Gaussian 09 GINC-KIMIK2125 CBGUSER 000074995 EM64L-G09RevD.01 6-Jun-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 200.1518999999999 0 1 AuxInfo=1/0/N:11,9,16,14,8,12,10,5,4,15,13,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:26ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s6;s5;s7;s2s10;s9s13;s3s12;s11s15;s8;s9;s10;s11;s12;s14;s16;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23213.inp" -scrdir="/scratch/" chk=000074995.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 000074995 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 6 7 13 24 25 15 26 6 8 9 7 8 11 10 12 17 14 18 13 19 16 20 15 21 14 22 16 23 1.3752 1.3924 1.4107 1.0113 1.0113 1.2954 1.0255 1.3971 1.4585 1.398 1.4615 1.3434 1.454 1.3954 1.3409 1.0855 1.3964 1.0872 1.3941 1.0875 1.3389 1.0858 1.4903 1.0848 1.395 1.0872 1.491 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 13 13 24 15 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 4 4 14 6 6 13 5 5 16 7 7 15 2 2 10 9 9 13 3 3 12 11 11 15 1 2 2 2 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 16 16 16 7 24 25 25 26 8 9 9 8 11 11 4 10 10 5 12 12 5 17 17 14 18 18 13 19 19 16 20 20 15 21 21 10 14 14 13 22 22 12 16 16 15 23 23 119.2491 120.0334 120.0333 119.9333 110.6603 118.9198 119.4562 121.6239 120.4422 119.6377 119.92 122.1422 117.2471 120.6106 119.8835 119.6649 120.4517 119.3631 118.2934 122.3434 120.0244 120.8353 119.1403 119.6786 119.8906 120.4308 121.1469 119.1879 119.6653 120.8405 121.4818 117.6778 119.9848 119.9593 120.0558 120.1744 119.1933 120.6323 120.1564 122.3175 117.5261 120.3972 121.2027 118.4001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 6 6 24 24 25 25 26 26 8 8 9 9 6 6 9 9 6 6 8 8 8 8 11 11 7 7 11 11 7 7 8 8 1 1 4 4 1 1 5 5 4 4 18 18 6 6 19 19 5 5 20 20 7 7 21 21 2 2 10 10 3 3 12 12 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 6 6 7 7 13 13 13 13 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 16 16 16 16 4 10 5 12 10 14 10 14 12 16 1 10 1 10 5 17 5 17 14 18 14 18 1 12 1 12 4 17 4 17 16 20 16 20 13 19 13 19 15 21 15 21 13 22 13 22 2 14 2 14 15 23 15 23 3 16 3 16 9 22 9 22 11 23 11 23 -0.0289 179.9529 0.0194 -179.9858 0.0419 -179.953 179.9548 -0.0401 179.9783 0.0271 0.0234 -179.9578 179.9957 0.0145 -0.0085 179.9805 -179.9801 0.0089 0.0045 -179.9991 179.9761 -0.0276 -0.0053 180.0 -179.9872 0.0181 -0.0001 -179.9887 179.9817 -0.0068 -0.0188 179.977 179.9992 -0.005 -179.9965 0.0067 -0.0145 179.9887 179.9966 0.0066 -0.0087 -179.9987 -0.0237 179.9993 179.9799 0.0029 -179.9997 -0.0048 -0.0029 179.992 0.01 179.9952 -179.9858 -0.0006 -179.9537 -0.0002 0.0367 179.9902 -179.9813 -0.0046 0.0238 -179.9995 179.952 -0.0336 -0.0004 -179.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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= 6786 NPrTT= 35346 LenC2= 6121 LenP2D= 20947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01024 0.01409 0.01550 0.01550 0.01636 0.01684 0.01764 0.01884 0.01936 0.01972 0.01994 0.02036 0.02072 0.02113 0.02126 0.02137 0.02145 0.02156 0.02159 0.02192 0.02335 0.02431 0.03075 0.13033 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16061 0.17036 0.21673 0.22424 0.22718 0.23519 0.23731 0.24226 0.24760 0.24989 0.25044 0.25342 0.25576 0.31497 0.33498 0.33995 0.34986 0.35124 0.35143 0.35203 0.35315 0.35364 0.35482 0.35553 0.37122 0.41051 0.42195 0.42683 0.43878 0.44821 0.45515 0.45754 0.45756 0.46078 0.46584 0.47143 0.48817 0.53451 0.55197 0.58812 0.68716 RFO step: Lambda=-2.98511560D-06. 1 2 0.00074036 0.00000080 0.00000074 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.64851 2.68653 2.62468 1.92036 1.92011 2.52834 1.97399 2.71014 2.71991 2.69291 2.76355 2.63277 2.74425 2.64543 2.59619 2.07204 2.64460 2.07198 2.69128 2.06823 2.60048 2.07327 2.76442 2.06475 2.70916 2.07096 2.79486 2.07530 2.09972 2.11156 2.10887 2.06275 1.94260 2.07133 2.04055 2.17131 2.09119 2.02864 2.16335 2.11343 2.03100 2.13875 2.08076 2.05182 2.15060 2.10994 2.07949 2.09375 2.12457 2.07037 2.08824 2.08329 2.07953 2.12037 2.12121 2.05446 2.10752 2.10588 2.11838 2.05893 2.10149 2.10014 2.08155 2.09765 2.09943 2.08611 2.06874 2.18509 2.02936 2.13068 2.10226 2.05024 -0.00009 3.14149 0.00011 -3.14154 0.00015 -3.14144 3.14144 -0.00016 3.14132 0.00012 0.00002 -3.14157 -3.14158 0.00002 0.00004 -3.14159 -3.14155 0.00001 0.00000 3.14158 3.14158 -0.00002 -0.00006 -3.14159 3.14157 0.00004 -0.00002 -3.14158 3.14153 -0.00003 -0.00003 3.14153 -3.14159 -0.00002 3.14159 -0.00001 -0.00001 3.14158 -3.14148 0.00005 0.00006 3.14159 -0.00002 3.14158 3.14158 0.00000 3.14158 -0.00002 -0.00001 3.14158 -0.00007 3.14155 3.14155 -0.00002 -3.14138 -0.00016 0.00027 3.14150 -3.14156 0.00002 0.00003 -3.14157 3.14136 -0.00026 0.00016 -3.14146 0.00009 0.00044 0.00021 0.00000 -0.00004 -0.00029 -0.00029 -0.00035 0.00020 0.00004 -0.00010 -0.00021 -0.00011 0.00008 -0.00015 -0.00010 -0.00012 -0.00006 -0.00045 0.00000 0.00002 -0.00011 -0.00015 -0.00006 -0.00022 -0.00003 0.00004 -0.00020 -0.00020 0.00002 -0.00001 -0.00002 -0.00046 0.00003 0.00008 -0.00011 0.00018 0.00007 -0.00025 0.00017 -0.00004 -0.00012 -0.00008 -0.00005 0.00013 -0.00010 0.00011 -0.00001 -0.00010 0.00008 0.00002 0.00010 -0.00006 -0.00004 -0.00012 0.00021 -0.00008 -0.00018 -0.00001 0.00019 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00010 -0.00005 0.00014 -0.00004 -0.00007 0.00011 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00007 -0.00003 0.00000 0.00000 0.00007 0.00003 0.00002 -0.00008 0.00002 -0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00006 -0.00001 -0.00003 0.00002 0.00003 -0.00005 -0.00001 0.00002 -0.00006 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00002 0.00002 0.00006 -0.00008 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00003 -0.00004 0.00007 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00110 0.00046 0.00001 -0.00008 -0.00024 -0.00059 -0.00071 0.00046 0.00018 -0.00030 -0.00028 -0.00028 0.00017 -0.00021 -0.00027 -0.00027 -0.00016 -0.00093 -0.00001 0.00012 -0.00032 -0.00041 -0.00018 -0.00042 -0.00008 0.00008 -0.00055 -0.00065 0.00020 0.00000 -0.00019 -0.00264 0.00001 0.00033 -0.00035 0.00073 0.00021 -0.00094 0.00064 -0.00015 -0.00049 -0.00027 -0.00028 0.00054 -0.00046 0.00068 -0.00022 -0.00033 0.00033 0.00000 0.00041 -0.00031 -0.00010 -0.00045 0.00114 -0.00069 -0.00081 -0.00028 0.00109 0.00015 -0.00009 -0.00006 0.00013 -0.00012 -0.00001 -0.00036 -0.00022 0.00058 -0.00007 -0.00057 0.00065 0.00002 0.00005 -0.00004 0.00005 -0.00007 -0.00009 0.00010 0.00007 0.00061 -0.00028 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00006 -0.00002 -0.00012 -0.00001 -0.00004 0.00006 0.00003 0.00009 0.00014 0.00003 0.00007 -0.00003 -0.00002 0.00001 0.00002 -0.00020 -0.00008 -0.00011 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00016 0.00009 0.00011 0.00004 -0.00047 0.00034 -0.00059 0.00022 -0.00001 0.00000 -0.00004 -0.00002 0.00050 0.00057 -0.00037 -0.00030 0.00030 0.00117 0.00043 0.00001 -0.00008 -0.00017 -0.00056 -0.00069 0.00038 0.00020 -0.00034 -0.00027 -0.00031 0.00015 -0.00021 -0.00027 -0.00031 -0.00015 -0.00094 -0.00002 0.00012 -0.00033 -0.00038 -0.00020 -0.00042 -0.00008 0.00002 -0.00056 -0.00068 0.00022 0.00003 -0.00025 -0.00265 0.00004 0.00028 -0.00031 0.00071 0.00021 -0.00092 0.00063 -0.00017 -0.00046 -0.00025 -0.00031 0.00056 -0.00044 0.00074 -0.00029 -0.00030 0.00030 0.00000 0.00042 -0.00033 -0.00009 -0.00046 0.00118 -0.00072 -0.00084 -0.00033 0.00117 0.00018 -0.00009 -0.00009 0.00015 -0.00010 -0.00005 -0.00034 -0.00026 0.00060 -0.00007 -0.00062 0.00069 0.00002 0.00005 -0.00005 0.00004 -0.00007 -0.00009 0.00010 0.00007 0.00061 -0.00028 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00002 -0.00012 -0.00001 -0.00004 0.00006 0.00003 0.00009 0.00013 0.00003 0.00007 -0.00003 -0.00002 0.00001 0.00002 -0.00020 -0.00008 -0.00011 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00016 0.00009 0.00011 0.00004 -0.00047 0.00034 -0.00058 0.00022 -0.00001 0.00000 -0.00004 -0.00002 0.00050 0.00057 -0.00037 -0.00030 2.64881 2.68770 2.62511 1.92037 1.92003 2.52817 1.97344 2.70945 2.72029 2.69311 2.76321 2.63250 2.74394 2.64558 2.59598 2.07176 2.64429 2.07183 2.69035 2.06822 2.60060 2.07294 2.76404 2.06456 2.70874 2.07088 2.79488 2.07474 2.09903 2.11178 2.10890 2.06251 1.93995 2.07136 2.04083 2.17100 2.09190 2.02885 2.16243 2.11406 2.03083 2.13829 2.08052 2.05151 2.15116 2.10950 2.08023 2.09346 2.12427 2.07067 2.08824 2.08371 2.07920 2.12028 2.12076 2.05563 2.10680 2.10504 2.11805 2.06009 2.10167 2.10005 2.08146 2.09780 2.09933 2.08605 2.06840 2.18483 2.02995 2.13061 2.10164 2.05094 -0.00007 3.14155 0.00006 -3.14149 0.00008 -3.14153 3.14153 -0.00008 -3.14126 -0.00016 0.00003 -3.14159 -3.14156 0.00000 0.00001 -3.14158 -3.14158 0.00002 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14154 3.14155 -0.00008 -0.00002 3.14157 -3.14159 0.00000 0.00006 -3.14152 -3.14156 0.00005 3.14156 -0.00003 0.00000 3.14159 3.14151 -0.00003 -0.00005 -3.14158 0.00000 -3.14159 -3.14159 0.00000 3.14157 0.00000 -0.00002 -3.14159 0.00008 -3.14155 -3.14152 0.00003 3.14134 0.00019 -0.00032 -3.14147 -3.14157 0.00002 0.00000 3.14159 -3.14132 0.00031 -0.00021 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000464 0.000112 0.005138 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.754433e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 6 7 13 24 25 15 26 6 8 9 7 8 11 10 12 17 14 18 13 19 16 20 15 21 14 22 16 23 1.4015 1.4217 1.3889 1.0162 1.0161 1.3379 1.0446 1.4341 1.4393 1.425 1.4624 1.3932 1.4522 1.3999 1.3738 1.0965 1.3995 1.0964 1.4242 1.0945 1.3761 1.0971 1.4629 1.0926 1.4336 1.0959 1.479 1.0982 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 13 13 24 15 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 4 4 14 6 6 13 5 5 16 7 7 15 2 2 10 9 9 13 3 3 12 11 11 15 1 2 2 2 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 16 16 16 7 24 25 25 26 8 9 9 8 11 11 4 10 10 5 12 12 5 17 17 14 18 18 13 19 19 16 20 20 15 21 21 10 14 14 13 22 22 12 16 16 15 23 23 120.3049 120.9835 120.8294 118.187 111.3028 118.6784 116.9148 124.4068 119.8166 116.2324 123.9509 121.0908 116.3677 122.5415 119.2188 117.5608 123.2204 120.8905 119.1463 119.9632 121.729 118.6235 119.6475 119.3638 119.1481 121.4881 121.5365 117.7117 120.7518 120.6579 121.3742 117.9679 120.4066 120.3293 119.2641 120.1867 120.2882 119.5251 118.53 125.1964 116.2736 122.0792 120.4506 117.4703 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 6 6 24 24 25 25 26 26 8 8 9 9 6 6 9 9 6 6 8 8 8 8 11 11 7 7 11 11 7 7 8 8 1 1 4 4 1 1 5 5 4 4 18 18 6 6 19 19 5 5 20 20 7 7 21 21 2 2 10 10 3 3 12 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 6 6 7 7 13 13 13 13 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 16 16 16 4 10 5 12 10 14 10 14 12 16 1 10 1 10 5 17 5 17 14 18 14 18 1 12 1 12 4 17 4 17 16 20 16 20 13 19 13 19 15 21 15 21 13 22 13 22 2 14 2 14 15 23 15 23 3 16 3 16 9 22 9 22 11 23 11 -0.0053 179.9943 0.0063 -179.9968 0.0087 -179.9913 179.9911 -0.0089 -180.0158 0.0071 0.001 -179.9985 -179.9993 0.0011 0.0021 -179.9996 -179.9975 0.0008 -0.0001 179.9993 179.9995 -0.001 -0.0032 180.0001 179.9989 0.0022 -0.001 180.0007 -180.0033 -0.0016 -0.0019 -180.0034 -179.9996 -0.0011 179.9998 -0.0005 -0.0006 179.999 180.0066 0.0031 0.0034 -180.0001 -0.0014 -180.0008 -180.0009 -0.0002 179.9991 -0.0009 -0.0006 -180.0006 -0.0041 -180.0025 -180.0025 -0.0009 180.0119 -0.0089 0.0154 -180.0055 -179.9981 0.0013 0.0019 180.0013 -180.0131 -0.0146 0.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:11,9,16,14,8,12,10,5,4,15,13,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:26ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s6;s5;s7;s2s10;s9s13;s3s12;s11s15;s8;s9;s10;s11;s12;s14;s16;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.794200 0.000000 4.779613 9.573702 0.000000 2.426418 4.207819 6.329237 0.000000 2.470340 6.412409 4.140980 2.419400 0.000000 1.375223 3.702717 5.994505 1.397100 2.793352 0.000000 1.392446 6.053448 3.627678 2.799054 1.461455 2.387769 0.000000 2.836297 5.665998 5.484355 1.458535 1.343375 2.459682 2.435154 0.000000 3.688295 3.708090 7.711947 1.397965 3.701231 2.413939 4.196433 2.493968 0.000000 2.365490 2.428894 7.145102 2.425787 4.188703 1.395406 3.645466 3.748508 2.795151 0.000000 3.790444 7.851842 3.639555 3.762620 1.453991 4.246958 2.520232 2.422247 4.916101 5.642142 0.000000 2.363304 7.157296 2.416411 4.139972 2.433172 3.610510 1.340925 3.649272 5.537229 4.728762 2.862101 0.000000 3.646448 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13222 0.85942 0.94199 0.89805 0.98848 1.21174 1.27161 0.13343 0.36854 0.45041 1.15903 0.83141 0.81088 0.76122 0.95342 0.97431 1.22364 0.20145 0.21621 0.57118 1.15980 0.83032 0.89071 0.78522 0.92698 1.13933 0.85196 0.06261 0.32233 0.33462 1.17419 0.81394 0.74913 0.36952 0.93231 0.90563 0.83323 -0.11835 -0.27396 0.23044 1.17425 0.81387 0.75585 0.37938 0.94893 0.90259 0.80155 -0.13799 -0.24713 0.20940 1.17434 0.81376 0.77315 0.29361 0.82745 0.92418 0.82260 -0.02382 0.00800 0.18655 1.17436 0.81376 0.77325 0.26912 0.82274 0.90859 0.84019 -0.03084 0.00538 0.20748 1.17432 0.81384 0.75009 0.59080 0.93364 0.95039 0.75133 0.05332 0.21923 0.24490 1.17435 0.81401 0.75200 0.55754 0.92451 0.94761 0.75779 0.07685 0.17733 0.24224 1.17418 0.81410 0.73795 0.55068 0.90513 0.93833 0.84337 0.15302 0.20259 0.26357 1.17435 0.81397 0.75598 0.51190 0.92652 0.94570 0.76282 0.05295 0.15479 0.24465 1.17427 0.81402 0.74279 0.57270 0.89858 0.95062 0.80519 0.10605 0.19567 0.24159 1.17441 0.81404 0.77138 0.29252 0.86480 0.93084 0.77839 -0.14016 -0.25212 0.17919 1.17425 0.81410 0.74146 0.54736 0.93787 0.90605 0.81933 0.21906 0.06010 0.26288 1.17448 0.81397 0.77616 0.36764 0.90597 0.89394 0.75032 -0.03220 0.05513 0.20737 1.17439 0.81396 0.75243 0.55170 0.95372 0.90495 0.76118 0.15421 0.05388 0.24904 0.51954 0.21884 0.51929 0.23913 0.51381 0.22679 0.51980 0.24347 0.51101 0.20770 0.51852 0.25127 0.51981 0.24574 0.49666 0.19142 0.49675 0.19343 0.51649 0.27528 6.2904 3.1144 0.0000 7.0192 -74.2958 -84.6748 -98.8578 -19.3804 -0.0086 0.0076 11.6470 1.2680 -12.9150 -19.3804 -0.0086 0.0076 173.3460 13.0297 -0.0133 46.6904 40.3359 -0.0080 -6.2752 -2.2233 0.0003 -0.0079 -3776.1486 -779.2250 -106.2297 -457.9806 -0.2550 -101.3512 0.0331 0.0066 -0.0029 -922.3733 -896.7872 -182.4391 0.1392 0.0133 8.9835 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 0 200.1518999999999 AuxInfo=1/0/N:11,9,16,14,8,12,10,5,4,15,13,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:26ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s6;s5;s7;s2s10;s9s13;s3s12;s11s15;s8;s9;s10;s11;s12;s14;s16;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821682 0.000000 4.798532 9.614730 0.000000 2.469207 4.258769 6.454695 0.000000 2.487865 6.479576 4.258011 2.464066 0.000000 1.401533 3.709809 6.069739 1.434147 2.843509 0.000000 1.421653 6.117093 3.662022 2.859487 1.462406 2.448718 0.000000 2.849295 5.696519 5.649138 1.439314 1.393200 2.471756 2.470983 0.000000 3.736542 3.722761 7.875089 1.425027 3.792560 2.436739 4.281970 2.533830 0.000000 2.380504 2.441242 7.175943 2.485236 4.242446 1.399904 3.697253 3.774896 2.833676 0.000000 3.781425 7.926280 3.740433 3.822917 1.452194 4.292968 2.474855 2.511915 5.044231 5.690219 0.000000 2.390800 7.210258 2.408252 4.232277 2.495497 3.679348 1.373843 3.743789 5.653121 4.769954 2.861082 0.000000 3.692811 1.388919 8.475171 2.869873 5.125382 2.437870 4.884975 4.307673 2.455891 1.424166 6.564893 6.069538 0.000000 4.212320 2.448542 8.769495 2.467142 4.930233 2.811589 5.108002 3.807955 1.399464 2.465698 6.277912 6.428658 1.433625 0.000000 3.749508 8.553767 1.337937 5.167741 2.921181 4.913029 2.465161 4.313320 6.579797 6.116996 2.498569 1.462869 7.346903 7.532381 0.000000 4.243432 8.806522 2.501700 4.931386 2.468405 5.098297 2.821783 3.758307 6.248932 6.445643 1.376112 2.498556 7.494778 7.395492 1.478976 0.000000 3.945694 6.338099 6.308998 2.193433 2.160826 3.463237 3.469999 1.096474 2.787120 4.669764 2.763614 4.648453 4.966354 4.179302 4.979141 4.131429 0.000000 4.633502 4.608258 8.388341 2.174833 4.156510 3.432262 4.942934 2.772736 1.096445 3.930120 5.200643 6.309234 3.448955 2.163041 7.060307 6.508697 2.575480 0.000000 2.572977 2.711742 7.162540 3.464173 4.844640 2.156408 3.993571 4.628132 3.927845 1.094462 6.249248 4.817886 2.203265 3.470090 6.251610 6.814701 5.600992 5.024250 0.000000 4.667440 8.419205 4.649617 4.179107 2.189598 4.942124 3.466727 2.746658 5.194410 6.333990 1.097126 3.957901 7.033400 6.530118 3.497836 2.154372 2.543031 5.117004 7.013164 0.000000 2.621008 7.246052 2.622764 4.864616 3.489753 4.019807 2.155056 4.625444 6.244933 4.859935 3.953520 1.092620 6.249174 6.831329 2.198407 3.488021 5.601919 7.016944 4.658256 5.050441 0.000000 5.308048 2.686270 9.840206 3.457920 5.911501 3.907477 6.182421 4.699739 2.169453 3.456970 7.205754 7.513703 2.191983 1.095904 8.588113 8.379196 4.891777 2.494562 4.378901 7.354532 7.927233 0.000000 5.341206 9.880240 2.759290 5.921606 3.466970 6.176974 3.919621 4.659644 7.186970 7.534421 2.152095 3.487066 8.555469 8.388107 2.211758 1.098200 4.853489 7.344995 7.912811 2.493660 4.387782 9.341121 0.000000 4.936038 1.016209 9.642787 4.864202 6.887151 4.046154 6.316259 6.273306 4.551538 2.656975 8.338225 7.272456 2.101182 3.375612 8.678932 9.094884 7.021659 5.506500 2.496358 8.933678 7.154607 3.700120 10.186572 0.000000 5.733922 1.016077 10.532050 4.854876 7.201824 4.533085 6.975100 6.285203 4.049202 3.366394 8.629678 8.123838 2.099523 2.658740 9.431727 9.590899 6.797521 4.762350 3.724804 9.031382 8.213402 2.462256 10.646574 1.743715 0.000000 5.680509 10.500134 1.044593 7.111735 4.767701 6.882994 4.437375 6.150365 8.510877 8.059322 3.947229 3.307304 9.313284 9.499734 1.974015 2.580643 6.668079 8.921973 8.116706 4.679708 3.651456 10.548811 2.394420 10.579463 11.392198 0.000000 1.6670679 0.2780404 0.2382964 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= 175 176 176 176 176 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 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= 6786 NPrTT= 35346 LenC2= 6097 LenP2D= 20800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.921984446712 -684.892759856494 0.029224590218 -684.643372855757 0.249387000737 -684.977580386616 -0.334207530859 -685.105600238073 -0.128019851456 -685.169623003088 -0.064022765016 -685.178021156354 -0.008398153266 -685.180807986071 -0.002786829717 -685.181455872821 -0.000647886750 -685.181494595757 -0.000038722935 -685.181542149754 -0.000047553998 -685.181543687295 -0.000001537541 -685.181491039957 0.000052647339 -685.181491170813 -0.000000130856 -685.181490962230 0.000000208582 -685.181491358656 -0.000000396426 -685.181491426040 -0.000000067383 -685.181491426926 -0.000000000886 -685.181491426940 -0.000000000014 -685.181491426958 -0.000000000018 -685.181491427 20 6.826613064896e+02 -3.553708763476e+03 1.206754567759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47484296e+00 1.22528839e+00 1.93800064e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003534699 -0.013510454 -0.000004197 -0.015814994 0.008632186 -0.000012518 -0.022001520 -0.032317557 -0.000012723 -0.026529375 0.031428584 0.000018679 -0.027732017 -0.002006025 0.000027934 0.019230376 -0.012559374 0.000027994 -0.000067007 0.024056649 -0.000021960 0.047241398 0.004104657 -0.000016957 0.016996453 -0.001424809 -0.000018457 -0.013803737 -0.014033760 -0.000018534 0.018819224 0.004695211 -0.000013380 -0.037612873 -0.008838002 -0.000009954 0.032773337 -0.022543473 -0.000008872 0.002101486 0.027251062 0.000025954 0.035003996 0.019856808 0.000046033 -0.011829469 -0.026426265 -0.000021073 -0.001224257 0.006511559 -0.000002244 -0.002380222 0.005379469 -0.000001169 -0.002134040 -0.004873524 0.000002106 0.004859070 0.007525358 -0.000002590 -0.001887792 -0.005616178 0.000000702 0.005950853 0.001616489 -0.000000965 -0.009281869 0.002236767 0.000001673 0.002231130 -0.003711249 0.000003153 0.003912398 0.000036610 0.000004103 -0.013285848 0.004529260 0.000007261 0.047241398 0.014225627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.196526836349 -685.196560923643 -0.000034087294 -685.196512088986 0.000048834657 -685.196566788555 -0.000054699569 -685.196580616506 -0.000013827952 -685.196580857687 -0.000000241181 -685.196580909345 -0.000000051657 -685.196580912663 -0.000000003318 -685.196580913527 -0.000000000864 -685.196580913601 -0.000000000074 -685.196580913620 -0.000000000018 -685.196580913626 -0.000000000006 -685.196580914 12 6.818124476567e+02 -3.529558584162e+03 1.195225623127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85938 0.94384 0.91027 0.97538 1.20282 1.26581 0.16005 0.37717 0.45729 1.15903 0.83140 0.81245 0.75897 0.96173 0.97790 1.21468 0.19727 0.22104 0.55559 1.15991 0.83025 0.89455 0.81730 0.90781 1.11397 0.85296 0.06752 0.34029 0.34718 1.17424 0.81399 0.74898 0.39120 0.92632 0.89093 0.82896 -0.13849 -0.27852 0.23358 1.17430 0.81394 0.75464 0.40235 0.93510 0.89393 0.79776 -0.14006 -0.26523 0.21869 1.17443 0.81376 0.77278 0.34666 0.81100 0.91384 0.80814 -0.02007 -0.00443 0.19140 1.17444 0.81376 0.77083 0.34148 0.79931 0.90063 0.83316 -0.01500 -0.01277 0.21534 1.17435 0.81391 0.74920 0.59454 0.92152 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-0.690067 -0.331741 0.408804 0.414584 0.192479 0.178813 -0.470494 -0.397565 -0.574861 -0.368008 -0.481783 0.551471 -0.461045 0.099594 -0.333592 0.257016 0.235699 0.257854 0.231337 0.279747 0.223755 0.225113 0.318467 0.314796 0.203911 0.00000 2.85564815e+00 1.16034459e+00 -7.34978691e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2583 2.9493 -0.0002 7.8347 -71.3182 -84.9155 -99.6454 -20.6814 -0.0030 0.0026 13.9749 0.3775 -14.3524 -20.6814 -0.0030 0.0026 193.9493 10.7961 -0.0494 52.5331 31.7788 -0.0174 -5.2998 -3.5122 -0.0154 -0.0004 -3745.0631 -810.5919 -107.9890 -496.3684 -0.0657 -129.7021 0.0021 0.0478 -0.0182 -947.5740 -921.3154 -189.7122 0.0401 0.0155 3.4410 0 -685.1965809 2.106E-9 2.164E-4 10.3899809,0.2806501,-10.6706311,-15.3761264,-0.0022288,0.0019426 C01 [X(C13H10N2O1)] 2.8556482 1.1603446 -0.0000735 @ 0.000354626 -0.000446668 0.000003486 0.000188766 -0.000081546 -0.000003747 -0.000018947 -0.000033645 -0.000008223 0.000267154 -0.000699388 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AuxInfo=1/0/N:11,9,16,14,8,12,10,5,4,15,13,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:26ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s6;s5;s7;s2s10;s9s13;s3s12;s11s15;s8;s9;s10;s11;s12;s14;s16;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074995 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:11,9,16,14,8,12,10,5,4,15,13,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:26ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s6;s5;s7;s2s10;s9s13;s3s12;s11s15;s8;s9;s10;s11;s12;s14;s16;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3878.inp" -scrdir="/scratch/" chk=000074995-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 000074995 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000689 0.000218 0.005565 0.001094 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.532552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.3239622068 180 424 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 200.1518999999999 AuxInfo=1/0/N:11,9,16,14,8,12,10,5,4,15,13,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:26ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s6;s5;s7;s2s10;s9s13;s3s12;s11s15;s8;s9;s10;s11;s12;s14;s16;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821682 0.000000 4.798532 9.614730 0.000000 2.469207 4.258769 6.454695 0.000000 2.487865 6.479576 4.258011 2.464066 0.000000 1.401533 3.709809 6.069739 1.434147 2.843508 0.000000 1.421652 6.117092 3.662023 2.859487 1.462407 2.448717 0.000000 2.849295 5.696519 5.649138 1.439314 1.393200 2.471756 2.470983 0.000000 3.736542 3.722761 7.875089 1.425027 3.792560 2.436739 4.281970 2.533830 0.000000 2.380504 2.441241 7.175943 2.485236 4.242446 1.399904 3.697253 3.774896 2.833676 0.000000 3.781424 7.926279 3.740432 3.822917 1.452194 4.292967 2.474855 2.511915 5.044231 5.690218 0.000000 2.390800 7.210258 2.408252 4.232277 2.495498 3.679348 1.373843 3.743789 5.653121 4.769954 2.861081 0.000000 3.692812 1.388919 8.475171 2.869873 5.125382 2.437871 4.884974 4.307673 2.455891 1.424166 6.564893 6.069539 0.000000 4.212321 2.448541 8.769495 2.467142 4.930233 2.811590 5.108002 3.807955 1.399464 2.465698 6.277911 6.428659 1.433626 0.000000 3.749507 8.553766 1.337937 5.167741 2.921181 4.913029 2.465161 4.313320 6.579798 6.116996 2.498569 1.462868 7.346903 7.532381 0.000000 4.243432 8.806522 2.501700 4.931386 2.468405 5.098297 2.821783 3.758306 6.248932 6.445643 1.376112 2.498555 7.494778 7.395492 1.478976 0.000000 3.945694 6.338098 6.308998 2.193433 2.160826 3.463236 3.469999 1.096474 2.787120 4.669763 2.763614 4.648452 4.966354 4.179301 4.979141 4.131429 0.000000 4.633502 4.608258 8.388341 2.174833 4.156510 3.432262 4.942934 2.772736 1.096445 3.930119 5.200643 6.309235 3.448956 2.163041 7.060307 6.508697 2.575480 0.000000 2.572976 2.711743 7.162540 3.464173 4.844640 2.156407 3.993570 4.628131 3.927844 1.094462 6.249247 4.817886 2.203265 3.470090 6.251610 6.814700 5.600991 5.024249 0.000000 4.667440 8.419204 4.649617 4.179107 2.189598 4.942123 3.466728 2.746658 5.194410 6.333990 1.097126 3.957901 7.033400 6.530117 3.497836 2.154373 2.543030 5.117004 7.013163 0.000000 2.621007 7.246052 2.622764 4.864616 3.489754 4.019807 2.155056 4.625444 6.244933 4.859936 3.953520 1.092620 6.249174 6.831330 2.198406 3.488021 5.601919 7.016944 4.658256 5.050441 0.000000 5.308048 2.686270 9.840206 3.457920 5.911501 3.907477 6.182421 4.699739 2.169453 3.456969 7.205753 7.513703 2.191983 1.095903 8.588113 8.379196 4.891777 2.494562 4.378900 7.354532 7.927232 0.000000 5.341206 9.880239 2.759290 5.921606 3.466970 6.176974 3.919621 4.659644 7.186970 7.534421 2.152095 3.487066 8.555469 8.388107 2.211759 1.098201 4.853488 7.344995 7.912810 2.493660 4.387782 9.341121 0.000000 4.936038 1.016209 9.642787 4.864202 6.887151 4.046155 6.316259 6.273305 4.551538 2.656975 8.338224 7.272456 2.101181 3.375612 8.678932 9.094884 7.021659 5.506500 2.496359 8.933678 7.154607 3.700119 10.186572 0.000000 5.733922 1.016078 10.532050 4.854876 7.201824 4.533086 6.975100 6.285203 4.049202 3.366394 8.629677 8.123838 2.099523 2.658740 9.431727 9.590899 6.797521 4.762350 3.724805 9.031382 8.213402 2.462256 10.646574 1.743715 0.000000 5.680509 10.500133 1.044593 7.111735 4.767701 6.882993 4.437375 6.150364 8.510878 8.059322 3.947229 3.307304 9.313284 9.499734 1.974015 2.580643 6.668079 8.921973 8.116705 4.679708 3.651456 10.548810 2.394420 10.579463 11.392198 0.000000 C13H10N2O 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 0 200.1518999999999 AuxInfo=1/0/N:11,9,16,14,8,12,10,5,4,15,13,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:26ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s6;s5;s7;s2s10;s9s13;s3s12;s11s15;s8;s9;s10;s11;s12;s14;s16;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6670681 0.2780404 0.2382964 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= 6786 NPrTT= 35346 LenC2= 6097 LenP2D= 20800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.942627382176 -684.892457190882 0.050170191294 -684.688473493700 0.203983697181 -684.915702227122 -0.227228733422 -685.135162370175 -0.219460143052 -685.178925077620 -0.043762707445 -685.192574542031 -0.013649464410 -685.195466409830 -0.002891867799 -685.196573428562 -0.001107018732 -685.196579548621 -0.000006120059 -685.196635117588 -0.000055568967 -685.196637809621 -0.000002692033 -685.196580255047 0.000057554574 -685.196576809752 0.000003445295 -685.196580645716 -0.000003835964 -685.196580617050 0.000000028666 -685.196580687658 -0.000000070608 -685.196580691985 -0.000000004328 -685.196580692408 -0.000000000422 -685.196580692410 -0.000000000003 -685.196580692414 -0.000000000004 -685.196580692 21 6.818124531314e+02 -3.529558648119e+03 1.195225652088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 4160749568 MDV= 4027940756 LenX= 4027940756 LenY= 4027907915 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= 16290 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 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= 8.49D-15 1.23D-09 XBig12= 4.30D+03 6.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.12D+03 5.81D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 5.13D+00 2.66D-01. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 3.51D-03 5.66D-03. 67 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 3.56D-07 8.39D-05. 14 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 6.53D-11 7.64D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 5.20D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.020 18.996 160.812 -0.009 0.003 61.435 1333.984 200.865 398.329 -0.031 -0.001 91.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957S Tue Jun 6 10:58:12 2017 -18.82088 -14.03221 -13.95822 -9.98481 -9.97606 -9.97175 -9.93613 -9.92988 -9.92781 -9.92757 -9.92455 -9.91755 -9.91651 -9.91493 -9.90888 -9.89074 -1.00385 -0.86478 -0.80895 -0.78940 -0.77125 -0.71770 -0.70701 -0.67536 -0.66165 -0.59719 -0.58974 -0.57238 -0.54366 -0.52713 -0.50265 -0.48910 -0.46243 -0.45316 -0.43802 -0.41470 -0.40708 -0.40295 -0.39446 -0.38879 -0.37509 -0.36577 -0.35471 -0.34642 -0.33873 -0.32674 -0.31763 -0.30792 -0.28771 -0.27690 -0.24436 -0.22332 -0.20156 -0.18734 -0.16296 -0.10041 -0.04723 -0.03001 -0.02488 0.02509 0.04020 0.05662 0.08458 0.09101 0.09596 0.10249 0.10440 0.11925 0.12432 0.13526 0.14022 0.15296 0.16536 0.17150 0.18539 0.20177 0.21342 0.21566 0.22430 0.23537 0.24516 0.24582 0.25753 0.27549 0.27582 0.28698 0.29122 0.30296 0.31244 0.31791 0.32189 0.33139 0.33426 0.34239 0.35940 0.35984 0.36524 0.37053 0.37195 0.37515 0.37871 0.39012 0.39399 0.40325 0.40807 0.41771 0.42855 0.43291 0.43882 0.44892 0.45039 0.45898 0.46525 0.48529 0.48578 0.49299 0.51380 0.51413 0.55564 0.55578 0.58614 0.59023 0.60097 0.61346 0.62490 0.63754 0.65464 0.67586 0.69640 0.71367 0.72949 0.73909 0.77661 0.80031 0.81617 0.82430 0.86075 0.87458 0.89755 0.93255 0.93575 0.95938 0.97526 0.98262 0.99178 0.99571 1.00393 1.02623 1.05959 1.07247 1.08112 1.13334 1.16316 1.17207 1.18480 1.22358 1.31099 1.34590 1.36163 1.40143 1.43417 1.44990 1.48496 1.77331 22.23999 22.40668 22.50222 22.54273 22.56188 22.57922 22.58748 22.65544 22.70056 22.71850 22.74596 22.76814 22.78240 31.47020 31.55497 41.54319 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 N N C C C C C C C C C C C C C H H H H H H H H H H -0.284289 -0.690066 -0.331740 0.408789 0.414591 0.192492 0.178812 -0.470495 -0.397562 -0.574860 -0.368011 -0.481780 0.551484 -0.461060 0.099584 -0.333585 0.257016 0.235698 0.257853 0.231336 0.279748 0.223758 0.225112 0.318467 0.314796 0.203912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.284289 -0.056803 -0.127828 0.408789 0.414591 0.192492 0.178812 -0.213479 -0.161864 -0.317008 -0.136675 -0.202032 0.551484 -0.237301 0.099584 -0.108473 0.00000 2.84637315e+00 1.18295041e+00 -7.31301701e-05 4.19020314e+02 1.89960347e+01 1.60811820e+02 -8.87938625e-03 2.53751095e-03 6.14351860e+01 -0.0012 -0.0010 -0.0003 3.7275 6.5080 7.3985 59.8903 82.9975 171.5477 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 59.8897 82.9909 171.5470 175.6311 193.9954 250.9463 302.9831 303.5252 333.4580 401.4706 404.1437 409.9588 427.1694 435.5634 456.8790 461.9843 475.5933 564.1686 583.2048 614.9790 615.1213 632.7567 702.5607 723.8005 742.2393 743.8281 767.8529 804.3640 829.2193 835.4327 837.9657 858.6245 873.3357 899.7084 901.7691 944.4732 952.9527 965.0954 1038.7566 1083.2880 1106.5328 1138.0865 1160.2928 1177.1427 1196.6422 1243.9255 1259.4016 1294.1584 1334.7482 1349.2398 1386.5334 1402.6789 1433.4908 1464.0218 1498.9482 1523.9323 1549.3051 1568.8171 1598.4051 1622.9924 1646.3346 1665.6534 3109.3010 3124.7584 3131.2966 3136.0561 3147.8671 3156.8723 3181.9266 3284.3149 3561.3829 3701.3901 6.3968 4.6173 5.1504 4.5885 4.3806 6.3383 4.9986 4.4615 7.2718 3.6417 1.0766 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