Gaussian 09 GINC-KIMIK2070 CBGUSER 000155138 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.0776 0 1 AuxInfo=1/0/N:3,5,4,7,8,6,2,1/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4228.inp" -scrdir="/scratch/" chk=000155138.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 6 7 18 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 1.4674 1.464 1.0202 1.1603 1.526 1.5242 1.0956 1.0969 1.5354 1.0989 1.0974 1.5264 1.0958 1.0974 1.4721 1.0979 1.0969 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 8 1 1 1 5 5 16 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 18 18 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 8 15 8 15 15 5 16 17 16 17 17 111.7676 109.5047 108.7992 110.4737 110.0738 109.4902 110.084 109.5438 107.1105 111.4005 109.1039 109.3281 110.2875 110.2101 106.3745 111.1487 109.7587 109.4512 109.8122 109.6105 106.9659 110.8819 109.6601 109.0464 109.7615 109.13 108.3132 111.6125 110.0244 108.7959 110.2313 109.0897 106.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 2 2 8 8 6 6 11 11 -1 -2 180.0055 estimate D2E/DX2|estimate D2E/DX2 180.003 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 7 7 7 18 18 18 6 6 6 18 18 18 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 8 15 4 8 15 5 16 17 5 16 17 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 8 15 1 8 15 1 8 15 1 16 17 1 16 17 1 16 17 -58.157 -179.5277 62.0266 -178.7916 59.8377 -58.608 58.5553 -64.1476 178.982 179.6002 56.8973 -59.973 -52.5298 69.4657 -174.5804 -174.3123 -52.3168 63.6371 68.196 -169.8084 -53.8546 52.363 174.0384 -68.8527 174.1395 -64.1851 52.9238 -68.3309 53.3446 170.4535 55.3364 176.6474 -64.7974 -65.9718 55.3392 173.8945 176.8756 -61.8134 56.7418 -55.496 67.0885 -175.7505 -177.1403 -54.5558 62.6053 65.6262 -171.7892 -54.6282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2296 LenP2D= 8660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.84D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00561 0.00652 0.00740 0.01364 0.02418 0.03122 0.04175 0.04435 0.04536 0.04780 0.05094 0.05286 0.05639 0.06028 0.06338 0.06628 0.07783 0.07844 0.07997 0.08095 0.08366 0.08892 0.09316 0.10279 0.11947 0.12160 0.14162 0.16630 0.18189 0.22297 0.27559 0.28912 0.29087 0.29392 0.33646 0.33730 0.33887 0.33948 0.34007 0.34078 0.34144 0.34170 0.34434 0.34814 0.35329 0.35880 0.43906 1.19099 RFO step: Lambda=-9.02505546D-07. 1 2 3 0.00125823 0.00000129 0.00000000 0.00000322 0.00000302 0.00000302 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.80609 2.80262 1.94261 2.25395 2.92207 2.92335 2.08937 2.09757 2.94293 2.08782 2.08865 2.91620 2.09071 2.09061 2.79379 2.12198 2.11635 2.08729 1.96580 1.96173 1.97518 1.93597 1.91562 1.90850 1.92955 1.90923 1.86347 1.91354 1.92348 1.93680 1.88713 1.91139 1.89069 1.92689 1.92857 1.91375 1.91297 1.89690 1.88398 1.90750 1.92200 1.95600 1.94311 1.86984 1.86497 1.91617 1.95909 1.88546 1.89670 1.92662 1.87965 3.14560 3.15837 -1.07054 3.07294 0.99947 2.95656 0.81686 -1.25662 1.06018 -1.05139 -3.12115 -2.97389 1.19773 -0.87203 -0.95960 1.11560 -3.07326 -3.09695 -1.02175 1.07257 1.14752 -3.06046 -0.96614 0.95218 3.07129 -1.13731 3.08141 -1.08266 0.99192 -1.15451 0.96461 3.03919 0.99901 3.12605 -1.12391 -1.09849 1.02855 3.06178 3.12794 -1.02820 1.00502 -0.97793 1.17083 -3.05465 -3.10627 -0.95751 1.10020 1.12170 -3.01273 -0.95502 -0.00025 -0.00029 -0.00008 0.00027 0.00001 0.00004 0.00006 0.00008 -0.00005 0.00008 0.00008 0.00004 0.00005 0.00009 0.00002 0.00018 0.00021 0.00009 0.00007 -0.00003 0.00002 -0.00009 0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00006 0.00002 -0.00013 -0.00002 0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00010 0.00002 -0.00006 0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00008 -0.00028 -0.00010 -0.00022 0.00015 0.00016 0.00001 0.00016 -0.00033 0.00019 0.00004 -0.00003 0.00001 0.00015 -0.00021 0.00010 0.00025 0.00003 0.00025 0.00007 -0.00012 0.00012 -0.00023 0.00019 -0.00012 0.00011 -0.00008 0.00067 0.00001 -0.00040 0.00064 -0.00011 -0.00080 0.00029 -0.00007 0.00004 -0.00004 0.00020 -0.00043 0.00059 0.00011 0.00014 -0.00083 0.00003 -0.00008 0.00061 0.00026 0.00011 0.00007 -0.00053 -0.00056 -0.00040 0.00046 0.00132 0.00190 0.00183 0.00126 0.00183 0.00176 -0.00097 -0.00165 -0.00119 -0.00080 -0.00149 -0.00102 0.00127 0.00248 0.00122 0.00149 0.00270 0.00145 0.00161 0.00282 0.00156 -0.00116 -0.00106 -0.00161 -0.00145 -0.00135 -0.00189 -0.00155 -0.00145 -0.00200 -0.00121 -0.00121 -0.00173 -0.00200 -0.00200 -0.00252 -0.00135 -0.00135 -0.00187 0.00068 0.00144 0.00049 0.00060 0.00135 0.00041 0.00103 0.00178 0.00084 -0.00111 -0.00105 -0.00024 0.00031 -0.00002 0.00005 0.00015 0.00008 0.00007 0.00006 0.00021 0.00008 0.00013 0.00010 0.00018 0.00047 0.00043 0.00023 0.00065 0.00077 0.00122 -0.00001 -0.00027 0.00003 0.00000 0.00011 0.00016 -0.00003 0.00012 -0.00002 0.00023 -0.00038 0.00009 -0.00003 -0.00013 0.00006 -0.00030 0.00021 0.00020 -0.00023 0.00039 0.00046 -0.00041 -0.00030 0.00007 -0.00018 0.00046 0.00022 -0.00035 0.00005 -0.00020 0.00028 0.00023 -0.00030 0.00011 -0.00054 -0.00324 -0.00283 -0.00347 0.00023 0.00050 0.00033 0.00296 0.00322 0.00305 0.00019 0.00053 0.00070 0.00039 0.00072 0.00090 0.00034 0.00067 0.00085 -0.00028 -0.00076 -0.00056 -0.00063 -0.00111 -0.00091 -0.00038 -0.00086 -0.00066 -0.00018 -0.00012 -0.00043 -0.00045 -0.00038 -0.00069 -0.00047 -0.00041 -0.00072 0.00035 0.00058 0.00016 0.00073 0.00096 0.00054 0.00054 0.00077 0.00035 -0.00118 -0.00132 -0.00034 0.00009 0.00013 0.00021 0.00016 0.00024 -0.00026 0.00025 0.00025 0.00004 0.00013 0.00025 -0.00003 0.00056 0.00068 0.00026 0.00089 0.00082 0.00108 0.00011 -0.00049 0.00022 -0.00012 0.00022 0.00007 0.00064 0.00012 -0.00042 0.00086 -0.00049 -0.00070 0.00026 -0.00020 0.00009 -0.00034 0.00040 -0.00023 0.00036 0.00050 0.00060 -0.00124 -0.00027 -0.00001 0.00043 0.00071 0.00033 -0.00028 -0.00048 -0.00076 -0.00012 0.00069 0.00102 0.00200 0.00129 -0.00199 -0.00101 -0.00172 -0.00074 -0.00116 -0.00086 0.00216 0.00173 0.00203 0.00147 0.00300 0.00193 0.00188 0.00342 0.00235 0.00195 0.00349 0.00241 -0.00144 -0.00182 -0.00217 -0.00208 -0.00246 -0.00280 -0.00193 -0.00231 -0.00265 -0.00139 -0.00133 -0.00216 -0.00244 -0.00238 -0.00321 -0.00182 -0.00176 -0.00259 0.00104 0.00202 0.00066 0.00133 0.00231 0.00095 0.00157 0.00255 0.00119 2.80490 2.80130 1.94227 2.25404 2.92219 2.92356 2.08953 2.09781 2.94267 2.08807 2.08890 2.91624 2.09085 2.09086 2.79376 2.12254 2.11704 2.08755 1.96669 1.96255 1.97627 1.93608 1.91512 1.90872 1.92943 1.90945 1.86354 1.91418 1.92360 1.93638 1.88799 1.91090 1.88999 1.92715 1.92837 1.91384 1.91263 1.89731 1.88375 1.90786 1.92250 1.95660 1.94187 1.86956 1.86496 1.91660 1.95980 1.88579 1.89642 1.92614 1.87890 3.14548 3.15905 -1.06951 3.07494 1.00076 2.95458 0.81585 -1.25833 1.05944 -1.05255 -3.12202 -2.97173 1.19947 -0.87000 -0.95814 1.11860 -3.07134 -3.09507 -1.01833 1.07492 1.14947 -3.05697 -0.96373 0.95074 3.06947 -1.13948 3.07933 -1.08512 0.98912 -1.15644 0.96230 3.03653 0.99762 3.12472 -1.12607 -1.10093 1.02617 3.05856 3.12612 -1.02996 1.00243 -0.97689 1.17285 -3.05400 -3.10493 -0.95520 1.10115 1.12327 -3.01018 -0.95384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000066 0.004859 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501715e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 6 7 18 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 1.4849 1.4831 1.028 1.1927 1.5463 1.547 1.1056 1.11 1.5573 1.1048 1.1053 1.5432 1.1064 1.1063 1.4784 1.1229 1.1199 1.1045 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001 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 6 6 7 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 8 1 1 1 5 5 16 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 18 18 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 8 15 8 15 15 5 16 17 16 17 17 112.6318 112.3989 113.1697 110.9229 109.7568 109.3489 110.5553 109.3909 106.7688 109.6377 110.207 110.9704 108.1243 109.5144 108.3288 110.4025 110.4987 109.6499 109.6052 108.6846 107.944 109.2914 110.1224 112.0705 111.3321 107.1338 106.8549 109.7884 112.2476 108.0292 108.6727 110.387 107.6962 -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 = 0.0|-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 A34 2 8 6 11 -1 180.2295 -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 7 7 7 18 18 18 6 6 6 18 18 18 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 8 15 4 8 15 5 16 17 5 16 17 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 8 15 1 8 15 1 8 15 1 16 17 1 16 17 1 16 -61.3372 176.0665 57.2654 169.3987 46.8024 -71.9988 60.7437 -60.2403 -178.829 -170.3911 68.6249 -49.9638 -54.9811 63.9193 -176.0851 -177.4422 -58.5417 61.4539 65.748 -175.3515 -55.3559 54.5559 175.9722 -65.163 176.552 -62.0317 56.8331 -66.1484 55.2679 174.1327 57.2392 179.1095 -64.3952 -62.9388 58.9315 175.4269 179.218 -58.9118 57.5836 -56.0312 67.0836 -175.0187 -177.976 -54.8612 63.0366 64.2686 -172.6166 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.0776 AuxInfo=1/0/N:3,5,4,7,8,6,2,1/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.417970 0.000000 2.919271 4.906921 0.000000 2.473266 3.467093 1.525962 0.000000 2.473680 5.361277 1.524218 2.505772 0.000000 1.467426 2.632454 2.529011 1.535415 2.908600 0.000000 1.463979 4.808469 2.516299 2.896517 1.526356 2.426915 0.000000 2.402940 1.160315 3.817832 2.460317 4.253775 1.472139 3.717259 0.000000 3.894472 5.618789 1.095631 2.162558 2.161153 3.477514 3.465235 4.612716 0.000000 3.366772 5.288448 1.096895 2.156075 2.155230 2.833366 2.823291 4.179787 1.763734 0.000000 2.782520 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15938 0.83090 0.83735 0.79084 0.91589 0.91140 1.21941 0.08754 0.10075 0.44163 1.16036 0.82966 0.94816 0.73312 1.07621 0.82025 0.84527 0.15533 0.21214 0.20756 1.17424 0.81425 0.72409 0.60756 0.86661 0.89778 0.91824 0.08330 0.15012 0.19271 1.17425 0.81422 0.72656 0.60866 0.87773 0.87349 0.92990 0.07443 0.12866 0.20773 1.17424 0.81426 0.72603 0.59311 0.90748 0.85850 0.91886 0.15030 0.03789 0.18200 1.17429 0.81411 0.73603 0.56696 0.83137 0.86740 0.93587 0.02008 0.01722 0.11785 1.17428 0.81425 0.73342 0.61657 0.79693 0.93063 0.92818 0.05964 0.17511 0.21676 1.17462 0.81361 0.78670 0.31373 0.95269 0.78884 0.79341 0.14188 0.22586 0.21435 0.51868 0.24942 0.51823 0.28146 0.51288 0.25340 0.51640 0.26328 0.51777 0.28123 0.51526 0.26619 0.51653 0.25184 0.52173 0.29384 0.51999 0.24884 0.51262 0.21744 -4.3247 -0.0168 1.9340 4.7375 -61.2613 -44.7152 -48.5787 -0.1764 2.4027 -2.1911 -9.7429 6.8032 2.9397 -0.1764 2.4027 -2.1911 -41.1508 -7.6017 -0.7781 5.4213 -2.4885 3.5467 5.2581 1.5663 1.2461 -0.3320 -1135.9949 -311.7672 -98.4793 -1.3573 17.0397 -0.9630 -0.6318 0.5182 0.0827 -209.4539 -177.0029 -74.9793 1.2631 4.1859 -0.5359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:3,5,4,7,8,6,2,1/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.480063 0.000000 2.910093 4.984630 0.000000 2.481580 3.546845 1.546290 0.000000 2.476005 5.464766 1.546969 2.548056 0.000000 1.484918 2.671086 2.536704 1.557330 2.946572 0.000000 1.483083 4.889270 2.537518 2.951220 1.543185 2.469698 0.000000 2.429234 1.192739 3.855551 2.507202 4.315324 1.478411 3.763995 0.000000 3.906143 5.728775 1.105646 2.183870 2.194687 3.500543 3.502789 4.677361 0.000000 3.345291 5.317818 1.109989 2.181838 2.182979 2.815546 2.825429 4.177048 1.778392 0.000000 2.729022 3.587479 2.189031 1.104828 2.828034 2.171728 3.350675 2.730278 2.515809 3.099442 0.000000 3.436854 3.600113 2.199073 1.105265 3.514279 2.190170 3.947786 2.751939 2.546269 2.503472 1.791723 0.000000 3.432225 6.525465 2.194500 3.511313 1.106357 3.938518 2.179721 5.358285 2.556147 2.497458 3.849582 4.362910 0.000000 2.744881 5.574817 2.183580 2.830935 1.106304 3.367278 2.167759 4.523769 2.510026 3.095936 2.662424 3.850213 1.789444 0.000000 2.172315 3.178914 2.778350 2.171763 3.334970 1.122904 2.748526 2.099835 3.788992 2.592683 3.079183 2.476663 4.133837 4.032391 0.000000 2.170591 5.246992 2.826409 3.386037 2.177681 2.772286 1.119926 4.110685 3.837897 2.657299 4.056600 4.198686 2.470910 3.085380 2.576599 0.000000 2.105604 5.568900 3.500379 3.940281 2.188382 3.406257 1.104547 4.532243 4.350739 3.844399 4.151333 4.983640 2.542816 2.475093 3.748140 1.796186 0.000000 1.027986 3.434546 3.901422 3.395255 3.393492 2.103585 2.110925 2.591041 4.922545 4.214823 3.623089 4.249750 4.250325 3.644309 2.580368 2.568433 2.385273 0.000000 4.3102266 1.3934651 1.1227764 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2294 LenP2D= 8636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.98D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -343.471261023147 -343.488505853501 -0.017244830355 -343.593792914379 -0.105287060878 -343.573860220790 0.019932693589 -343.631791082565 -0.057930861775 -343.633793519707 -0.002002437142 -343.633828567718 -0.000035048011 -343.633831094112 -0.000002526394 -343.633797314138 0.000033779973 -343.633797417367 -0.000000103229 -343.633797385496 0.000000031871 -343.633797431522 -0.000000046026 -343.633797437618 -0.000000006096 -343.633797437644 -0.000000000026 -343.633797437648 -0.000000000004 -343.633797438 15 3.423113083439e+02 -1.529417336765e+03 4.781405875522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13746965. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70147402e+00 -6.62344634e-03 7.60909815e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001653291 -0.005073484 -0.011536478 0.069799247 0.001176968 -0.017070485 -0.001167628 0.000284229 0.001562510 -0.000496087 0.010827094 -0.003255758 -0.004446010 -0.000646496 -0.001470405 0.006690887 0.002160748 -0.006543082 -0.007706732 -0.002899882 -0.005153925 -0.063747716 -0.002016600 0.018146922 -0.002031864 0.005838037 -0.001765450 -0.001776049 0.000943672 0.008039783 0.002605130 -0.003584245 -0.004354351 0.004926601 0.002813394 0.003277290 -0.006698395 -0.002143672 0.001840365 0.001519972 -0.001561962 -0.006048724 0.001092702 0.006393775 0.015296168 -0.006743294 0.001659866 0.014598451 -0.000903904 -0.005949743 -0.002781661 0.007429850 -0.008221699 -0.002781169 0.069799247 0.014312615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -343.640900131669 -343.640998017482 -0.000097885813 -343.640995467576 0.000002549906 -343.640999401039 -0.000003933463 -343.641000555947 -0.000001154908 -343.641010507857 -0.000009951910 -343.641010587972 -0.000000080115 -343.641010581888 0.000000006084 -343.641010595845 -0.000000013956 -343.641010596395 -0.000000000550 -343.641010596593 -0.000000000197 -343.641010596594 -0.000000000001 -343.641010597 12 3.418041855724e+02 -1.520166435131e+03 4.738618317710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13746216. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O O 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 -14.016594 -13.999588 -9.975997 -9.947836 -9.931908 -9.911002 -9.906004 -9.900964 -0.855659 -0.831502 -0.725162 -0.710690 -0.607732 -0.580941 -0.513817 -0.497423 -0.445698 -0.424439 -0.399411 -0.384140 -0.378513 -0.370552 -0.327430 -0.312516 -0.303944 -0.296824 -0.294361 -0.289459 -0.281629 -0.187224 -0.022631 -0.011163 0.057093 0.086065 0.088470 0.095323 0.108603 0.120150 0.138354 0.146739 0.150936 0.159733 0.170342 0.188417 0.191169 0.196982 0.202981 0.216354 0.238923 0.266128 0.271967 0.278641 0.294507 0.306122 0.313376 0.339075 0.356086 0.380286 0.384857 0.390711 0.409161 0.428897 0.442909 0.452628 0.472551 0.499222 0.529614 0.570836 0.590736 0.635643 0.666116 0.709011 0.782598 0.801538 0.843242 0.883146 0.931635 0.956539 0.968175 0.984026 1.030622 1.062015 1.096501 1.106763 1.150915 1.167742 1.184029 1.191584 1.291677 1.373478 1.426169 1.491716 22.423006 22.534057 22.576480 22.624991 22.646701 22.658669 31.479431 31.500201 22.047907 22.048956 15.959499 15.948228 15.959240 15.957495 15.958297 15.957923 1.779325 2.153119 1.469293 1.495534 1.562365 1.436394 1.257862 1.233477 1.191596 1.160293 1.128318 1.175845 1.211384 1.257785 1.149386 1.628587 1.489487 1.200901 1.508191 1.472788 1.446414 1.656203 1.843082 1.756979 1.247120 1.030730 1.256858 1.105754 1.152932 1.343995 1.170748 1.483171 1.403381 1.364906 1.323946 1.286700 1.270499 1.402795 1.397391 1.437343 1.723924 1.408960 1.301104 1.268606 1.751658 1.337597 1.390464 1.842638 1.659014 1.543665 1.893794 1.764505 1.890722 2.117831 2.089106 2.178030 1.898751 1.882771 2.034943 2.137742 1.781811 1.891297 1.849229 2.292427 2.950906 2.701853 2.998857 3.507234 3.120461 3.025164 3.101017 3.043688 2.899671 2.794231 2.571496 2.661431 2.676405 2.752007 2.917091 2.736623 3.476278 3.056064 2.884012 3.733563 57.416564 57.418072 57.404329 57.397750 57.385145 57.370520 80.062549 80.071153 3.418041855724D+02 PT429.100S 2017-08-31T22:38:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C H H H H H H H H H H -0.295091 0.011947 -0.428901 -0.415609 -0.362668 -0.081184 -0.445781 -0.205683 0.231900 0.200312 0.233722 0.220314 0.201001 0.218551 0.231622 0.184430 0.231170 0.269949 0.00000 -9.91100 -9.90600 -9.90096 -0.85566 -0.83150 -0.72516 -0.71069 -0.60773 -0.58094 -0.51382 -0.49742 -0.44570 -0.42444 -0.39941 -0.38414 -0.37851 -0.37055 -0.32743 -0.31252 -0.30394 -0.29682 -0.29436 -0.28946 -0.28163 -0.18722 -0.02263 -0.01116 0.05709 0.08607 0.08847 0.09532 0.10860 0.12015 0.13835 0.14674 0.15094 0.15973 0.17034 0.18842 0.19117 0.19698 0.20298 0.21635 0.23892 0.26613 0.27197 0.27864 0.29451 0.30612 0.31338 0.33907 0.35609 0.38029 0.38486 0.39071 0.40916 0.42890 0.44291 0.45263 0.47255 0.49922 0.52961 0.57084 0.59074 0.63564 0.66612 0.70901 0.78260 0.80154 0.84324 0.88315 0.93163 0.95654 0.96817 0.98403 1.03062 1.06202 1.09650 1.10676 1.15092 1.16774 1.18403 1.19158 1.29168 1.37348 1.42617 1.49172 22.42301 22.53406 22.57648 22.62499 22.64670 22.65867 31.47943 31.50020 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 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-0.99564 0.59767 -0.55108 0.49215 0.04483 -0.22178 -0.37778 -0.00316 -0.39727 -0.18917 -0.26697 0.39654 -0.01668 0.34937 -0.06412 -0.04746 0.03515 0.01082 -0.00407 0.05306 -0.02130 -0.04231 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15937 0.83099 0.83172 0.78964 0.90658 0.91323 1.21885 0.09943 0.12151 0.46171 1.16045 0.82962 0.95374 0.75421 1.05865 0.81218 0.83616 0.16142 0.22358 0.22170 1.17430 0.81427 0.72310 0.62435 0.85730 0.89006 0.90898 0.08615 0.15477 0.17997 1.17431 0.81422 0.72728 0.62033 0.86736 0.86524 0.92240 0.07945 0.12612 0.19756 1.17429 0.81427 0.72569 0.60712 0.89907 0.84869 0.91200 0.14532 0.04223 0.18128 1.17435 0.81414 0.73451 0.57517 0.82098 0.85808 0.92576 0.00961 0.01716 0.12225 1.17435 0.81427 0.73238 0.63096 0.78301 0.92244 0.91811 0.06077 0.16769 0.21776 1.17467 0.81366 0.78995 0.33898 0.94601 0.77746 0.77735 0.12791 0.23192 0.22107 0.51448 0.25808 0.51264 0.29359 0.51022 0.26240 0.51312 0.27308 0.51349 0.29097 0.51158 0.27391 0.50588 0.27405 0.51198 0.30711 0.51601 0.26070 0.50394 0.21782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C H H H H H H H H H H -0.333036 -0.011708 -0.413243 -0.394275 -0.349967 -0.052020 -0.421742 -0.198954 0.227445 0.193767 0.227385 0.213798 0.195540 0.214509 0.220067 0.180910 0.223286 0.278237 0.00000 -1.67032692e+00 -5.61339236e-02 6.11003892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2455 -0.1427 1.5530 4.5229 -61.7546 -44.5347 -48.8812 -0.0859 1.5961 -1.3063 -10.0311 7.1888 2.8423 -0.0859 1.5961 -1.3063 -44.0387 -8.9524 -2.9284 5.5879 -2.2169 1.2791 5.2973 1.7396 -0.9726 -0.0521 -1179.6046 -313.3623 -100.0827 1.8935 4.3815 -1.0770 2.7067 -5.4735 0.1314 -215.0673 -182.4778 -77.0835 1.1450 1.6580 -0.0824 0 -343.6410106 7.812E-9 1.402E-4 -7.4578895,5.3447176,2.1131719,-0.063897,1.1866936,-0.9711653 C01 [X(C6H10N2)] -1.6703269 -0.0561339 0.6110039 @ -0.000184216 0.000111703 0.000331456 0.000269678 0.000016553 -0.000049913 -0.000015431 0.000012948 0.000030056 0.000023344 -0.000217270 -0.000011056 0.000062034 -0.000055069 0.000020494 -0.000177913 -0.000332714 -0.000237242 0.000492649 0.000134917 -0.000271428 -0.000263164 0.000103763 -0.000018600 -0.000001226 0.000040542 -0.000065468 -0.000029596 0.000029425 0.000074479 0.000010151 0.000101227 -0.000083330 0.000039443 0.000057596 0.000029881 -0.000041289 -0.000030015 0.000041757 -0.000047635 0.000010219 -0.000083591 0.000018472 0.000067040 0.000173694 -0.000104245 -0.000045822 0.000203253 -0.000048942 -0.000077533 -0.000003946 -0.000002114 0.000072492 -0.000080495 100.0776 AuxInfo=1/0/N:3,5,4,7,8,6,2,1/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000155138 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:3,5,4,7,8,6,2,1/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21765.inp" -scrdir="/scratch/" chk=000155138-Freq.chk nprocshared=8 mem=21GB #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 000155138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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| 0.000495 0.000142 0.006447 0.002261 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.556902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 360.8594133250 100 232 100 30 30 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:3,5,4,7,8,6,2,1/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.480062 0.000000 2.910093 4.984630 0.000000 2.481580 3.546845 1.546290 0.000000 2.476005 5.464766 1.546969 2.548056 0.000000 1.484917 2.671087 2.536703 1.557330 2.946571 0.000000 1.483083 4.889271 2.537518 2.951220 1.543185 2.469699 0.000000 2.429234 1.192739 3.855551 2.507202 4.315324 1.478411 3.763996 0.000000 3.906143 5.728776 1.105647 2.183870 2.194687 3.500544 3.502790 4.677362 0.000000 3.345291 5.317817 1.109988 2.181838 2.182979 2.815546 2.825429 4.177048 1.778392 0.000000 2.729022 3.587479 2.189031 1.104829 2.828033 2.171728 3.350675 2.730279 2.515809 3.099441 0.000000 3.436853 3.600113 2.199073 1.105264 3.514279 2.190169 3.947786 2.751939 2.546269 2.503471 1.791723 0.000000 3.432226 6.525465 2.194500 3.511313 1.106358 3.938519 2.179721 5.358286 2.556147 2.497458 3.849582 4.362911 0.000000 2.744881 5.574817 2.183580 2.830935 1.106303 3.367277 2.167758 4.523769 2.510026 3.095936 2.662424 3.850213 1.789445 0.000000 2.172315 3.178915 2.778350 2.171764 3.334971 1.122905 2.748526 2.099836 3.788993 2.592683 3.079184 2.476663 4.133837 4.032391 0.000000 2.170591 5.246991 2.826409 3.386037 2.177681 2.772286 1.119926 4.110685 3.837897 2.657299 4.056600 4.198686 2.470911 3.085380 2.576598 0.000000 2.105604 5.568899 3.500378 3.940280 2.188382 3.406256 1.104546 4.532243 4.350739 3.844398 4.151332 4.983639 2.542816 2.475092 3.748139 1.796186 0.000000 1.027986 3.434545 3.901422 3.395256 3.393492 2.103585 2.110926 2.591041 4.922545 4.214823 3.623089 4.249750 4.250326 3.644309 2.580367 2.568433 2.385274 0.000000 C6H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:3,5,4,7,8,6,2,1/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 4.3102268 1.3934651 1.1227764 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= 2346 NPrTT= 11826 LenC2= 2294 LenP2D= 8636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.98D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -343.490002144213 -343.496127656705 -0.006125512492 -343.590973740333 -0.094846083628 -343.568795803453 0.022177936880 -343.636788969732 -0.067993166278 -343.640941616498 -0.004152646767 -343.641024975526 -0.000083359028 -343.641029110793 -0.000004135266 -343.641014281089 0.000014829704 -343.641014341936 -0.000000060847 -343.641014319695 0.000000022241 -343.641014376727 -0.000000057032 -343.641014386338 -0.000000009610 -343.641014386371 -0.000000000034 -343.641014386383 -0.000000000011 -343.641014386 15 3.418041792246e+02 -1.520166420994e+03 4.738618140582e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13746584. IVT= 50154 IEndB= 50154 NGot= 2818572288 MDV= 2805768360 LenX= 2805768360 LenY= 2805757919 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13743906. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.68D-15 1.75D-09 XBig12= 1.04D+02 3.33D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.68D-15 1.75D-09 XBig12= 1.18D+02 2.54D+00. 54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 4.21D-01 9.03D-02. 54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 2.15D-04 1.57D-03. 25 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 2.47D-08 3.72D-05. 3 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 2.21D-12 1.62D-07. 1 vectors produced by pass 6 Test12= 3.68D-15 1.75D-09 XBig12= 3.58D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.285 0.585 66.677 -2.486 0.441 56.410 153.249 0.654 100.162 -10.591 2.477 96.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT273.600S 2017-08-31T22:39:37.000+02:00 -14.01659 -13.99959 -9.97600 -9.94784 -9.93191 -9.91100 -9.90600 -9.90096 -0.85566 -0.83150 -0.72516 -0.71069 -0.60773 -0.58094 -0.51382 -0.49742 -0.44570 -0.42444 -0.39941 -0.38414 -0.37851 -0.37055 -0.32743 -0.31252 -0.30394 -0.29682 -0.29436 -0.28946 -0.28163 -0.18722 -0.02263 -0.01116 0.05709 0.08607 0.08847 0.09532 0.10860 0.12015 0.13835 0.14674 0.15094 0.15973 0.17034 0.18842 0.19117 0.19698 0.20298 0.21635 0.23892 0.26613 0.27197 0.27864 0.29451 0.30612 0.31337 0.33908 0.35608 0.38029 0.38486 0.39071 0.40916 0.42890 0.44291 0.45263 0.47255 0.49922 0.52961 0.57084 0.59073 0.63564 0.66611 0.70902 0.78260 0.80154 0.84324 0.88314 0.93163 0.95654 0.96817 0.98402 1.03062 1.06201 1.09650 1.10676 1.15091 1.16774 1.18403 1.19158 1.29167 1.37348 1.42617 1.49171 22.42301 22.53406 22.57648 22.62499 22.64670 22.65867 31.47943 31.50020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C H H H H H H H H H H -0.333038 -0.011703 -0.413277 -0.394248 -0.349949 -0.052020 -0.421751 -0.198967 0.227448 0.193774 0.227380 0.213795 0.195541 0.214506 0.220070 0.180910 0.223290 0.278240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.054799 -0.011703 0.007945 0.046928 0.060097 0.168050 -0.017552 -0.198967 0.00000 -1.65994838e+00 -6.86880025e-02 6.37408115e-01 9.22846553e+01 5.84677753e-01 6.66774986e+01 -2.48556679e+00 4.40501180e-01 5.64099866e+01 -19.8256 -14.2141 -8.2443 -0.0009 -0.0002 -0.0001 107.5402 147.4533 229.8545 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 107.5063 147.4522 229.8494 266.2000 347.4468 391.0375 416.9917 509.8382 524.7804 544.8477 646.8521 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