Gaussian 09 GINC-KIMIK2125 CBGUSER 000050350 EM64L-G09RevD.01 16-May-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 166.11249999999995 0 1 AuxInfo=1/0/N:13,10,11,7,9,5,8,12,4,6,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s1s5;s6;s7;s9s10;s2s3;s12;s5;s5;s7;s8;s8;s9;s3;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23539.inp" -scrdir="/scratch/" chk=000050350.chk nprocshared=8 mem=31GB #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 000050350 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 8 23 12 6 12 20 5 6 7 8 14 15 9 10 16 17 18 11 19 11 21 22 13 24 25 26 1.4218 0.9724 1.2266 1.3973 1.4001 1.0149 1.4943 1.395 1.3949 1.5305 1.0961 1.0997 1.3949 1.395 1.0869 1.0953 1.0947 1.3948 1.0804 1.3948 1.086 1.0862 1.5082 1.0935 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 12 5 5 6 4 4 4 8 8 14 3 3 4 4 4 10 1 1 1 5 5 17 6 6 11 7 7 11 9 9 10 2 2 3 12 12 12 24 24 25 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 23 12 20 20 6 7 7 8 14 15 14 15 15 4 9 9 10 16 16 5 17 18 17 18 18 11 19 19 11 21 21 10 22 22 3 13 13 24 25 26 25 26 26 107.5285 128.0603 116.6615 115.2662 121.1662 118.8442 119.9896 112.8713 112.7021 108.9939 110.9144 108.286 102.4538 120.8589 119.1453 119.9958 120.0053 120.8501 119.1444 109.5955 108.4875 107.9954 111.6297 111.0877 107.9342 120.011 124.6627 115.3263 120.0019 120.0039 119.9942 119.9966 120.0869 119.9165 127.5085 120.7993 111.692 109.7297 109.8045 109.8787 108.991 109.5471 108.8694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 12 12 20 20 6 6 20 20 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 14 14 14 15 15 15 3 3 4 4 4 4 16 16 6 6 19 19 7 7 21 21 2 2 2 3 3 3 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 8 8 8 6 6 6 6 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 17 18 4 9 4 9 2 13 2 13 8 14 15 8 14 15 3 9 3 9 10 16 10 16 1 17 18 1 17 18 1 17 18 11 19 11 19 11 21 11 21 10 22 10 22 9 22 9 22 24 25 26 24 25 26 -60.4296 61.6831 178.426 179.993 -0.0088 -1.3377 178.6604 0.1915 -179.9945 -178.4935 1.3205 89.9934 -36.6221 -149.6529 -90.0057 143.3788 30.3481 0.0025 -179.9957 -179.9985 0.0034 179.9916 0.1568 -0.0075 -179.8423 178.4741 58.2588 -62.2675 -53.9641 -174.1794 65.2943 57.7159 -62.4994 176.9743 -179.9954 0.0162 0.0028 -179.9856 0.0054 -179.9522 179.843 -0.1146 -0.0049 179.9808 179.9846 -0.0297 0.0008 -179.985 179.9584 -0.0274 117.543 -2.2321 -121.95 -62.2852 177.9397 58.2218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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= 5460 NPrTT= 27807 LenC2= 5117 LenP2D= 17580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.14D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00340 0.00704 0.00853 0.01584 0.01631 0.01684 0.01702 0.02076 0.02146 0.02151 0.02155 0.02157 0.02158 0.02177 0.02627 0.03763 0.04307 0.05092 0.05417 0.06018 0.07130 0.07467 0.09453 0.12051 0.13090 0.14101 0.14541 0.15916 0.15998 0.16000 0.16001 0.16047 0.16199 0.16328 0.17068 0.21824 0.22228 0.22291 0.22560 0.23103 0.24062 0.24400 0.24845 0.25155 0.29603 0.31656 0.33263 0.33810 0.34154 0.34251 0.34322 0.34414 0.34432 0.35084 0.35173 0.35252 0.35704 0.36358 0.40613 0.42447 0.42513 0.43267 0.45165 0.45357 0.46446 0.46474 0.46544 0.49521 0.52943 0.60314 0.87234 RFO step: Lambda=-1.54996906D-07. 1 2 3 0.00191131 0.00000387 0.00000000 0.00000351 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 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 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 2.77790 1.87135 2.39035 2.69639 2.64605 1.93163 2.87855 2.70843 2.67267 2.93440 2.09709 2.09163 2.68487 2.66860 2.07345 2.09674 2.08406 2.66538 2.06196 2.66901 2.06945 2.07043 2.89175 2.09002 2.07729 2.08990 1.90889 2.25478 2.01876 2.00949 2.12593 2.08938 2.06722 1.96369 1.96411 1.90781 1.88292 1.89992 1.84047 2.06078 2.12594 2.09645 2.12444 2.06944 2.08929 1.95728 1.94760 1.82135 1.91620 1.93714 1.88119 2.09256 2.07582 2.11480 2.07878 2.09933 2.10507 2.10690 2.07863 2.09765 2.16601 2.13892 1.97825 1.94217 1.89416 1.94580 1.89768 1.88473 1.89836 -1.15596 1.00218 3.02896 -3.11064 0.03674 0.05060 -3.08521 0.01014 -3.13575 3.13218 -0.01371 1.36803 -0.76356 -2.80226 -1.73420 2.41740 0.37869 0.04878 -3.09849 -3.13169 0.00422 3.09924 -0.04549 -0.00431 3.13415 -2.96051 1.14704 -0.93095 -0.78364 -2.95926 1.24593 1.20527 -0.97036 -3.04835 3.13508 -0.00927 -0.00061 3.13822 0.00072 3.13964 -3.13770 0.00122 -0.00308 3.14042 3.14134 0.00166 0.00304 -3.14048 -3.13586 0.00380 2.06139 -0.02601 -2.11646 -1.07598 3.11980 1.02935 -0.00007 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00005 0.00000 -0.00004 0.00000 -0.00002 -0.00003 -0.00006 0.00000 -0.00004 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00002 0.00006 -0.00003 -0.00003 -0.00006 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00005 0.00004 -0.00005 -0.00001 0.00016 0.00003 0.00005 0.00008 0.00001 -0.00001 0.00010 0.00010 0.00001 0.00006 0.00003 0.00009 0.00008 0.00009 0.00001 0.00007 0.00004 0.00003 0.00018 0.00005 0.00006 0.00004 0.00014 0.00004 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00014 -0.00009 -0.00001 -0.00005 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00015 -0.00004 -0.00009 0.00007 -0.00002 0.00000 0.00010 -0.00010 -0.00005 0.00001 0.00004 0.00003 -0.00004 0.00001 0.00002 0.00015 -0.00017 0.00005 -0.00005 -0.00006 0.00001 0.00003 0.00002 -0.00103 -0.00108 -0.00106 0.00086 0.00113 0.00059 0.00085 -0.00004 -0.00035 0.00023 -0.00008 0.00061 0.00063 0.00071 0.00049 0.00051 0.00059 0.00002 -0.00024 0.00014 -0.00012 0.00016 0.00021 0.00004 0.00009 -0.00044 -0.00053 -0.00048 -0.00048 -0.00058 -0.00053 -0.00052 -0.00061 -0.00056 -0.00018 -0.00034 0.00009 -0.00007 0.00006 -0.00009 0.00002 -0.00014 0.00002 0.00004 0.00018 0.00020 -0.00009 -0.00011 0.00006 0.00004 0.00028 0.00027 0.00032 0.00059 0.00057 0.00062 -0.00013 -0.00004 0.00002 -0.00002 -0.00007 -0.00004 -0.00004 0.00004 -0.00001 0.00010 -0.00011 -0.00018 -0.00001 -0.00007 0.00001 -0.00005 -0.00010 -0.00013 0.00001 -0.00011 -0.00007 -0.00001 -0.00015 -0.00009 -0.00005 -0.00007 -0.00040 -0.00007 -0.00005 0.00013 0.00016 -0.00006 -0.00011 -0.00031 0.00019 0.00000 0.00012 -0.00007 0.00008 -0.00010 0.00010 0.00000 0.00009 -0.00011 0.00002 0.00001 0.00009 -0.00030 0.00024 -0.00005 -0.00001 0.00004 -0.00040 0.00036 -0.00001 0.00001 0.00001 0.00000 -0.00009 0.00008 -0.00012 0.00000 0.00011 0.00004 0.00007 -0.00027 0.00009 0.00012 -0.00005 -0.00239 -0.00201 -0.00214 0.00151 0.00165 0.00120 0.00134 -0.00069 -0.00044 -0.00039 -0.00013 0.00053 0.00046 0.00025 0.00083 0.00075 0.00054 0.00043 0.00029 0.00014 0.00001 -0.00038 -0.00044 -0.00010 -0.00016 0.00009 -0.00021 -0.00032 0.00021 -0.00009 -0.00020 0.00033 0.00003 -0.00007 -0.00004 -0.00006 0.00011 0.00009 0.00008 0.00031 0.00014 0.00037 -0.00013 0.00006 -0.00011 0.00009 0.00004 -0.00016 -0.00019 -0.00039 0.00270 0.00251 0.00269 0.00245 0.00226 0.00244 -0.00018 0.00000 -0.00003 -0.00003 0.00010 0.00000 0.00001 0.00013 0.00000 0.00009 -0.00001 -0.00007 0.00000 -0.00001 0.00004 0.00004 -0.00002 -0.00004 0.00002 -0.00005 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00025 -0.00003 -0.00004 0.00008 0.00018 -0.00010 -0.00009 -0.00016 0.00010 -0.00001 0.00008 -0.00006 0.00007 -0.00013 0.00015 -0.00002 0.00011 -0.00016 0.00005 -0.00005 0.00025 -0.00035 0.00014 0.00001 -0.00004 0.00003 -0.00030 0.00026 -0.00006 0.00002 0.00005 0.00003 -0.00013 0.00010 -0.00010 0.00016 -0.00005 0.00010 0.00002 -0.00034 0.00010 0.00015 -0.00002 -0.00342 -0.00308 -0.00320 0.00237 0.00278 0.00179 0.00220 -0.00074 -0.00079 -0.00016 -0.00021 0.00114 0.00109 0.00095 0.00132 0.00126 0.00113 0.00045 0.00006 0.00028 -0.00011 -0.00022 -0.00023 -0.00006 -0.00007 -0.00035 -0.00074 -0.00080 -0.00028 -0.00067 -0.00073 -0.00019 -0.00058 -0.00064 -0.00022 -0.00040 0.00020 0.00002 0.00014 0.00022 0.00015 0.00023 -0.00011 0.00010 0.00007 0.00029 -0.00005 -0.00027 -0.00013 -0.00035 0.00298 0.00279 0.00301 0.00303 0.00284 0.00306 2.77772 1.87135 2.39032 2.69636 2.64614 1.93163 2.87855 2.70855 2.67266 2.93450 2.09708 2.09155 2.68487 2.66860 2.07350 2.09678 2.08404 2.66534 2.06199 2.66896 2.06942 2.07045 2.89178 2.08998 2.07729 2.08988 1.90864 2.25475 2.01872 2.00957 2.12611 2.08928 2.06713 1.96353 1.96421 1.90780 1.88300 1.89986 1.84054 2.06065 2.12609 2.09643 2.12455 2.06929 2.08934 1.95723 1.94785 1.82101 1.91635 1.93715 1.88115 2.09260 2.07552 2.11507 2.07872 2.09934 2.10512 2.10693 2.07850 2.09775 2.16591 2.13908 1.97819 1.94227 1.89418 1.94546 1.89778 1.88488 1.89833 -1.15939 0.99910 3.02576 -3.10827 0.03951 0.05239 -3.08302 0.00940 -3.13653 3.13202 -0.01392 1.36917 -0.76247 -2.80131 -1.73288 2.41866 0.37982 0.04924 -3.09843 -3.13141 0.00411 3.09902 -0.04572 -0.00436 3.13408 -2.96086 1.14630 -0.93175 -0.78391 -2.95993 1.24520 1.20508 -0.97094 -3.04899 3.13487 -0.00967 -0.00041 3.13823 0.00086 3.13986 -3.13754 0.00145 -0.00320 3.14053 3.14141 0.00195 0.00299 -3.14076 -3.13600 0.00344 2.06437 -0.02323 -2.11345 -1.07295 3.12263 1.03241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000022 0.008947 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.203638e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 8 23 12 6 12 20 5 6 7 8 14 15 9 10 16 17 18 11 19 11 21 22 13 24 25 26 1.47 0.9903 1.2649 1.4269 1.4002 1.0222 1.5233 1.4332 1.4143 1.5528 1.1097 1.1068 1.4208 1.4122 1.0972 1.1095 1.1028 1.4105 1.0911 1.4124 1.0951 1.0956 1.5302 1.106 1.0993 1.1059 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 6 6 12 5 5 6 4 4 4 8 8 14 3 3 4 4 4 10 1 1 1 5 5 17 6 6 11 7 7 11 9 9 10 2 2 3 12 12 12 24 24 25 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 23 12 20 20 6 7 7 8 14 15 14 15 15 4 9 9 10 16 16 5 17 18 17 18 18 11 19 19 11 21 21 10 22 22 3 13 13 24 25 26 25 26 26 109.3714 129.1896 115.6666 115.1352 121.807 119.7125 118.4432 112.511 112.5351 109.3094 107.8836 108.8572 105.4513 118.0739 121.8076 120.1177 121.7216 118.5705 119.7077 112.1439 111.5893 104.3559 109.7904 110.9898 107.7842 119.895 118.9355 121.1693 119.1055 120.2826 120.6118 120.7164 119.097 120.1866 124.1032 122.5511 113.3452 111.2781 108.5274 111.4862 108.7292 107.9871 108.7678 -DE/DX = -0.0001|-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|-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|-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 23 23 23 12 12 20 20 6 6 20 20 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 14 14 14 15 15 15 3 3 4 4 4 4 16 16 6 6 19 19 7 7 21 21 2 2 2 3 3 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 8 8 8 6 6 6 6 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 5 17 18 4 9 4 9 2 13 2 13 8 14 15 8 14 15 3 9 3 9 10 16 10 16 1 17 18 1 17 18 1 17 18 11 19 11 19 11 21 11 21 10 22 10 22 9 22 9 22 24 25 26 24 25 -66.2317 57.421 173.5466 -178.2265 2.1048 2.8989 -176.7698 0.581 -179.665 179.4606 -0.7854 78.3823 -43.7486 -160.5578 -99.3623 138.5068 21.6976 2.7951 -177.5304 -179.4327 0.2418 177.5734 -2.6063 -0.2468 179.5735 -169.625 65.7208 -53.3394 -44.8991 -169.5532 71.3865 69.0567 -55.5975 -174.6577 179.6269 -0.5313 -0.0351 179.8066 0.0414 179.8879 -179.7769 0.0696 -0.1765 179.933 179.9853 0.0948 0.1743 -179.9364 -179.6717 0.2176 118.1091 -1.4905 -121.2643 -61.6492 178.7512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,10,11,7,9,5,8,12,4,6,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s1s5;s6;s7;s9s10;s2s3;s12;s5;s5;s7;s8;s8;s9;s3;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.816855 0.000000 4.540071 2.357136 0.000000 3.751656 4.392600 2.428587 0.000000 2.413169 5.195198 2.886128 1.494291 0.000000 4.601224 3.011010 1.397266 1.395020 2.517261 0.000000 4.544836 5.342449 3.699576 1.394920 2.487946 2.416032 0.000000 1.421809 5.768428 3.539519 2.520491 1.530450 3.363786 3.333282 0.000000 5.903036 2.843830 2.407637 2.416120 3.794228 1.394935 2.789638 4.586232 0.000000 5.859225 5.249909 4.186956 2.416162 3.774915 2.789796 1.394950 4.563940 2.415803 0.000000 6.436265 4.163470 3.685863 2.789968 4.284059 2.416082 2.416031 5.078473 1.394762 1.394816 0.000000 5.739426 1.226633 1.400053 3.761062 4.275137 2.514858 4.929040 4.811627 2.942041 5.159971 4.336523 0.000000 5.878274 2.382000 2.407456 4.803974 4.904984 3.768840 6.105957 5.261157 4.420083 6.527940 5.808711 1.508223 0.000000 2.642354 4.952015 2.628924 2.167634 1.096112 2.734165 3.347870 2.177479 4.094087 4.527076 4.824006 3.906748 4.289745 0.000000 2.631335 6.144052 3.874719 2.124146 1.099728 3.357804 2.599577 2.146589 4.503524 3.970609 4.746341 5.259616 5.884446 1.711949 0.000000 4.412500 6.385879 4.588292 2.163834 2.699462 3.406729 1.086925 3.398316 3.876474 2.145721 3.395174 5.889472 6.967146 3.656178 2.404355 0.000000 2.051552 6.355082 4.256387 2.789686 2.185808 3.784907 3.157742 1.095302 4.801626 4.324585 5.024359 5.529296 6.138308 3.093074 2.517953 3.024967 0.000000 2.044904 5.153663 3.106954 2.811683 2.178592 3.209045 3.806507 1.094707 4.390140 4.844033 5.084929 4.199939 4.562652 2.565039 3.068182 4.115068 1.771016 0.000000 6.725480 2.159639 2.710275 3.423945 4.708731 2.197114 3.867429 5.437119 1.080375 3.361005 2.098039 2.691465 4.191598 4.863199 5.484728 4.953749 5.716251 5.085090 0.000000 3.770881 3.198709 1.014915 2.584714 2.465916 2.062781 3.972196 3.002127 3.305699 4.738179 4.474926 2.050165 2.439268 1.966478 3.466834 4.689091 3.901248 2.595066 3.714874 0.000000 6.607637 6.242600 5.272940 3.400304 4.641111 3.875792 2.154150 5.361043 3.399912 1.085996 2.153926 6.223890 7.608035 5.456428 4.660928 2.467375 4.961085 5.726841 4.245393 5.808827 0.000000 7.502191 4.560089 4.560326 3.876166 5.370226 3.400970 3.399799 6.129263 2.155031 2.153267 1.086198 4.984154 6.489839 5.891926 5.809414 4.288999 6.020690 6.087456 2.401724 5.425685 2.479447 0.000000 0.972361 7.443114 5.109837 3.945940 2.565698 4.997442 4.525979 1.949306 6.268134 5.899190 6.648519 6.388373 6.608241 2.880825 2.356038 4.182915 2.297128 2.843939 7.170735 4.381761 6.544769 7.717307 0.000000 5.379405 3.074087 2.691047 4.909366 4.825789 4.032747 6.240370 4.860552 4.823539 6.778193 6.172998 2.141048 1.093530 4.282177 5.852970 7.028873 5.731371 4.029220 4.709801 2.477096 7.855294 6.912507 6.203973 0.000000 6.948161 2.507271 3.341888 5.769750 5.974483 4.623826 7.018348 6.323479 5.043810 7.301734 6.434798 2.142040 1.093590 5.366484 6.951961 7.929977 7.170157 5.578072 4.598540 3.512268 8.363965 6.985368 7.694182 1.780469 0.000000 5.743584 3.099380 2.662611 4.872208 4.773317 4.008518 6.207956 5.301072 4.816687 6.757923 6.164436 2.143087 1.093736 3.963338 5.636305 6.991421 6.273416 4.771741 4.716861 2.441743 7.835999 6.912193 6.386470 1.786731 1.779287 0.000000 0.8493427 0.6448512 0.3800085 -9.94931 -9.91463 -9.91225 -9.90335 -9.90025 -9.89759 -9.89646 -9.89055 -0.97552 -0.95526 -0.87906 -0.78739 -0.72785 -0.70355 -0.66476 -0.65503 -0.59198 -0.58315 -0.54677 -0.52166 -0.49257 -0.46780 -0.44484 -0.43268 -0.42230 -0.41860 -0.40127 -0.39505 -0.38506 -0.37062 -0.36528 -0.35505 -0.35364 -0.33736 -0.32270 -0.31217 -0.30777 -0.28371 -0.27637 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76553 -18.74326 -14.04161 -10.00916 -9.95146 -9.94931 -9.91463 -9.91225 -9.90335 -9.90025 -9.89759 -9.89646 -9.89055 -0.97552 -0.95526 -0.87906 -0.78739 -0.72785 -0.70355 -0.66476 -0.65503 -0.59198 -0.58315 -0.54677 -0.52166 -0.49257 -0.46780 -0.44484 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AuxInfo=1/0/N:13,10,11,7,9,5,8,12,4,6,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s1s5;s6;s7;s9s10;s2s3;s12;s5;s5;s7;s8;s8;s9;s3;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.521541 0.000000 4.326502 2.355167 0.000000 3.852292 4.422392 2.452542 0.000000 2.508581 5.219331 2.908471 1.523261 0.000000 4.582061 3.011662 1.426869 1.433239 2.583766 0.000000 4.796767 5.389133 3.739252 1.414314 2.540910 2.446502 0.000000 1.470003 5.574200 3.389130 2.557885 1.552819 3.330582 3.476419 0.000000 5.923053 2.909426 2.488281 2.473117 3.880922 1.420770 2.819813 4.587043 0.000000 6.088778 5.343719 4.266565 2.468757 3.853233 2.840070 1.412165 4.693934 2.453425 0.000000 6.555278 4.261618 3.768458 2.842977 4.365299 2.450622 2.435029 5.137973 1.410458 1.412380 0.000000 5.405423 1.264921 1.400228 3.799693 4.287701 2.553732 4.992791 4.602551 3.063225 5.280347 4.471049 0.000000 5.449060 2.454513 2.449586 4.858887 4.920629 3.842179 6.185037 5.035612 4.564683 6.664522 5.962708 1.530249 0.000000 2.631214 5.032936 2.702536 2.201711 1.109733 2.835822 3.386132 2.168201 4.215562 4.604633 4.923910 3.966963 4.350287 0.000000 2.829487 6.236732 3.951684 2.158807 1.106842 3.459542 2.631550 2.178845 4.620440 4.036181 4.839274 5.338311 5.962400 1.763829 0.000000 4.753413 6.429326 4.614630 2.165287 2.718400 3.437826 1.097225 3.590758 3.917025 2.175744 3.430485 5.937722 7.021557 3.644497 2.364795 0.000000 2.142962 6.202175 4.152578 2.858422 2.192952 3.789282 3.355066 1.109546 4.842278 4.509807 5.131931 5.369982 5.954617 3.086028 2.485607 3.288883 0.000000 2.044769 4.815687 2.849264 2.777842 2.203258 3.061292 3.862254 1.102836 4.262521 4.871746 5.023849 3.866561 4.259337 2.592153 3.101731 4.236498 1.787407 0.000000 6.623131 2.169613 2.713031 3.454574 4.751043 2.170092 3.910863 5.353856 1.091145 3.447479 2.184738 2.746496 4.268604 4.936312 5.578313 5.008056 5.687149 4.855965 0.000000 3.517593 3.218971 1.022174 2.567741 2.438111 2.084287 3.974246 2.838012 3.374046 4.783463 4.533733 2.054596 2.487514 1.980281 3.484100 4.667582 3.783104 2.399032 3.719302 0.000000 6.896015 6.356081 5.361578 3.456928 4.720550 3.935165 2.180168 5.526729 3.447164 1.095107 2.183873 6.359056 7.756575 5.527831 4.715120 2.508158 5.190482 5.794506 4.356825 5.859089 0.000000 7.623403 4.676197 4.650632 3.938576 5.460837 3.438292 3.432166 6.193374 2.166273 2.179763 1.095624 5.136079 6.662458 6.002042 5.914485 4.341582 6.136559 6.023417 2.508103 5.496300 2.520934 0.000000 0.990276 7.320666 5.045670 4.182585 2.746037 5.135633 4.928726 2.026634 6.460045 6.293436 6.942276 6.213467 6.307603 2.936816 2.661949 4.667724 2.401840 2.879345 7.252131 4.242064 6.998729 8.021562 0.000000 4.863270 3.171430 2.763894 4.977893 4.823856 4.139231 6.337326 4.605582 5.008024 6.941409 6.362176 2.189345 1.105989 4.324588 5.879944 7.092646 5.510781 3.737079 4.832129 2.560561 8.029402 7.124405 5.785250 0.000000 6.501331 2.560396 3.368197 5.818556 5.991807 4.677303 7.090351 6.085739 5.166163 7.429268 6.575830 2.149196 1.099254 5.435787 7.038492 7.982417 6.967221 5.251765 4.656666 3.557115 8.506682 7.146488 7.379025 1.792296 0.000000 5.399885 3.190251 2.747571 4.967692 4.845080 4.122914 6.322351 5.155875 4.984465 6.920513 6.338145 2.191909 1.105926 4.066147 5.789195 7.079246 6.171086 4.566211 4.806427 2.520593 8.006750 7.097790 6.165572 1.789330 1.792677 0.000000 0.7671306 0.6892021 0.3781670 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= 153 153 153 153 153 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 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= 5460 NPrTT= 27807 LenC2= 5121 LenP2D= 17517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.53D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.990602818173 -592.969834693950 0.020768124223 -593.194956567856 -0.225121873906 -593.226606208021 -0.031649640165 -593.291360884240 -0.064754676219 -593.294949584904 -0.003588700664 -593.295208982424 -0.000259397520 -593.295238343085 -0.000029360661 -593.295240203529 -0.000001860443 -593.295163180518 0.000077023010 -593.295163389110 -0.000000208592 -593.295163387232 0.000000001878 -593.295163476813 -0.000000089581 -593.295163486745 -0.000000009932 -593.295163487305 -0.000000000560 -593.295163487369 -0.000000000064 -593.295163487364 0.000000000005 -593.295163487 17 5.912980000026e+02 -2.930427881606e+03 9.726909267089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16960635e+00 -4.30627176e-01 -5.13560833e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001421106 -0.032475139 0.003534987 0.025903775 0.044660036 0.010989591 0.006795512 -0.008002558 0.000591556 -0.014477164 -0.009881095 -0.007900685 -0.005765814 0.003040309 -0.005205873 0.017335775 0.005402285 0.004167157 -0.002049344 0.006972609 0.001910897 0.006340509 0.009898392 0.001081271 0.008044215 0.025788435 0.005602243 -0.010589884 0.013177553 0.001588876 -0.001228309 0.004196060 0.000435013 -0.021010448 -0.037107992 -0.009269109 0.002242744 -0.005729054 -0.001221617 0.005849639 -0.008209847 0.000055807 -0.006810227 0.002124079 -0.001249389 -0.005837215 -0.003086851 -0.002126069 -0.001065662 0.012199539 0.005256023 0.003472389 -0.003893425 0.003362442 0.007845566 -0.009531810 -0.000577119 -0.001472543 -0.005165777 -0.001729130 -0.004189202 0.005495730 0.000220123 0.003513708 0.004913595 0.001216497 -0.013801971 -0.001229221 -0.009121216 -0.002191936 -0.007867757 0.003632556 0.003048221 0.000619498 0.000673879 -0.001323438 -0.006307595 -0.005918711 0.044660036 0.010795937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.309563473737 -593.309614781309 -0.000051307573 -593.309612946719 0.000001834591 -593.309615294861 -0.000002348142 -593.309615331496 -0.000000036635 -593.309615355971 -0.000000024475 -593.309615356841 -0.000000000870 -593.309615356929 -0.000000000088 -593.309615356953 -0.000000000025 -593.309615356958 -0.000000000005 -593.309615357 10 5.903850809904e+02 -2.910678500839e+03 9.634296745959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770784 -18.741750 -14.045386 -10.012043 -9.957103 -9.956992 -9.923694 -9.919703 -9.909564 -9.907117 -9.905607 -9.904384 -9.898973 -0.954686 -0.936544 -0.867515 -0.778329 -0.722290 -0.697087 -0.662474 -0.652640 -0.586502 -0.579355 -0.541536 -0.517772 -0.488367 -0.462720 -0.441450 -0.430807 -0.418191 -0.409640 -0.396934 -0.387881 -0.378886 -0.367758 -0.363635 -0.349970 -0.348701 -0.338420 -0.319643 -0.313089 -0.305996 -0.285772 -0.270944 -0.236189 -0.221288 -0.206622 -0.197314 -0.053826 -0.039444 -0.006476 0.022999 0.041498 0.086028 0.096261 0.099502 0.101032 0.113954 0.127684 0.134932 0.138391 0.139719 0.143711 0.155402 0.169930 0.176301 0.179182 0.185710 0.193567 0.201410 0.213145 0.237496 0.244334 0.246013 0.253321 0.266246 0.270132 0.281944 0.292048 0.298705 0.303369 0.310262 0.319343 0.347303 0.351896 0.356180 0.365565 0.369109 0.374916 0.387019 0.395446 0.406255 0.413472 0.420452 0.427178 0.440296 0.472952 0.476299 0.503515 0.509744 0.536560 0.551426 0.559990 0.595919 0.605556 0.618716 0.625063 0.648695 0.669508 0.691130 0.712855 0.737538 0.746765 0.782992 0.802091 0.835334 0.844372 0.852883 0.901211 0.918999 0.950819 0.952686 0.969268 0.994089 1.007319 1.026973 1.047730 1.059784 1.067230 1.078038 1.101850 1.134642 1.150594 1.176662 1.208058 1.238707 1.262233 1.341629 1.386838 1.415009 1.484513 1.624167 1.678050 22.300354 22.406972 22.514026 22.558498 22.586012 22.607676 22.640880 22.667796 22.694684 22.781263 31.496271 41.466611 41.540845 29.119160 29.117421 22.044596 15.958821 15.960058 15.956222 15.955122 15.956140 15.954869 15.954905 15.955608 15.955900 15.954045 2.463414 2.545444 2.085327 1.556638 1.504996 1.561300 1.629680 1.629021 1.558598 1.542891 1.435125 1.615186 1.310204 1.495655 1.214709 1.533595 1.297348 1.120970 1.370360 1.359490 1.235918 1.225141 1.335504 1.303180 1.957187 1.354409 1.466954 1.343978 1.408315 1.916544 1.603557 1.985186 1.433793 2.383331 1.566728 1.793421 1.434705 1.863741 1.335391 1.351843 1.402200 1.619769 1.263493 1.287206 1.402048 1.312200 1.293878 1.248213 1.295227 1.281081 1.392708 1.457487 1.230651 1.392457 1.440793 1.603756 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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 H 1S 2S 15 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|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 1.13237 0.85949 0.94799 0.90469 1.09583 1.05535 1.28145 0.30619 0.36481 0.48874 1.13252 0.85920 0.97361 0.86154 1.19308 1.16990 1.01501 0.35502 0.32044 0.37398 1.15914 0.83111 0.82222 0.75409 0.98585 0.98891 1.14612 0.11027 0.19088 0.45910 1.17434 0.81398 0.74813 0.39906 0.89127 0.89995 0.80483 -0.17973 -0.08256 0.19681 1.17426 0.81414 0.72074 0.69704 0.91396 0.88577 0.88005 0.25008 0.13417 0.13792 1.17438 0.81395 0.76069 0.36620 0.89537 0.85389 0.82073 -0.08669 -0.07640 0.19126 1.17439 0.81405 0.75251 0.54973 0.92548 0.91192 0.77479 0.20048 0.03508 0.25538 1.17445 0.81424 0.74505 0.60295 0.94263 0.73071 0.89706 0.25177 0.05914 0.10863 1.17435 0.81404 0.75170 0.55667 0.96772 0.88799 0.77049 0.17054 0.02999 0.23171 1.17439 0.81417 0.75316 0.52347 0.91558 0.92233 0.77340 0.04266 0.10236 0.23291 1.17442 0.81411 0.75455 0.54579 0.91226 0.93064 0.76086 -0.01739 0.12037 0.23812 1.17458 0.81418 0.79345 0.24543 0.82716 0.90202 0.73866 0.09681 0.04195 0.15521 1.17419 0.81430 0.72455 0.72805 0.94477 0.86951 0.92526 0.25736 0.15902 0.20535 0.51197 0.27536 0.51350 0.25805 0.51681 0.25515 0.51422 0.27437 0.51730 0.25605 0.50503 0.18618 0.49792 0.17608 0.51587 0.25646 0.51559 0.25544 0.49009 0.17155 0.50463 0.25393 0.50504 0.22697 0.50523 0.25910 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 H H H H H H H H H H H H H -0.436908 -0.254312 -0.447719 0.333921 -0.608121 0.286625 -0.393810 -0.326630 -0.355195 -0.254432 -0.233738 0.210554 -0.802356 0.212671 0.228447 0.228046 0.211417 0.226642 0.308788 0.325999 0.227668 0.228969 0.338362 0.241445 0.267997 0.235670 0.00000 -1.42240954e+00 -5.06530453e-01 -5.91552887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6154 -1.2875 -1.5036 4.1218 -75.5022 -75.8348 -80.2348 -5.8283 0.3211 4.6190 1.6884 1.3557 -3.0442 -5.8283 0.3211 4.6190 -80.9721 62.5770 -0.6026 18.9693 -23.9371 -17.6505 2.8515 -3.9286 -5.6909 -5.7548 -1808.5436 -1762.3256 -170.4299 70.7610 -20.5603 -26.2613 58.0190 -23.6220 -0.0314 -509.8829 -346.7802 -334.7952 23.3341 28.6367 15.2698 0 -593.3096154 2.342E-9 3.452E-5 1.2553067,1.0079634,-2.2632701,-4.333232,0.2387251,3.4341301 C01 [X(C10H13N1O2)] -1.4224095 -0.5065305 -0.5915529 @ 0.000051237 0.000017982 0.000002134 0.000000732 0.000014381 -0.000000275 0.000005096 -0.000018923 -0.000002672 -0.000010249 -0.000066769 0.000013937 -0.000003455 -0.000010326 -0.000124052 0.000052575 0.000012417 0.000042741 0.000035474 0.000042908 0.000027372 -0.000077487 0.000011052 0.000036348 -0.000053473 0.000129557 0.000010256 0.000014856 -0.000008597 -0.000015993 -0.000038040 -0.000054127 -0.000007984 -0.000017330 -0.000053645 -0.000073365 -0.000006176 -0.000013119 0.000058709 -0.000013386 0.000022186 0.000025994 0.000041941 -0.000006460 0.000029488 -0.000000711 -0.000006695 -0.000016755 0.000013099 -0.000011472 0.000000229 -0.000031054 -0.000021081 -0.000006188 0.000010048 -0.000053730 -0.000019353 0.000000891 0.000024135 -0.000006844 0.000011383 -0.000020400 0.000012568 0.000013316 -0.000008283 -0.000012704 0.000004025 0.000033501 0.000032320 0.000001726 0.000014200 -0.000021225 -0.000019256 -0.000005414 0.000004436 0.000014216 0.000036720 0.000010879 166.11249999999995 AuxInfo=1/0/N:13,10,11,7,9,5,8,12,4,6,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s1s5;s6;s7;s9s10;s2s3;s12;s5;s5;s7;s8;s8;s9;s3;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000050350 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,10,11,7,9,5,8,12,4,6,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s1s5;s6;s7;s9s10;s2s3;s12;s5;s5;s7;s8;s8;s9;s3;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24540.inp" -scrdir="/scratch/" chk=000050350-Freq.chk nprocshared=8 mem=31GB #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 000050350 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000051 0.039478 0.011711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.594098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.5541454292 156 364 156 48 48 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,11,7,9,5,8,12,4,6,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s1s5;s6;s7;s9s10;s2s3;s12;s5;s5;s7;s8;s8;s9;s3;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.521541 0.000000 4.326502 2.355167 0.000000 3.852293 4.422393 2.452543 0.000000 2.508581 5.219332 2.908472 1.523261 0.000000 4.582061 3.011662 1.426869 1.433239 2.583766 0.000000 4.796767 5.389133 3.739253 1.414313 2.540910 2.446502 0.000000 1.470004 5.574200 3.389130 2.557885 1.552819 3.330582 3.476419 0.000000 5.923053 2.909426 2.488282 2.473116 3.880921 1.420770 2.819812 4.587043 0.000000 6.088778 5.343719 4.266565 2.468757 3.853232 2.840070 1.412164 4.693933 2.453425 0.000000 6.555278 4.261618 3.768458 2.842977 4.365298 2.450623 2.435028 5.137972 1.410458 1.412380 0.000000 5.405423 1.264921 1.400228 3.799693 4.287702 2.553732 4.992791 4.602551 3.063226 5.280347 4.471049 0.000000 5.449059 2.454513 2.449585 4.858887 4.920629 3.842178 6.185036 5.035612 4.564682 6.664521 5.962707 1.530248 0.000000 2.631215 5.032936 2.702536 2.201711 1.109733 2.835822 3.386132 2.168201 4.215562 4.604632 4.923909 3.966963 4.350286 0.000000 2.829487 6.236732 3.951684 2.158807 1.106841 3.459542 2.631550 2.178844 4.620440 4.036181 4.839273 5.338311 5.962399 1.763829 0.000000 4.753413 6.429327 4.614630 2.165287 2.718399 3.437827 1.097225 3.590757 3.917025 2.175744 3.430485 5.937722 7.021557 3.644496 2.364795 0.000000 2.142962 6.202175 4.152578 2.858423 2.192952 3.789282 3.355067 1.109546 4.842278 4.509807 5.131931 5.369983 5.954617 3.086028 2.485607 3.288884 0.000000 2.044769 4.815688 2.849265 2.777843 2.203258 3.061292 3.862254 1.102837 4.262522 4.871746 5.023849 3.866561 4.259337 2.592153 3.101731 4.236499 1.787407 0.000000 6.623131 2.169613 2.713031 3.454573 4.751043 2.170092 3.910863 5.353856 1.091145 3.447479 2.184738 2.746495 4.268603 4.936311 5.578312 5.008057 5.687149 4.855965 0.000000 3.517593 3.218972 1.022174 2.567742 2.438112 2.084288 3.974246 2.838012 3.374047 4.783464 4.533733 2.054596 2.487513 1.980281 3.484100 4.667583 3.783104 2.399033 3.719302 0.000000 6.896015 6.356081 5.361578 3.456927 4.720549 3.935165 2.180167 5.526728 3.447163 1.095107 2.183872 6.359056 7.756574 5.527831 4.715120 2.508157 5.190482 5.794506 4.356825 5.859090 0.000000 7.623403 4.676197 4.650632 3.938575 5.460837 3.438292 3.432166 6.193374 2.166273 2.179763 1.095624 5.136078 6.662457 6.002041 5.914485 4.341582 6.136559 6.023417 2.508103 5.496300 2.520934 0.000000 0.990277 7.320666 5.045670 4.182584 2.746037 5.135633 4.928726 2.026634 6.460044 6.293436 6.942276 6.213466 6.307602 2.936816 2.661948 4.667724 2.401840 2.879345 7.252130 4.242063 6.998728 8.021561 0.000000 4.863270 3.171430 2.763894 4.977894 4.823857 4.139231 6.337327 4.605582 5.008025 6.941409 6.362177 2.189345 1.105989 4.324588 5.879944 7.092647 5.510782 3.737079 4.832130 2.560561 8.029402 7.124405 5.785250 0.000000 6.501331 2.560397 3.368197 5.818556 5.991807 4.677302 7.090351 6.085739 5.166164 7.429268 6.575830 2.149196 1.099254 5.435786 7.038491 7.982417 6.967221 5.251766 4.656666 3.557115 8.506682 7.146488 7.379025 1.792296 0.000000 5.399885 3.190251 2.747571 4.967692 4.845081 4.122914 6.322352 5.155875 4.984465 6.920513 6.338145 2.191909 1.105926 4.066147 5.789195 7.079246 6.171086 4.566211 4.806427 2.520593 8.006750 7.097790 6.165572 1.789330 1.792676 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,11,7,9,5,8,12,4,6,3,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26OO1NC3CC3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s1s5;s6;s7;s9s10;s2s3;s12;s5;s5;s7;s8;s8;s9;s3;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7671306 0.6892021 0.3781670 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= 5460 NPrTT= 27807 LenC2= 5121 LenP2D= 17517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.53D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.019020063183 -592.946352616659 0.072667446524 -593.203245526770 -0.256892910111 -593.256320107816 -0.053074581046 -593.305079070850 -0.048758963034 -593.309359298709 -0.004280227859 -593.309614558112 -0.000255259403 -593.309659999393 -0.000045441281 -593.309665394135 -0.000005394742 -593.309597342150 0.000068051985 -593.309597416886 -0.000000074735 -593.309597482661 -0.000000065775 -593.309597507310 -0.000000024649 -593.309597519044 -0.000000011735 -593.309597519798 -0.000000000754 -593.309597519826 -0.000000000028 -593.309597519850 -0.000000000025 -593.309597520 17 5.903851193878e+02 -2.910678442576e+03 9.634295802390e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 4160749568 MDV= 4085667134 LenX= 4085667134 LenY= 4085642357 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= 12246 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 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= 6.40D-15 1.23D-09 XBig12= 3.11D+02 1.28D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 8.14D+01 2.20D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 2.47D-01 4.31D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 7.45D-05 8.03D-04. 46 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.06D-08 1.66D-05. 5 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.26D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 5.16D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.773 9.992 148.519 -7.238 10.246 68.242 287.976 6.299 267.009 -24.128 29.991 108.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.300S 2017-05-16T18:57:11.000+02:00 -18.77079 -18.74175 -14.04539 -10.01204 -9.95711 -9.95699 -9.92370 -9.91970 -9.90957 -9.90712 -9.90561 -9.90438 -9.89898 -0.95469 -0.93655 -0.86752 -0.77833 -0.72229 -0.69709 -0.66247 -0.65264 -0.58650 -0.57935 -0.54154 -0.51777 -0.48837 -0.46272 -0.44145 -0.43081 -0.41819 -0.40964 -0.39694 -0.38788 -0.37889 -0.36776 -0.36363 -0.34997 -0.34870 -0.33842 -0.31965 -0.31309 -0.30600 -0.28577 -0.27094 -0.23619 -0.22129 -0.20662 -0.19732 -0.05383 -0.03945 -0.00648 0.02299 0.04150 0.08603 0.09625 0.09950 0.10103 0.11396 0.12768 0.13493 0.13839 0.13971 0.14371 0.15540 0.16992 0.17629 0.17917 0.18571 0.19356 0.20141 0.21315 0.23749 0.24432 0.24601 0.25332 0.26623 0.27009 0.28192 0.29203 0.29869 0.30338 0.31026 0.31932 0.34729 0.35187 0.35618 0.36556 0.36910 0.37491 0.38700 0.39545 0.40622 0.41347 0.42046 0.42717 0.44029 0.47291 0.47631 0.50353 0.50976 0.53656 0.55142 0.55999 0.59591 0.60557 0.61872 0.62507 0.64869 0.66951 0.69115 0.71286 0.73757 0.74676 0.78299 0.80211 0.83533 0.84437 0.85289 0.90119 0.91900 0.95081 0.95269 0.96926 0.99409 1.00733 1.02695 1.04773 1.05978 1.06723 1.07803 1.10184 1.13463 1.15059 1.17666 1.20804 1.23870 1.26223 1.34159 1.38684 1.41501 1.48450 1.62416 1.67807 22.30035 22.40697 22.51402 22.55850 22.58601 22.60767 22.64089 22.66779 22.69468 22.78126 31.49627 41.46661 41.54085 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 H H H H H H H H H H H H H -0.436886 -0.254311 -0.447678 0.333922 -0.608029 0.286608 -0.393744 -0.326682 -0.355398 -0.254378 -0.233702 0.210538 -0.802365 0.212646 0.228429 0.228047 0.211406 0.226635 0.308871 0.325978 0.227648 0.228955 0.338365 0.241448 0.268005 0.235670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.098521 -0.254311 -0.121700 0.333922 -0.166953 0.286608 -0.165696 0.111359 -0.046527 -0.026730 -0.004747 0.210538 -0.057242 0.00000 -1.33111989e+00 7.39811362e-01 5.57331368e-01 1.52773452e+02 9.99242739e+00 1.48518911e+02 -7.23814516e+00 1.02456702e+01 6.82417224e+01 -64.7980 -10.3800 -4.2369 -0.0006 -0.0002 0.0005 6.4033 41.8613 55.6146 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 -64.7823 41.6180 55.5704 82.1821 97.9601 120.6895 167.6692 221.7521 284.7093 291.8264 314.6498 330.2747 357.8484 427.0287 471.3059 525.2102 540.5132 585.6851 598.9039 644.5186 646.5576 744.3608 768.1569 789.8450 812.3531 836.0432 886.6227 933.1107 950.9486 959.9869 987.3163 999.6994 1007.4069 1021.5743 1030.8885 1047.9048 1091.5073 1133.7818 1174.0780 1194.6309 1219.0517 1247.0218 1261.8053 1288.8960 1301.0700 1334.8351 1373.0006 1376.0595 1379.2026 1434.7220 1446.8585 1463.8668 1468.4304 1480.7921 1498.8963 1519.0451 1594.0947 1616.3831 1638.4059 2967.2527 2979.9269 2987.5056 3026.9027 3072.1660 3079.8005 3117.2284 3136.3116 3137.1682 3160.6904 3193.7312 3531.4883 3568.0718 1.0539 5.9164 4.8653 3.3688 3.9507 2.2984 3.6862 3.9164 3.0023 3.0370 3.0689 1.6678 4.3303 2.9789 3.3316 3.7147 3.5693 3.1196 4.9813 1.9028 2.0197 3.9499 1.3060 2.2942 1.5397 4.0797 1.3948 6.2138 2.2691 1.8175 1.6482 1.3081 1.9235 3.8142 1.6618 2.0595 1.5476 1.2959 1.1053 1.8541 3.1246 1.3998 1.5411 1.6031 1.4685 1.3600 1.1967 1.3919 3.6964 1.8498 1.7089 1.4121 1.0468 1.1489 1.3644 1.7049 5.7395 6.0680 4.6357 1.0645 1.0660 1.0384 1.0963 1.0983 1.0992 1.0880 1.0980 1.0895 1.0983 1.0950 1.0758 1.0663 0.0026 0.0060 0.0089 0.0134 0.0223 0.0197 0.0611 0.1135 0.1434 0.1524 0.1790 0.1072 0.3267 0.3201 0.4360 0.6037 0.6144 0.6305 1.0527 0.4657 0.4975 1.2894 0.4540 0.8433 0.5987 1.6801 0.6460 3.1877 1.2090 0.9868 0.9466 0.7703 1.1502 2.3453 1.0405 1.3324 1.0863 0.9815 0.8977 1.5590 2.7358 1.2826 1.4457 1.5691 1.4646 1.4277 1.3292 1.5528 4.1427 2.2435 2.1077 1.7829 1.3299 1.4843 1.8061 2.3179 8.5931 9.3408 7.3317 5.5222 5.5770 5.4605 5.9178 6.1073 6.1431 6.2290 6.3633 6.3179 6.4647 6.5806 7.9050 7.9982 0.2094 1.5547 7.9318 2.1412 0.6951 7.2588 5.6166 0.3135 26.9509 10.4957 3.1533 133.4888 9.2327 4.1278 19.3859 12.0220 4.1609 0.2863 1.6643 36.8155 32.0013 0.2772 88.6365 0.8101 4.4228 1.9607 3.1719 5.5592 60.7173 45.5680 18.0683 2.8936 10.9440 32.9450 7.0390 15.1937 23.9708 13.4489 0.0550 8.7934 46.5252 18.1553 16.1069 34.2812 56.7863 9.0430 16.1676 25.8058 101.3039 200.7161 10.5721 3.9958 19.6975 3.3454 83.2504 218.4626 74.3393 3.7277 132.0003 7.5011 68.5392 7.9750 17.5100 14.3004 31.6095 11.6840 6.6575 16.9602 26.2014 9.2397 20.7612 8.7377 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.00 0.00 0.01 0.01 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.37 -0.19 -0.44 0.06 -0.11 0.49 -0.45 0.34 -0.23 0.40 0.01 0.01 -0.08 0.15 -0.19 -0.09 0.00 0.08 -0.07 -0.06 0.00 -0.08 -0.06 -0.03 -0.05 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