.00004 -0.00003 -0.00023 -0.00021 -0.00034 -0.00017 -0.00017 0.00000 0.00021 0.00013 0.00019 0.00011 0.00021 0.00013 0.00019 0.00011 0.00068 -0.00006 0.00052 -0.00022 0.00068 -0.00005 0.00052 -0.00022 0.00029 0.00009 0.00037 0.00017 0.00029 0.00009 0.00037 0.00017 -0.00077 -0.00058 -0.00004 0.00016 -0.00077 -0.00058 -0.00004 0.00016 -0.00053 -0.00001 -0.00053 -0.00001 -0.00004 -0.00007 0.00007 0.00003 0.00017 0.00003 0.00017 0.00019 0.00001 0.00018 0.00002 0.00002 0.00003 0.00001 0.00004 0.00012 0.00013 0.00005 0.00003 0.00005 0.00003 0.00008 0.00008 0.00047 0.00047 0.00055 -0.00029 -0.00026 0.00022 -0.00015 -0.00007 0.00023 -0.00014 -0.00008 0.00018 0.00004 -0.00023 0.00019 0.00004 -0.00023 -0.00003 0.00008 -0.00005 -0.00002 0.00007 -0.00005 -0.00001 0.00025 -0.00024 -0.00001 0.00025 -0.00024 0.00003 0.00006 -0.00010 0.00003 0.00006 -0.00009 0.00012 0.00013 -0.00024 0.00011 0.00013 -0.00024 0.00064 0.00079 0.00063 0.00078 0.00095 0.00098 0.00095 0.00097 0.00104 0.00105 0.00104 0.00105 -0.00019 -0.00037 -0.00022 -0.00040 0.00002 0.00043 0.00004 0.00044 -0.00020 -0.00038 -0.00022 -0.00039 0.00002 0.00043 0.00003 0.00044 0.00014 -0.00002 0.00031 0.00015 0.00014 -0.00001 0.00030 0.00015 0.00039 -0.00015 -0.00002 -0.00056 0.00039 -0.00015 -0.00002 -0.00056 0.00026 0.00003 0.00043 0.00020 0.00027 0.00003 0.00043 0.00019 -0.00061 -0.00038 -0.00008 0.00016 -0.00061 -0.00038 -0.00007 0.00016 2.66069 1.86919 2.66068 1.86918 2.66932 2.66933 1.92977 2.68085 2.69763 2.68085 2.69763 2.66496 2.06267 2.66496 2.06268 2.65874 2.07207 2.65874 2.07207 2.67561 2.67561 2.67081 2.07021 2.67081 2.07021 2.07276 2.07276 1.93008 1.93008 2.27314 2.00502 2.00502 2.14630 2.05445 2.08133 2.14629 2.05446 2.08133 2.08544 2.12963 2.06726 2.08544 2.12962 2.06726 2.09670 2.08933 2.09706 2.09670 2.08933 2.09706 2.02329 2.13443 2.12538 2.02329 2.13444 2.12537 2.11408 2.08453 2.08450 2.11408 2.08453 2.08450 2.06327 2.11226 2.10766 2.06327 2.11226 2.10765 -3.12099 0.00679 -3.12097 0.00680 -0.38521 2.80746 2.75635 -0.33416 -0.38545 2.80724 2.75617 -0.33433 -3.10628 -0.01010 -0.01652 3.07966 3.09818 -0.05740 0.00571 3.13331 -3.10628 -0.01009 -0.01653 3.07965 3.09817 -0.05743 0.00570 3.13329 3.13946 0.01160 0.04165 -3.08621 3.13947 0.01161 0.04166 -3.08620 0.01060 3.13868 -3.11694 0.01114 0.01061 3.13868 -3.11692 0.01116 -3.12258 0.01910 0.00441 -3.13710 -3.12258 0.01910 0.00440 -3.13710 -0.01554 3.12596 3.13956 -0.00212 -0.01555 3.12596 3.13956 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000030 0.004927 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.880352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 10 25 11 26 4 5 16 6 8 7 9 10 17 11 18 12 19 13 20 14 15 14 21 15 22 23 24 1.4083 0.9891 1.4083 0.9891 1.4126 1.4126 1.0212 1.4186 1.4274 1.4186 1.4274 1.4101 1.0915 1.4101 1.0915 1.4069 1.0965 1.4069 1.0965 1.4158 1.4158 1.4133 1.0955 1.4133 1.0955 1.0968 1.0968 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 11 4 4 5 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 1 1 6 2 2 7 8 8 14 9 9 15 10 10 12 11 11 13 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 26 5 16 16 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 6 14 14 7 15 15 14 21 21 15 22 22 12 23 23 13 24 24 110.5583 110.5588 130.2097 114.8958 114.8945 122.9612 117.72 119.2552 122.9601 117.7199 119.2563 119.4763 122.0162 118.4583 119.476 122.0162 118.4586 120.1338 119.7054 120.1556 120.1332 119.7058 120.1558 115.9265 122.2794 121.7891 115.9268 122.2797 121.7885 121.1261 119.4313 119.4385 121.1259 119.4317 119.4383 118.2097 121.0166 120.7736 118.2105 121.0163 120.7732 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 26 26 5 5 16 16 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 1 1 6 6 2 2 7 7 8 8 21 21 9 9 22 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 11 11 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 14 7 15 6 8 6 8 7 9 7 9 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 1 14 1 14 2 15 2 15 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 -178.8562 0.3438 -178.8546 0.3453 -22.1256 160.7997 157.8729 -19.2018 -22.1439 160.7827 157.8576 -19.2158 -177.9659 -0.5572 -0.9341 176.4746 177.5117 -3.3133 0.3248 179.4998 -177.9653 -0.5566 -0.9349 176.4738 177.5105 -3.3151 0.325 179.4994 179.8697 0.6654 2.3688 -176.8355 179.8703 0.6662 2.3694 -176.8347 0.5851 179.8419 -178.5862 0.6706 0.5854 179.8417 -178.5851 0.6711 -178.9256 1.0925 0.228 -179.7539 -178.9256 1.0928 0.2278 -179.7538 -0.8554 179.1265 179.8878 -0.1303 -0.8558 179.1258 179.888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:12,13,8,9,14,15,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457164 0.000000 4.815944 4.816013 0.000000 3.658479 5.374016 1.410433 0.000000 5.373265 3.660203 1.408347 2.581315 0.000000 2.386647 5.166684 2.429305 1.394859 3.120489 0.000000 5.166644 2.386775 2.429246 3.121504 1.395954 3.251900 0.000000 4.150835 6.522723 2.429848 1.395050 3.751855 2.416078 4.309438 0.000000 6.523490 4.150839 2.429755 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78956 -18.78932 -14.01609 -9.96089 -9.96066 -9.94531 -9.94522 -9.90387 -9.90367 -9.89437 -9.89412 -9.89240 -9.89221 -9.88944 -9.88925 -0.98940 -0.98913 -0.86848 -0.78472 -0.76450 -0.69179 -0.68096 -0.67655 -0.65055 -0.58028 -0.57416 -0.55372 -0.54711 -0.51380 -0.49481 -0.45104 -0.44802 -0.44693 -0.42414 -0.42152 -0.39337 -0.38443 -0.38171 -0.36541 -0.36330 -0.34124 -0.33924 -0.33118 -0.32649 -0.32085 -0.29636 -0.29513 -0.29246 -0.26210 -0.23015 -0.19620 -0.19505 -0.16601 -0.03824 -0.02222 -0.02077 0.00037 0.04098 0.04237 0.07359 0.09941 0.10024 0.11343 0.12434 0.13464 0.13566 0.15669 0.15784 0.16644 0.17476 0.18517 0.18769 0.21022 0.22565 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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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13223 0.85949 0.94714 0.88113 1.10233 1.11072 1.27292 0.28994 0.33396 0.48565 1.13223 0.85949 0.94712 0.88115 1.10230 1.11062 1.27303 0.28987 0.33407 0.48583 1.15901 0.83124 0.80811 0.75809 0.94815 0.97571 1.22468 0.11619 0.19716 0.51692 1.17437 0.81409 0.76909 0.27113 0.84069 0.91053 0.83957 -0.07930 -0.10079 0.03608 1.17437 0.81409 0.76902 0.27135 0.84140 0.91041 0.83916 -0.07886 -0.10019 0.03653 1.17421 0.81409 0.74347 0.52578 0.91854 0.90790 0.85270 0.17322 0.18198 0.24132 1.17421 0.81409 0.74341 0.52591 0.91843 0.90772 0.85252 0.17325 0.18197 0.24155 1.17426 0.81412 0.74374 0.53350 0.91258 0.91205 0.83923 0.11202 0.22814 0.22300 1.17426 0.81412 0.74372 0.53353 0.91243 0.91189 0.83910 0.11188 0.22814 0.22335 1.17439 0.81398 0.77941 0.26232 0.96511 0.78396 0.81489 -0.11929 0.03840 0.12975 1.17439 0.81398 0.77939 0.26225 0.96518 0.78389 0.81486 -0.11959 0.03829 0.12997 1.17439 0.81413 0.75791 0.49181 0.92509 0.89003 0.80456 0.06366 0.04935 0.20010 1.17439 0.81413 0.75789 0.49179 0.92507 0.89005 0.80450 0.06363 0.04933 0.20012 1.17425 0.81415 0.74196 0.52908 0.90913 0.90408 0.85602 0.14586 0.16379 0.23691 1.17425 0.81415 0.74194 0.52908 0.90912 0.90408 0.85606 0.14578 0.16374 0.23718 0.50195 0.20616 0.51270 0.20012 0.51271 0.20055 0.51894 0.24274 0.51896 0.24312 0.52031 0.25050 0.52026 0.25069 0.51869 0.26207 0.51873 0.26205 0.49338 0.15161 0.49346 0.15160 -0.0210 1.3304 0.0000 1.3306 -58.7552 -80.3399 -93.0181 0.0023 -3.8478 0.0038 18.6159 -2.9688 -15.6471 0.0023 -3.8478 0.0038 -0.2143 19.6164 0.0035 -0.0623 -63.8975 0.0341 -0.0367 6.1830 0.0017 -15.1835 -3105.2589 -859.6753 -331.4239 0.1379 3.6910 -0.0065 0.0247 13.2589 0.0322 -642.3962 -744.6285 -210.5677 -0.0072 -13.4003 -0.0449 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 0 190.13389999999993 AuxInfo=1/0/N:12,13,8,9,14,15,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.241552 0.000000 4.876624 4.876628 0.000000 3.698285 5.381779 1.412566 0.000000 5.381732 3.698280 1.412586 2.562638 0.000000 2.389177 5.045538 2.487648 1.418631 3.128725 0.000000 5.045534 2.389179 2.487650 3.128759 1.418628 3.164365 0.000000 4.216989 6.687273 2.430790 1.427438 3.777060 2.455472 4.445712 0.000000 6.687155 4.216997 2.430801 3.777016 1.427433 4.445627 2.455478 4.843719 0.000000 1.408255 6.120998 3.757690 2.443302 4.526881 1.410140 4.472759 2.810229 5.846396 0.000000 6.120949 1.408250 3.757699 4.526905 2.443298 4.472731 1.410144 5.846487 2.810241 5.740367 0.000000 3.738511 7.523011 3.724650 2.456314 4.995171 2.827122 5.450104 1.406934 6.152018 2.427686 6.857630 0.000000 7.522874 3.738515 3.724662 4.995139 2.456304 5.450014 2.827127 6.152042 1.406938 6.857538 2.427695 7.422438 0.000000 2.473314 7.296011 4.265061 2.854245 5.321900 2.469104 5.482893 2.456142 6.597946 1.415807 6.833639 1.413306 7.749525 0.000000 7.295893 2.473313 4.265062 5.321886 2.854226 5.482816 2.469099 6.597999 2.456141 6.833575 1.415806 7.749565 1.413306 7.873522 0.000000 5.698916 5.698871 1.021155 2.062173 2.062175 3.339436 3.339396 2.554635 2.554664 4.485139 4.485110 3.944783 3.944798 4.752357 4.752338 0.000000 2.564817 4.260007 2.778026 2.201310 2.916593 1.091513 2.648470 3.459877 4.172275 2.155642 3.775957 3.916979 4.960769 3.440461 4.818697 3.738311 0.000000 4.260108 2.564830 2.778015 2.916665 2.201307 2.648548 1.091512 4.172387 3.459879 3.776078 2.155650 4.960910 3.916984 4.818851 3.440461 3.738242 2.189288 0.000000 5.313280 7.195479 2.645446 2.188840 4.015441 3.448706 4.891783 1.096472 4.856677 3.906615 6.238155 2.175231 6.210286 3.447166 6.824450 2.351132 4.372734 4.783207 0.000000 7.195332 5.313285 2.645457 4.015370 2.188838 4.891679 3.448710 4.856633 1.096470 6.238029 3.906625 6.210209 2.175235 6.824348 3.447166 2.351205 4.783101 4.372733 4.683650 0.000000 4.637136 8.540530 4.595791 3.446090 5.924015 3.922604 6.450470 2.166628 7.007728 3.423005 7.859269 1.095492 8.317453 2.172429 8.714110 4.640284 5.012368 5.976096 2.496081 6.963193 0.000000 8.540363 4.637133 4.595810 5.923975 3.446086 6.450368 3.922609 7.007742 2.166636 7.859153 3.423009 8.317435 1.095492 8.714045 2.172426 4.640320 5.975949 5.012373 6.963267 2.496095 9.170758 0.000000 2.744600 8.174590 5.361786 3.951029 6.403548 3.463072 6.492501 3.450777 7.688501 2.192686 7.813948 2.187850 8.824203 1.096817 8.901148 5.828827 4.341212 5.758998 4.353503 7.913500 2.512940 9.795880 0.000000 8.174458 2.744597 5.361788 6.403534 3.951011 6.492420 3.463068 7.688560 3.450776 7.813878 2.192682 8.824249 2.187846 8.901148 1.096817 5.828809 5.758834 4.341214 7.913613 4.353502 9.795955 2.512929 9.910107 0.000000 0.989135 7.159644 5.693773 4.422342 6.302759 3.231375 5.996109 4.688026 7.617118 1.984911 7.085192 3.925020 8.491324 2.526279 8.275972 6.454408 3.537230 5.173893 5.770255 8.080491 4.654083 9.507106 2.375038 9.154559 0.000000 7.159622 0.989134 5.693782 6.302800 4.422340 5.996100 3.231381 7.617234 4.688039 7.085224 1.984912 8.491456 3.925030 8.276077 2.526288 6.454369 5.173784 3.537244 8.080643 5.770266 9.507270 4.654086 9.154678 2.375045 8.076916 0.000000 1.1738080 0.3178002 0.2619064 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5741 LenP2D= 19450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.60D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.930169642686 -668.021711078720 -0.091541436034 -668.184533701619 -0.162822622900 -668.188396535907 -0.003862834288 -668.197022537622 -0.008626001715 -668.198253675070 -0.001231137448 -668.198279686378 -0.000026011308 -668.198284788376 -0.000005101997 -668.198232044193 0.000052744183 -668.198232008186 0.000000036006 -668.198232241979 -0.000000233793 -668.198232299318 -0.000000057339 -668.198232301402 -0.000000002083 -668.198232301533 -0.000000000132 -668.198232301531 0.000000000002 -668.198232301529 0.000000000003 -668.198232302 16 6.658362724526e+02 -3.357933920519e+03 1.124360821609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.24505291e-03 5.23423163e-01 -1.13891777e-05 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010883018 -0.024631384 -0.016844140 -0.011082129 -0.024505429 0.016813533 -0.001068419 0.021308607 0.000049476 0.024475931 -0.006811893 -0.000369024 -0.022293486 -0.007909800 0.000400158 0.005269130 -0.017451573 -0.010207459 -0.005788111 -0.016837804 0.009966917 -0.007673756 0.017620060 0.008796013 0.007081951 0.017613465 -0.008651710 0.004706472 0.017665847 0.009704989 -0.004636194 0.017628174 -0.009693540 -0.002478093 0.003745655 -0.000160843 0.002419942 0.003662253 0.000244941 -0.016186099 0.003198575 0.006694633 0.016174946 0.003284681 -0.006732211 0.000023186 0.005718981 -0.000031711 0.003722242 -0.001741153 -0.001801227 -0.003664275 -0.001741593 0.001790143 0.003026196 0.004911585 0.003219828 -0.003007362 0.004913546 -0.003211674 -0.004321545 0.002899906 0.002878948 0.004256356 0.002875523 -0.002839237 -0.007257592 -0.004444680 0.000122293 0.007296484 -0.004476862 -0.000118718 -0.013443537 -0.008241065 -0.000717153 0.013564744 -0.008253620 0.000696774 0.024631384 0.010010364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.211382998433 -668.211410694872 -0.000027696439 -668.211408985776 0.000001709096 -668.211411351181 -0.000002365405 -668.211411372460 -0.000000021279 -668.211411386763 -0.000000014302 -668.211411387300 -0.000000000537 -668.211411387354 -0.000000000054 -668.211411387341 0.000000000013 -668.211411387 9 6.649157654080e+02 -3.334886758075e+03 1.113415012387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788472 -18.788467 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1.505005 1.535681 1.734976 2.008539 1.863459 1.489675 1.380146 1.171846 1.626593 1.651329 1.507884 1.414287 1.497441 1.586184 1.726380 1.469294 1.481113 1.326221 1.504354 1.443646 1.785003 1.772936 1.275624 1.228859 1.292744 1.525869 1.645212 2.108982 1.576003 1.482550 2.444452 1.535449 1.361560 1.219688 1.327780 1.253285 1.278413 1.490485 1.594982 1.295344 1.177148 1.282623 1.360980 1.582089 1.435520 1.607283 1.524270 1.370672 1.975354 1.607683 1.701014 1.759086 1.533347 1.890531 2.105743 1.977392 1.633142 1.808063 1.869494 2.131558 2.357658 1.849070 1.929693 1.892389 1.842817 1.862193 2.049824 2.101384 2.294958 2.118384 1.780574 1.921246 2.195292 2.619999 3.225386 2.548683 2.481009 2.280720 2.208482 2.178902 2.919356 2.635708 2.632969 2.485741 2.505677 2.555125 2.888008 2.997498 3.121553 2.735634 2.628949 2.850840 2.847068 2.982656 2.859208 2.697610 2.759239 2.829074 2.691715 2.933952 2.775988 2.952646 2.661923 3.054730 2.524206 2.544855 2.615081 2.643646 2.666003 2.736984 3.057781 2.891982 3.919635 5.079127 5.046478 57.409379 57.409244 57.405762 57.405606 57.407039 57.405930 57.393446 57.393675 57.397742 57.399039 57.381993 57.382610 80.069951 105.845580 105.845665 6.649157654080D+02 PT1080.500S 2017-07-30T21:06:40.000+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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.415510 -0.415722 -0.535261 0.524536 0.522716 -0.533202 -0.533064 -0.492662 -0.492428 0.357080 0.357399 -0.171029 -0.170912 -0.475245 -0.475379 0.291882 0.287177 0.286740 0.238315 0.237920 0.229196 0.229047 0.219243 0.219219 0.355007 0.354936 0.00000 -9.95324 -9.95324 -9.90960 -9.90960 -9.90151 -9.90150 -9.89972 -9.89971 -9.89597 -9.89597 -0.96591 -0.96589 -0.87164 -0.77696 -0.75856 -0.68883 -0.67895 -0.67281 -0.64758 -0.57748 -0.57151 -0.54722 -0.54238 -0.50599 -0.49220 -0.45202 -0.44369 -0.44278 -0.42196 -0.41399 -0.39059 -0.38720 -0.37871 -0.35947 -0.35257 -0.33976 -0.33793 -0.33404 -0.32850 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22.69795 22.77375 22.77682 31.54184 41.52251 41.52379 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78847 -18.78847 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0.23725 -0.50585 -0.57348 -0.67328 -1.01157 -1.08287 -0.25248 -0.07475 -0.19898 0.02665 -0.87658 0.05116 0.31032 0.17413 -0.61026 -0.10189 0.49661 0.05500 -0.09151 -0.14528 -0.53065 0.13514 -0.20011 -0.08327 -0.09659 -0.35811 -0.26090 0.06075 -0.06047 0.12574 0.24386 0.25498 -0.00754 -0.00556 0.03650 -0.03664 -0.01427 0.00109 -0.00266 0.00843 -0.04742 -0.04891 0.01292 0.01411 -0.00019 -0.00509 0.00483 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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13231 0.85943 0.94892 0.90035 1.09635 1.06658 1.28969 0.30481 0.32829 0.51342 1.13231 0.85943 0.94892 0.90035 1.09637 1.06656 1.28970 0.30483 0.32826 0.51343 1.15904 0.83122 0.81079 0.76681 0.95260 0.97496 1.20881 0.12243 0.19940 0.50062 1.17441 0.81413 0.76730 0.30425 0.83631 0.91614 0.81324 -0.08134 -0.16962 0.11043 1.17441 0.81413 0.76730 0.30427 0.83630 0.91614 0.81324 -0.08133 -0.16964 0.11043 1.17424 0.81411 0.74270 0.54817 0.91593 0.90683 0.83734 0.15603 0.15952 0.24921 1.17424 0.81411 0.74270 0.54817 0.91593 0.90683 0.83734 0.15605 0.15951 0.24921 1.17430 0.81416 0.74272 0.55228 0.90248 0.90872 0.82710 0.11380 0.20306 0.25051 1.17430 0.81416 0.74272 0.55228 0.90247 0.90873 0.82709 0.11379 0.20308 0.25050 1.17449 0.81398 0.77691 0.32496 0.95735 0.76011 0.80205 -0.10357 0.01052 0.16607 1.17449 0.81398 0.77691 0.32495 0.95734 0.76011 0.80206 -0.10356 0.01051 0.16607 1.17442 0.81416 0.75779 0.50381 0.92444 0.90041 0.77607 0.05116 0.03441 0.22220 1.17442 0.81416 0.75779 0.50382 0.92444 0.90042 0.77607 0.05118 0.03439 0.22221 1.17429 0.81421 0.74090 0.53879 0.90620 0.89776 0.83992 0.14182 0.12252 0.26224 1.17429 0.81421 0.74090 0.53879 0.90620 0.89777 0.83991 0.14182 0.12252 0.26223 0.49862 0.20124 0.51002 0.19981 0.51001 0.19980 0.51524 0.25925 0.51524 0.25924 0.51616 0.26118 0.51616 0.26118 0.51301 0.26647 0.51301 0.26647 0.48536 0.16123 0.48536 0.16123 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.440173 -0.440168 -0.526684 0.514738 0.514740 -0.504082 -0.504086 -0.489129 -0.489128 0.317141 0.317138 -0.158886 -0.158888 -0.438640 -0.438629 0.300140 0.290180 0.290184 0.225510 0.225523 0.222667 0.222669 0.220520 0.220520 0.353411 0.353413 0.00000 2.00032076e-04 6.52126699e-01 1.08602706e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 1.6575 0.0000 1.6575 -58.3849 -79.0637 -94.2869 -0.0009 -2.8995 0.0016 18.8603 -1.8186 -17.0417 -0.0009 -2.8995 0.0016 -0.0150 25.2308 -0.0148 0.0037 -63.7648 -0.0151 -0.0061 2.2165 -0.0016 -13.8945 -3168.1932 -961.9976 -230.7867 0.0363 24.6312 0.0526 -0.0086 57.8983 -0.0253 -638.3645 -773.6387 -216.2835 0.0051 -0.5035 0.0297 0 -668.2114114 8.188E-9 5.917E-5 14.0221598,-1.3520476,-12.6701122,-0.0006872,-2.1556814,0.0011784 C01 [X(C12H11N1O2)] 0.0002 0.6521267 0.0000109 @ 0.000033691 0.000182765 0.000073425 -0.000033774 0.000180931 -0.000072302 0.000008858 -0.000014788 -0.000000788 0.000061111 -0.000017572 -0.000014373 -0.000072558 -0.000013407 0.000017404 0.000011077 0.000014715 0.000008092 -0.000006922 0.000012962 -0.000009648 -0.000018694 0.000041668 0.000034200 0.000022617 0.000039799 -0.000033626 -0.000041296 -0.000260886 -0.000103323 0.000037611 -0.000257970 0.000102690 -0.000013007 0.000006418 -0.000043835 0.000011412 0.000006546 0.000044191 0.000001412 0.000050027 0.000038767 0.000000909 0.000049674 -0.000039165 -0.000001415 0.000012448 -0.000001326 -0.000000496 -0.000001894 -0.000010306 0.000000181 -0.000001868 0.000010357 -0.000004287 0.000010767 -0.000004331 0.000003850 0.000011291 0.000004157 -0.000017070 -0.000000561 0.000005942 0.000016734 -0.000000220 -0.000005989 -0.000024294 0.000001634 0.000005998 0.000024185 0.000001702 -0.000005887 -0.000007096 -0.000027184 -0.000024304 0.000007263 -0.000026995 0.000023981 190.13389999999993 AuxInfo=1/0/N:12,13,8,9,14,15,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000149269 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:12,13,8,9,14,15,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18388.inp" -scrdir="/scratch/" chk=000149269-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 000149269 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000260 0.000058 0.006062 0.002569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.768134e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.3445699500 172 404 172 53 53 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 26 26 26 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 0 190.13389999999993 AuxInfo=1/0/N:12,13,8,9,14,15,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.241552 0.000000 4.876623 4.876628 0.000000 3.698284 5.381779 1.412567 0.000000 5.381732 3.698280 1.412585 2.562638 0.000000 2.389176 5.045538 2.487648 1.418631 3.128726 0.000000 5.045534 2.389178 2.487650 3.128760 1.418629 3.164366 0.000000 4.216990 6.687273 2.430791 1.427439 3.777060 2.455472 4.445713 0.000000 6.687154 4.216997 2.430801 3.777015 1.427433 4.445628 2.455479 4.843719 0.000000 1.408255 6.120997 3.757690 2.443301 4.526881 1.410139 4.472760 2.810229 5.846395 0.000000 6.120948 1.408251 3.757698 4.526905 2.443298 4.472731 1.410142 5.846487 2.810241 5.740366 0.000000 3.738512 7.523011 3.724650 2.456313 4.995171 2.827121 5.450104 1.406934 6.152017 2.427686 6.857629 0.000000 7.522874 3.738514 3.724662 4.995139 2.456305 5.450015 2.827127 6.152043 1.406939 6.857538 2.427695 7.422438 0.000000 2.473314 7.296010 4.265061 2.854244 5.321900 2.469103 5.482893 2.456141 6.597945 1.415807 6.833638 1.413306 7.749525 0.000000 7.295893 2.473312 4.265062 5.321886 2.854227 5.482816 2.469099 6.598000 2.456142 6.833575 1.415806 7.749565 1.413306 7.873521 0.000000 5.698916 5.698871 1.021156 2.062173 2.062175 3.339437 3.339397 2.554635 2.554664 4.485139 4.485110 3.944783 3.944799 4.752356 4.752339 0.000000 2.564817 4.260007 2.778026 2.201310 2.916593 1.091513 2.648470 3.459878 4.172275 2.155643 3.775956 3.916979 4.960769 3.440461 4.818696 3.738312 0.000000 4.260108 2.564830 2.778015 2.916665 2.201308 2.648548 1.091512 4.172388 3.459880 3.776078 2.155649 4.960910 3.916984 4.818851 3.440461 3.738243 2.189287 0.000000 5.313280 7.195479 2.645446 2.188840 4.015441 3.448706 4.891784 1.096472 4.856677 3.906615 6.238155 2.175231 6.210286 3.447166 6.824450 2.351131 4.372734 4.783207 0.000000 7.195332 5.313285 2.645457 4.015371 2.188838 4.891680 3.448711 4.856634 1.096470 6.238029 3.906625 6.210209 2.175236 6.824347 3.447167 2.351205 4.783101 4.372733 4.683650 0.000000 4.637136 8.540530 4.595792 3.446091 5.924016 3.922604 6.450471 2.166628 7.007727 3.423006 7.859268 1.095492 8.317454 2.172429 8.714110 4.640284 5.012369 5.976097 2.496081 6.963194 0.000000 8.540363 4.637133 4.595809 5.923975 3.446086 6.450368 3.922609 7.007742 2.166636 7.859153 3.423009 8.317435 1.095491 8.714044 2.172426 4.640320 5.975948 5.012372 6.963266 2.496095 9.170758 0.000000 2.744601 8.174590 5.361787 3.951029 6.403548 3.463071 6.492502 3.450777 7.688501 2.192687 7.813947 2.187851 8.824204 1.096817 8.901148 5.828827 4.341213 5.758998 4.353503 7.913501 2.512940 9.795880 0.000000 8.174457 2.744596 5.361788 6.403534 3.951011 6.492420 3.463067 7.688560 3.450776 7.813878 2.192682 8.824248 2.187846 8.901147 1.096817 5.828810 5.758833 4.341213 7.913613 4.353502 9.795955 2.512929 9.910107 0.000000 0.989135 7.159645 5.693773 4.422342 6.302760 3.231375 5.996109 4.688027 7.617118 1.984911 7.085192 3.925021 8.491325 2.526280 8.275973 6.454408 3.537231 5.173894 5.770255 8.080492 4.654083 9.507106 2.375038 9.154559 0.000000 7.159622 0.989135 5.693782 6.302801 4.422341 5.996101 3.231381 7.617236 4.688040 7.085225 1.984913 8.491457 3.925031 8.276078 2.526289 6.454370 5.173784 3.537244 8.080644 5.770267 9.507272 4.654086 9.154679 2.375045 8.076917 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:12,13,8,9,14,15,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s8;s9;s10s12;s11s13;s3;s6;s7;s8;s9;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1738080 0.3178002 0.2619064 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= 6328 NPrTT= 32733 LenC2= 5741 LenP2D= 19450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.60D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.957861574408 -668.033406879701 -0.075545305293 -668.189854971388 -0.156448091687 -668.195912055581 -0.006057084193 -668.209378808610 -0.013466753028 -668.211271316678 -0.001892508069 -668.211315763593 -0.000044446914 -668.211322744113 -0.000006980520 -668.211417471069 -0.000094726956 -668.211417225115 0.000000245954 -668.211417685499 -0.000000460384 -668.211417723451 -0.000000037952 -668.211417728036 -0.000000004585 -668.211417728193 -0.000000000158 -668.211417728204 -0.000000000010 -668.211417728207 -0.000000000003 -668.211417728 16 6.649157293059e+02 -3.334886660115e+03 1.113414943131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 5.73D+02 1.77D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 7.89D+01 2.71D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 4.15D-01 6.30D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 1.54D-04 1.33D-03. 56 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 2.90D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 5.06D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 2.07D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.037 0.001 152.601 12.510 -0.001 70.165 424.528 0.001 333.904 30.589 -0.002 115.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.700S 2017-07-30T21:11:31.000+02:00 -18.78847 -18.78847 -14.02789 -9.96611 -9.96611 -9.95324 -9.95324 -9.90960 -9.90960 -9.90151 -9.90150 -9.89972 -9.89971 -9.89597 -9.89597 -0.96591 -0.96589 -0.87164 -0.77696 -0.75856 -0.68883 -0.67895 -0.67281 -0.64758 -0.57748 -0.57151 -0.54723 -0.54238 -0.50599 -0.49220 -0.45203 -0.44369 -0.44278 -0.42196 -0.41399 -0.39059 -0.38721 -0.37871 -0.35947 -0.35257 -0.33977 -0.33793 -0.33404 -0.32850 -0.32026 -0.29743 -0.29213 -0.28998 -0.26337 -0.22858 -0.19827 -0.19557 -0.16739 -0.04291 -0.02838 -0.02607 -0.00369 0.03438 0.03651 0.06382 0.09195 0.09350 0.10343 0.11252 0.12934 0.12979 0.14929 0.15033 0.15490 0.16904 0.17588 0.18311 0.19464 0.21643 0.22204 0.23282 0.23444 0.24262 0.27377 0.27683 0.27708 0.28415 0.29521 0.30521 0.31770 0.33100 0.33489 0.33642 0.34851 0.35582 0.36116 0.36230 0.37141 0.37608 0.38172 0.38180 0.39713 0.39797 0.40574 0.41089 0.41261 0.42316 0.42928 0.42934 0.45444 0.45508 0.47095 0.49114 0.49352 0.51784 0.52023 0.53539 0.53946 0.57529 0.60675 0.61797 0.62007 0.62380 0.63412 0.64549 0.65496 0.67619 0.70032 0.70448 0.71302 0.72033 0.72606 0.73117 0.81615 0.85565 0.88562 0.88866 0.90709 0.91134 0.94060 0.94236 0.96579 0.97390 0.98971 0.99966 1.00661 1.05329 1.05445 1.08722 1.10670 1.10771 1.15127 1.15458 1.22885 1.23585 1.30834 1.34401 1.45121 1.45615 1.51750 1.72293 1.72860 22.26267 22.31693 22.53351 22.53645 22.55987 22.56255 22.63658 22.64329 22.68857 22.69795 22.77375 22.77682 31.54184 41.52251 41.52379 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.440174 -0.440170 -0.526678 0.514740 0.514741 -0.504113 -0.504116 -0.489129 -0.489129 0.317166 0.317164 -0.158893 -0.158896 -0.438652 -0.438643 0.300137 0.290200 0.290205 0.225509 0.225521 0.222670 0.222673 0.220524 0.220525 0.353410 0.353411 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 O O N C C C C C C C C C C C C -0.086765 -0.086759 -0.226541 0.514740 0.514741 -0.213914 -0.213912 -0.263621 -0.263608 0.317166 0.317164 0.063777 0.063777 -0.218128 -0.218118 0.00000 1.63067048e-04 -6.52116751e-01 2.12910773e-05 2.42036604e+02 6.22825270e-04 1.52601038e+02 1.25102646e+01 -5.10495610e-04 7.01651634e+01 -0.3589 -0.0007 -0.0005 -0.0003 4.6788 13.0491 40.2078 50.2926 76.2643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2070 50.2823 76.2621 199.5478 204.4267 221.2603 230.2865 281.7811 300.3045 348.4056 348.9984 394.1425 425.8213 445.5980 456.0939 507.2690 519.2840 522.6576 574.6160 584.2763 605.8828 640.5464 677.8757 684.0172 723.4220 756.9627 767.7503 770.2467 836.2217 837.3035 855.8655 904.6479 945.8300 945.9503 955.5123 962.0587 981.6871 982.2588 1089.8456 1091.7316 1135.9171 1143.6110 1173.7219 1175.1589 1184.7122 1214.3888 1266.7281 1271.6426 1313.8088 1315.1792 1392.3916 1398.7692 1447.7828 1478.7487 1492.7494 1497.5093 1522.2666 1591.6998 1602.2197 1625.7880 1640.7553 3120.6550 3120.8045 3128.2796 3128.5450 3156.4397 3156.7381 3185.2491 3193.2134 3545.3204 3585.8114 3585.9141 5.4025 4.5436 6.2459 5.0824 4.4491 4.4458 4.6387 3.9815 5.8027 1.1202 1.1132 4.3056 3.4505 2.6358 3.1717 2.3844 7.3142 2.1040 6.1743 4.7222 4.3997 5.5043 1.8413 2.0242 3.6320 1.7410 1.9797 4.7521 1.4572 1.4926 1.6227 1.3920 1.3155 1.3152 3.5142 2.8451 5.1531 5.7992 1.6284 1.6443 1.4441 1.4762 1.0715 1.1128 1.5326 1.7490 1.4244 3.4243 1.2949 2.0331 3.9341 8.1731 2.7750 2.7033 3.1259 3.1861 2.1617 7.1381 3.8864 5.9956 6.4551 1.0860 1.0861 1.0917 1.0918 1.0991 1.0991 1.0923 1.0916 1.0753 1.0660 1.0660 0.0051 0.0068 0.0214 0.1192 0.1095 0.1282 0.1449 0.1863 0.3083 0.0801 0.0799 0.3941 0.3686 0.3084 0.3887 0.3615 1.1621 0.3386 1.2011 0.9498 0.9516 1.3306 0.4985 0.5580 1.1199 0.5877 0.6875 1.6611 0.6004 0.6165 0.7003 0.6712 0.6934 0.6934 1.8904 1.5515 2.9259 3.2966 1.1395 1.1547 1.0979 1.1375 0.8697 0.9055 1.2674 1.5197 1.3466 3.2625 1.3168 2.0720 4.4938 9.4217 3.4271 3.4828 4.1039 4.2097 2.9514 10.6551 5.8782 9.3371 10.2386 6.2313 6.2326 6.2947 6.2961 6.4518 6.4532 6.5294 6.5579 7.9630 8.0754 8.0761 0.2949 3.4738 0.5420 6.0060 0.2578 3.0550 0.6727 24.1962 3.0508 33.5449 242.5103 20.7386 0.1869 36.8118 0.2484 33.3384 2.5389 43.1439 5.1474 0.0217 13.2912 0.1557 76.5020 5.8012 17.4110 103.5541 2.7776 50.4497 3.5664 0.0001 61.1154 7.1436 0.0016 2.2972 101.6643 39.9009 23.3378 2.9464 18.3891 1.1394 115.3836 237.2121 12.9931 0.0012 65.3965 15.0800 16.8877 29.5205 31.7654 41.3542 18.6754 33.8178 33.5863 57.5736 0.1525 344.1491 196.6967 134.1759 108.2591 470.5202 70.2265 1.7401 2.6062 21.7615 27.2154 34.8711 12.9971 0.6132 0.0789 18.1430 26.4969 45.8876 8 8 7 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 0.23 -0.07 -0.06 -0.23 0.00 -0.06 0.00 0.01 -0.03 -0.03 -0.01 -0.03 0.03 0.03 -0.07 0.10 -0.03 -0.07 -0.10 0.01 0.05 -0.17 -0.01 0.05 0.17 0.06 -0.02 0.09 -0.06 -0.02 -0.09 0.03 0.10 -0.18 -0.03 0.10 0.18 0.06 0.07 -0.05 -0.06 0.07 0.05 0.00 -0.06 0.00 0.05 -0.14 0.19 -0.05 -0.14 -0.19 0.00 0.08 -0.27 0.00 0.08 0.27 0.03 0.17 -0.29 -0.03 0.17 0.29 0.07 0.10 -0.06 -0.07 0.10 0.06 0.08 -0.03 0.21 -0.08 -0.03 -0.21 -0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 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