Gaussian 09 GINC-KIMIK2019 CBGUSER 000138223 EM64L-G09RevD.01 12-Jul-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:4,5,6,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7632.inp" -scrdir="/scratch/" chk=000138223.chk nprocshared=4 mem=7GB #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 000138223 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 8 9 6 10 11 7 12 13 14 15 16 17 1.463 1.4629 1.0196 1.1602 1.5325 1.5326 1.4718 1.098 1.5282 1.0989 1.0973 1.5282 1.0972 1.0989 1.0969 1.0955 1.0955 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 6 6 10 3 3 3 7 7 12 1 1 1 4 4 14 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 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 111.4294 109.2491 109.2516 109.9088 110.7083 108.4805 110.699 108.4813 108.4932 111.2503 110.1871 110.1111 109.3208 109.4547 106.393 111.2556 110.1222 110.1859 109.4541 109.3139 106.3847 111.4737 110.1212 108.8283 110.2444 109.0844 106.9659 111.4785 108.8347 110.1186 109.081 110.233 106.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 13 13 -1 -2 180.0034 estimate D2E/DX2|estimate D2E/DX2 179.995 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 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 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 14 15 4 14 15 5 16 17 5 16 17 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 1 16 17 1 16 17 1 16 17 58.6935 -63.9989 179.0479 179.5062 56.8138 -60.1394 -58.6818 -179.0393 63.9974 -179.4931 60.1495 -56.8139 52.3649 -69.0486 173.896 174.9671 53.5536 -63.5018 -66.0935 172.493 55.4376 -52.354 -173.8954 69.0535 -174.9618 63.4969 -53.5542 66.1038 -55.4375 -172.4886 -55.8521 66.7696 -176.0559 66.0658 -171.3125 -54.1379 -177.7652 -55.1435 62.0311 55.8311 176.0437 -66.7826 177.7611 -62.0263 55.1475 -66.0841 54.1285 171.3022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2297 LenP2D= 8677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.49D-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) 0.00533 0.00649 0.00683 0.01249 0.02371 0.03096 0.04195 0.04450 0.04693 0.04877 0.05137 0.05296 0.05642 0.06056 0.06315 0.06548 0.07785 0.07857 0.07968 0.08248 0.08703 0.08960 0.09298 0.09621 0.12096 0.12294 0.14374 0.16163 0.18243 0.22655 0.27834 0.28206 0.28420 0.29904 0.33458 0.33794 0.33805 0.33983 0.33999 0.34029 0.34187 0.34347 0.34419 0.34831 0.35549 0.35756 0.44027 1.23252 RFO step: Lambda=-9.77637530D-07. 1 2 3 0.00181466 0.00000351 0.00000000 0.00001041 0.00000972 0.00000972 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 2.79283 2.79284 1.94087 2.25634 2.94780 2.94770 2.78692 2.10103 2.91663 2.08761 2.08855 2.91665 2.08854 2.08761 2.11884 2.08767 2.08766 2.11884 1.97453 1.97057 1.97058 1.92516 1.94604 1.88539 1.94631 1.88537 1.87277 1.91304 1.90594 1.92318 1.90629 1.92427 1.89082 1.91299 1.92319 1.90597 1.92431 1.90624 1.89086 1.91435 1.96491 1.90042 1.89365 1.91283 1.87698 1.91433 1.90042 1.96489 1.91282 1.89370 1.87698 3.13292 3.14830 1.06624 -1.04406 -3.12385 -2.95166 1.22122 -0.85857 -1.06634 3.12378 1.04401 2.95158 0.85851 -1.22126 0.96673 -1.12095 3.08736 3.13920 1.05152 -1.02336 -1.09032 3.10518 1.03030 -0.96680 -3.08744 1.12080 -3.13912 1.02343 -1.05152 1.09027 -1.03037 -3.10532 -0.99335 1.15948 -3.07886 1.09412 -3.03624 -0.99139 -3.11332 -0.96049 1.08436 0.99353 3.07901 -1.15930 3.11349 -1.08421 0.96066 -1.09391 0.99158 3.03645 -0.00033 -0.00033 -0.00014 -0.00002 -0.00011 -0.00010 0.00002 -0.00001 -0.00002 0.00003 0.00005 -0.00002 0.00005 0.00003 0.00011 0.00006 0.00006 0.00011 0.00008 0.00000 0.00000 -0.00007 0.00003 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00004 -0.00002 0.00002 0.00005 0.00001 -0.00005 -0.00002 -0.00002 0.00006 0.00005 -0.00003 -0.00003 -0.00004 0.00004 0.00004 0.00002 0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00004 -0.00139 -0.00139 -0.00072 -0.00054 -0.00007 -0.00013 -0.00034 0.00001 0.00028 0.00012 -0.00006 0.00030 -0.00006 0.00016 0.00026 -0.00018 -0.00018 0.00026 0.00063 0.00203 0.00204 0.00057 -0.00030 -0.00014 -0.00052 -0.00011 0.00053 0.00033 0.00042 -0.00007 0.00007 -0.00012 -0.00063 0.00028 -0.00010 0.00045 -0.00013 0.00018 -0.00068 0.00043 0.00017 0.00047 0.00001 -0.00033 -0.00079 0.00049 0.00048 0.00015 -0.00037 0.00002 -0.00080 0.00150 0.00063 -0.00049 -0.00091 -0.00034 0.00466 0.00424 0.00481 0.00046 0.00033 0.00093 -0.00469 -0.00482 -0.00422 -0.00180 -0.00234 -0.00177 -0.00228 -0.00281 -0.00225 -0.00190 -0.00243 -0.00187 0.00183 0.00188 0.00249 0.00218 0.00223 0.00284 0.00191 0.00195 0.00257 0.00127 0.00175 0.00062 0.00202 0.00251 0.00138 0.00121 0.00170 0.00057 -0.00127 -0.00061 -0.00177 -0.00129 -0.00063 -0.00179 -0.00209 -0.00143 -0.00259 -0.00059 -0.00061 -0.00004 0.00035 -0.00029 -0.00016 0.00031 -0.00008 -0.00026 0.00001 0.00024 -0.00029 0.00026 -0.00004 0.00025 0.00038 0.00039 0.00024 0.00084 0.00021 0.00018 -0.00024 -0.00014 0.00033 -0.00016 0.00034 -0.00008 0.00019 0.00001 -0.00023 0.00030 -0.00044 0.00018 0.00030 -0.00018 -0.00001 -0.00049 0.00022 0.00016 0.00001 0.00022 0.00059 -0.00046 -0.00033 -0.00004 -0.00002 0.00059 0.00025 -0.00026 -0.00055 -0.00003 -0.00065 0.00020 -0.00084 -0.00041 -0.00088 0.00036 0.00079 0.00032 0.00096 0.00093 0.00042 -0.00026 -0.00029 -0.00080 0.00010 -0.00038 -0.00047 -0.00039 -0.00087 -0.00096 -0.00036 -0.00085 -0.00094 -0.00006 0.00047 0.00038 0.00042 0.00094 0.00086 0.00040 0.00093 0.00084 0.00042 0.00040 -0.00010 0.00073 0.00071 0.00021 0.00086 0.00085 0.00035 -0.00060 -0.00005 -0.00054 -0.00094 -0.00039 -0.00088 -0.00090 -0.00035 -0.00084 -0.00198 -0.00199 -0.00076 -0.00018 -0.00037 -0.00030 -0.00002 -0.00006 0.00002 0.00013 0.00018 0.00001 0.00019 0.00013 0.00051 0.00020 0.00020 0.00050 0.00144 0.00218 0.00215 0.00031 -0.00044 0.00019 -0.00068 0.00023 0.00044 0.00052 0.00043 -0.00030 0.00037 -0.00056 -0.00046 0.00058 -0.00028 0.00044 -0.00061 0.00040 -0.00051 0.00045 0.00039 0.00106 -0.00045 -0.00066 -0.00084 0.00047 0.00106 0.00039 -0.00063 -0.00053 -0.00083 0.00085 0.00082 -0.00133 -0.00133 -0.00123 0.00503 0.00504 0.00514 0.00143 0.00127 0.00135 -0.00495 -0.00511 -0.00503 -0.00170 -0.00272 -0.00225 -0.00266 -0.00369 -0.00321 -0.00226 -0.00328 -0.00281 0.00177 0.00234 0.00287 0.00260 0.00317 0.00370 0.00231 0.00288 0.00341 0.00168 0.00216 0.00052 0.00275 0.00322 0.00159 0.00208 0.00255 0.00092 -0.00186 -0.00066 -0.00231 -0.00223 -0.00103 -0.00268 -0.00299 -0.00178 -0.00343 2.79085 2.79085 1.94011 2.25615 2.94743 2.94741 2.78690 2.10097 2.91665 2.08774 2.08873 2.91666 2.08873 2.08774 2.11935 2.08787 2.08787 2.11935 1.97598 1.97275 1.97274 1.92547 1.94560 1.88558 1.94563 1.88559 1.87321 1.91356 1.90637 1.92289 1.90665 1.92371 1.89036 1.91356 1.92291 1.90640 1.92369 1.90663 1.89034 1.91479 1.96530 1.90148 1.89319 1.91217 1.87614 1.91480 1.90149 1.96529 1.91219 1.89317 1.87614 3.13377 3.14912 1.06491 -1.04539 -3.12507 -2.94663 1.22626 -0.85343 -1.06491 3.12505 1.04536 2.94663 0.85339 -1.22629 0.96504 -1.12367 3.08511 3.13654 1.04784 -1.02657 -1.09258 3.10190 1.02749 -0.96503 -3.08510 1.12367 -3.13652 1.02660 -1.04782 1.09258 -1.02749 -3.10191 -0.99166 1.16163 -3.07833 1.09687 -3.03302 -0.98980 -3.11124 -0.95795 1.08527 0.99166 3.07835 -1.16161 3.11126 -1.08524 0.95798 -1.09690 0.98980 3.03301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000060 0.008533 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.321315e-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 8 9 6 10 11 7 12 13 14 15 16 17 1.4779 1.4779 1.0271 1.194 1.5599 1.5599 1.4748 1.1118 1.5434 1.1047 1.1052 1.5434 1.1052 1.1047 1.1212 1.1047 1.1047 1.1212 -DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0|-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|-DE/DX = 0.0001|-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 8 3 3 3 6 6 10 3 3 3 7 7 12 1 1 1 4 4 14 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 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 113.1325 112.9052 112.9062 110.3033 111.4997 108.0249 111.5151 108.0236 107.3016 109.6093 109.2021 110.1903 109.2222 110.2524 108.336 109.606 110.1905 109.2038 110.2546 109.2193 108.3382 109.6839 112.581 108.8863 108.498 109.5973 107.5429 109.6828 108.8863 112.5801 109.5965 108.501 107.5428 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 13 -1 179.503 -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 7 7 7 18 18 18 6 6 6 18 18 18 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 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 14 15 4 14 15 5 16 17 5 16 17 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 1 16 17 1 16 17 1 16 61.0911 -59.8203 -178.9832 -169.1179 69.9707 -49.1922 -61.0966 178.9794 59.8172 169.1129 49.1889 -69.9733 55.3897 -64.2256 176.8925 179.8631 60.2478 -58.6342 -62.471 177.9138 59.0318 -55.3938 -176.8972 64.217 -179.8582 58.6383 -60.2475 62.4677 -59.0358 -177.9215 -56.9147 66.4332 -176.4055 62.6882 -173.9639 -56.8025 -178.3801 -55.0322 62.1291 56.9249 176.4145 -66.4231 178.3899 -62.1206 55.0418 -62.6763 56.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:4,5,6,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.359441 0.000000 2.927593 2.631974 0.000000 2.472371 3.482642 1.532536 0.000000 2.472378 3.482485 1.532584 2.509400 0.000000 1.463008 4.917184 2.526199 1.528180 2.898578 0.000000 1.462887 4.917151 2.526353 2.898620 1.528223 2.417500 0.000000 4.258208 1.160199 1.471776 2.471834 2.471735 3.824387 3.824416 0.000000 3.340116 3.156922 1.098044 2.149697 2.149750 2.799572 2.799837 2.096911 0.000000 2.770431 3.491104 2.172213 1.098880 2.828406 2.157332 3.346230 2.680949 3.063461 0.000000 3.411806 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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 0.83097 0.83867 0.75640 0.94096 0.90033 1.20949 0.12452 0.03865 0.45003 1.16035 0.82967 0.94703 0.72749 1.07199 0.82847 0.84607 0.15466 0.21680 0.20770 1.17425 0.81412 0.72957 0.55521 0.82536 0.90400 0.93421 0.03180 -0.00039 0.11835 1.17425 0.81421 0.72670 0.61377 0.86905 0.88035 0.93210 0.05661 0.14395 0.19767 1.17425 0.81421 0.72670 0.61377 0.86905 0.88036 0.93209 0.05663 0.14396 0.19770 1.17428 0.81424 0.73172 0.61938 0.88011 0.85751 0.91833 0.12461 0.11791 0.20769 1.17428 0.81424 0.73172 0.61937 0.88010 0.85754 0.91834 0.12461 0.11788 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2.949147 1.543422 2.466694 0.000000 4.270606 1.194002 1.474775 2.508890 2.509078 3.852602 3.852684 0.000000 3.284403 3.185723 1.111818 2.177787 2.177727 2.770623 2.770475 2.094371 0.000000 2.734252 3.614140 2.187982 1.104716 2.824015 2.173760 3.351589 2.760523 3.090505 0.000000 3.430870 3.617290 2.201105 1.105211 3.522797 2.187365 3.945113 2.763465 2.507617 1.791670 0.000000 3.430885 3.616224 2.201059 3.522806 1.105206 3.945201 2.187396 2.763740 2.507579 3.839171 4.370073 0.000000 2.734101 3.613628 2.187961 2.823956 1.104718 3.351470 2.173731 2.760787 3.090475 2.638178 3.839149 1.791692 0.000000 2.171173 5.306980 2.812433 2.176562 3.380054 1.121244 2.774825 4.163485 2.582020 3.089553 2.479575 4.190833 4.054077 0.000000 2.112262 5.725214 3.498040 2.178621 3.941888 1.104748 3.408527 4.673367 3.789711 2.483990 2.534441 4.984398 4.158107 1.795658 0.000000 2.112265 5.724585 3.497958 3.941885 2.178615 3.408522 1.104745 4.673520 3.789532 4.158302 4.984350 2.534409 2.484007 3.772717 4.215187 0.000000 2.171169 5.306488 2.812302 3.379927 2.176609 2.774790 1.121244 4.163520 2.581797 4.054101 4.190614 2.479723 3.089571 2.611742 3.772709 1.795655 0.000000 1.027065 6.439736 3.897215 3.384568 3.384567 2.102526 2.102544 5.288785 4.151277 3.629178 4.247065 4.247089 3.629025 2.573654 2.385668 2.385669 2.573677 0.000000 4.3468685 1.3683624 1.1088050 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= 2295 LenP2D= 8657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.69D-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 -343.485913137419 -343.504910623305 -0.018997485887 -343.602560184402 -0.097649561097 -343.582349606206 0.020210578196 -343.635492488240 -0.053142882035 -343.636914411156 -0.001421922915 -343.636950715766 -0.000036304610 -343.636952919205 -0.000002203439 -343.636878956449 0.000073962757 -343.636879148701 -0.000000192252 -343.636879120653 0.000000028048 -343.636879154531 -0.000000033879 -343.636879156407 -0.000000001876 -343.636879156469 -0.000000000062 -343.636879156474 -0.000000000005 -343.636879156473 0.000000000001 -343.636879156 16 3.423055886169e+02 -1.527645445833e+03 4.772632730167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13747033. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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. 1.77656965e+00 -1.11799453e-04 7.92273833e-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 -0.000082635 -0.000053692 -0.010409185 -0.071954672 0.000006761 -0.019440575 -0.006147599 0.000036527 -0.003604139 0.001369741 -0.010526386 -0.003261561 0.001416776 0.010460957 -0.003340628 0.000504928 -0.005457511 -0.004438065 0.000453168 0.005512371 -0.004393135 0.068117783 -0.000014167 0.022168106 -0.000821217 0.000000178 0.007744747 0.000082627 0.002127084 -0.004534087 -0.001854816 -0.004604786 0.002916691 -0.001889089 0.004655590 0.002966494 0.000078613 -0.002138945 -0.004519741 -0.002129888 -0.003470066 0.016182013 0.002320965 -0.005381271 -0.002746599 0.002314665 0.005361288 -0.002731948 -0.002115434 0.003486494 0.016184365 0.010336084 -0.000000426 -0.004742754 0.071954672 0.014993386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -343.643984978201 -343.644011322588 -0.000026344387 -343.644010480816 0.000000841771 -343.644011822848 -0.000001342032 -343.644011953637 -0.000000130789 -343.644011972371 -0.000000018734 -343.644011973065 -0.000000000694 -343.644011973110 -0.000000000045 -343.644011973113 -0.000000000003 -343.644011973 9 3.418107168627e+02 -1.519119425691e+03 4.733516834120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13746463. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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. (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 -14.008608 -13.990169 -9.950601 -9.942226 -9.932502 -9.932487 -9.911919 -9.911909 -0.840537 -0.830175 -0.745365 -0.695544 -0.615746 -0.575803 -0.520137 -0.483910 -0.455603 -0.416524 -0.399282 -0.394979 -0.386387 -0.356343 -0.324259 -0.319526 -0.315308 -0.309880 -0.291525 -0.278901 -0.275646 -0.179493 -0.008494 -0.007340 0.054276 0.073215 0.094163 0.094533 0.103832 0.127328 0.130808 0.149870 0.157022 0.159197 0.163318 0.172219 0.191305 0.198851 0.201512 0.211005 0.231680 0.260199 0.272621 0.280801 0.309610 0.321188 0.324300 0.334970 0.347443 0.359470 0.398006 0.407393 0.411236 0.418298 0.456710 0.457145 0.480973 0.519156 0.532252 0.551874 0.591219 0.651282 0.669575 0.700667 0.805947 0.826958 0.839249 0.859890 0.933073 0.934064 0.968706 0.980970 1.023592 1.047677 1.086796 1.114217 1.138507 1.169091 1.183886 1.193410 1.311375 1.411725 1.434319 1.459048 22.421714 22.555580 22.555834 22.621040 22.655399 22.657472 31.482419 31.492975 22.047947 22.049479 15.958434 15.948501 15.958531 15.959770 15.957092 15.957783 1.721754 2.162207 1.551072 1.440185 1.562281 1.426840 1.309723 1.121792 1.269580 1.082926 1.087210 1.196362 1.312963 1.169004 1.367245 1.154395 1.421702 1.341234 1.812386 1.430815 1.481714 1.644431 1.823750 1.726197 1.247470 1.128062 1.041049 1.364971 1.046393 1.105875 1.189709 1.419898 1.473834 1.239815 1.571944 1.293580 1.091478 1.131228 1.600713 1.310844 1.762395 1.490918 1.235787 1.309468 1.895931 1.781664 1.301326 1.645188 1.669850 1.444682 2.602427 2.167928 1.627359 1.945203 2.337533 1.634585 1.791577 1.841544 2.004024 2.061726 1.867055 1.949887 1.812691 2.420772 2.068441 3.418772 3.148001 3.306759 3.130431 3.070327 2.893974 3.124996 3.104518 2.898179 2.538123 2.679435 2.639694 2.685436 2.954671 2.647749 3.801238 2.968359 2.821813 3.619290 57.416779 57.408753 57.412627 57.392297 57.374463 57.387815 80.072487 80.062159 3.418107168627D+02 PT464.700S 2017-07-12T17:17:01.000+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 -0.249381 0.009772 -0.086488 -0.408669 -0.408734 -0.445788 -0.445768 -0.220789 0.251953 0.235234 0.216972 0.217037 0.235208 0.183571 0.232885 0.232868 0.183535 0.266582 0.00000 -9.93249 -9.91192 -9.91191 -0.84054 -0.83018 -0.74537 -0.69554 -0.61575 -0.57580 -0.52014 -0.48391 -0.45560 -0.41652 -0.39928 -0.39498 -0.38639 -0.35634 -0.32426 -0.31953 -0.31531 -0.30988 -0.29153 -0.27890 -0.27565 -0.17949 -0.00849 -0.00734 0.05428 0.07322 0.09416 0.09453 0.10383 0.12733 0.13081 0.14987 0.15702 0.15920 0.16332 0.17222 0.19130 0.19885 0.20151 0.21100 0.23168 0.26020 0.27262 0.28080 0.30961 0.32119 0.32430 0.33497 0.34744 0.35947 0.39801 0.40739 0.41124 0.41830 0.45671 0.45715 0.48097 0.51916 0.53225 0.55187 0.59122 0.65128 0.66957 0.70067 0.80595 0.82696 0.83925 0.85989 0.93307 0.93406 0.96871 0.98097 1.02359 1.04768 1.08680 1.11422 1.13851 1.16909 1.18389 1.19341 1.31137 1.41173 1.43432 1.45905 22.42171 22.55558 22.55583 22.62104 22.65540 22.65747 31.48242 31.49298 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 -14.00861 -13.99017 -9.95060 -9.94223 -9.93250 -9.93249 -9.91192 -9.91191 -0.84054 -0.83018 -0.74537 -0.69554 -0.61575 -0.57580 -0.52014 -0.48391 -0.45560 -0.41652 -0.39928 -0.39498 -0.38639 -0.35634 -0.32426 -0.31953 -0.31531 -0.30988 -0.29153 -0.27890 -0.27565 -0.17949 -0.00849 -0.00734 0.05428 0.07322 0.09416 0.09453 0.10383 0.12733 0.13081 0.14987 0.15702 0.15920 0.16332 0.17222 0.19130 0.19885 0.20151 0.21100 0.23168 0.26020 0.27262 0.28080 0.30961 0.32119 0.32430 0.33497 0.34744 0.35947 0.39801 0.40739 0.41124 0.41830 0.45671 0.45715 0.48097 0.51916 0.53225 0.55187 0.59122 0.65128 0.66957 0.70067 0.80595 0.82696 0.83925 0.85989 0.93307 0.93406 0.96871 0.98097 1.02359 1.04768 1.08680 1.11422 1.13851 1.16909 1.18389 1.19341 1.31137 1.41173 1.43432 1.45905 22.42171 22.55558 22.55583 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-0.00100 0.31066 -0.00042 -0.42916 -1.77035 1.68918 -0.80209 -0.00093 -1.09956 0.00037 -0.25736 -0.20418 0.00010 -0.17484 -0.00005 0.29673 -0.65145 -0.00072 0.03235 0.77350 0.00040 0.05364 -0.07486 0.01049 -0.00005 -0.05298 0.04949 -0.00017 -0.05072 0.03486 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 1.15934 0.83108 0.83145 0.75126 0.95278 0.89376 1.20257 0.14933 0.05413 0.45383 1.16043 0.82964 0.95232 0.74998 1.05444 0.82215 0.83477 0.16265 0.22987 0.22240 1.17431 0.81413 0.72782 0.56928 0.81878 0.89274 0.92562 0.02968 0.00718 0.11684 1.17431 0.81421 0.72738 0.62365 0.86185 0.86921 0.92470 0.05579 0.14539 0.19487 1.17431 0.81421 0.72738 0.62365 0.86184 0.86923 0.92469 0.05584 0.14540 0.19482 1.17434 0.81428 0.73053 0.63269 0.87228 0.84435 0.90972 0.12142 0.11272 0.21067 1.17434 0.81428 0.73053 0.63269 0.87227 0.84435 0.90973 0.12142 0.11271 0.21068 1.17468 0.81365 0.78923 0.34400 0.94407 0.77414 0.77874 0.12969 0.23017 0.22606 0.50739 0.25198 0.51038 0.25965 0.51275 0.27358 0.51275 0.27357 0.51038 0.25966 0.51134 0.31057 0.51593 0.25816 0.51593 0.25815 0.51134 0.31057 0.50664 0.22162 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 -0.279525 -0.018644 -0.076371 -0.391346 -0.391369 -0.422990 -0.422988 -0.204428 0.240628 0.229970 0.213671 0.213683 0.229967 0.178088 0.225908 0.225916 0.178093 0.271737 0.00000 1.90362137e+00 -2.23158997e-04 6.00339890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8385 -0.0006 1.5259 5.0734 -60.5842 -45.2707 -49.2835 0.0039 0.1624 0.0001 -8.8714 6.4421 2.4293 0.0039 0.1624 0.0001 68.6266 -0.0071 -2.5218 -0.7666 -0.0151 3.9277 -8.6476 -0.0024 -2.8225 -0.0014 -1106.7813 -335.5748 -100.6778 0.0866 -17.4115 0.0340 0.0118 4.3360 0.0135 -211.1857 -189.7389 -75.3800 0.0071 -5.3833 0.0127 0 -343.644012 5.275E-9 1.427E-4 -6.5956567,4.789537,1.8061197,0.0028693,0.1207445,0.0000622 C01 [X(C6H10N2)] 1.9036214 -0.0002232 0.6003399 @ -0.000117857 0.000001697 0.000531004 0.000016280 -0.000037515 -0.000008195 0.000083862 -0.000067574 0.000057617 0.000037453 0.000188815 0.000013090 0.000022735 -0.000178979 -0.000001754 0.000123893 0.000417961 -0.000329085 0.000125892 -0.000424810 -0.000329972 -0.000021820 0.000092354 -0.000093301 -0.000026101 -0.000003232 -0.000017487 -0.000033497 -0.000050582 -0.000029378 -0.000000944 -0.000047053 0.000029963 -0.000000482 0.000050826 0.000029203 -0.000036196 0.000053978 -0.000027078 -0.000002021 -0.000061692 0.000113286 -0.000013737 -0.000093751 0.000018122 -0.000013934 0.000094949 0.000016821 -0.000005887 0.000063210 0.000112565 -0.000137638 0.000001398 -0.000085421 100.0776 AuxInfo=1/0/N:4,5,6,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138223 EM64L-G09RevD.01 12-Jul-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:4,5,6,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24337.inp" -scrdir="/scratch/" chk=000138223-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138223 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| 0.000533 0.000143 0.006681 0.002032 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.683597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 360.3130176154 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:4,5,6,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.415153 0.000000 2.905345 2.668743 0.000000 2.470416 3.548735 1.559907 0.000000 2.470411 3.548115 1.559857 2.560288 0.000000 1.477902 4.982509 2.536027 1.543414 2.949188 0.000000 1.477909 4.982058 2.535941 2.949146 1.543422 2.466693 0.000000 4.270606 1.194002 1.474775 2.508891 2.509078 3.852603 3.852684 0.000000 3.284403 3.185723 1.111818 2.177787 2.177727 2.770623 2.770475 2.094371 0.000000 2.734252 3.614141 2.187983 1.104716 2.824016 2.173761 3.351589 2.760523 3.090505 0.000000 3.430869 3.617291 2.201104 1.105211 3.522797 2.187365 3.945112 2.763466 2.507617 1.791669 0.000000 3.430884 3.616225 2.201059 3.522807 1.105206 3.945201 2.187396 2.763741 2.507579 3.839172 4.370073 0.000000 2.734100 3.613629 2.187961 2.823957 1.104717 3.351469 2.173730 2.760787 3.090475 2.638179 3.839149 1.791691 0.000000 2.171172 5.306981 2.812433 2.176561 3.380054 1.121243 2.774825 4.163486 2.582020 3.089554 2.479575 4.190833 4.054077 0.000000 2.112261 5.725214 3.498040 2.178621 3.941889 1.104748 3.408526 4.673368 3.789712 2.483990 2.534441 4.984398 4.158107 1.795658 0.000000 2.112266 5.724586 3.497958 3.941885 2.178616 3.408522 1.104745 4.673520 3.789533 4.158303 4.984350 2.534408 2.484007 3.772717 4.215187 0.000000 2.171169 5.306489 2.812303 3.379927 2.176609 2.774790 1.121245 4.163521 2.581797 4.054101 4.190614 2.479724 3.089571 2.611742 3.772709 1.795655 0.000000 1.027066 6.439736 3.897215 3.384568 3.384567 2.102526 2.102544 5.288786 4.151278 3.629179 4.247064 4.247089 3.629025 2.573654 2.385668 2.385669 2.573677 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:4,5,6,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.2,7.1/rA:18NN1CCCCCC2HHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 4.3468690 1.3683623 1.1088049 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= 2295 LenP2D= 8657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.69D-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 -343.504118239132 -343.513540015311 -0.009421776179 -343.600687290765 -0.087147275454 -343.568132903405 0.032554387360 -343.640826150828 -0.072693247423 -343.643981855139 -0.003155704312 -343.644051764200 -0.000069909060 -343.644055441139 -0.000003676939 -343.644013147752 0.000042293386 -343.644013257310 -0.000000109558 -343.644013186351 0.000000070959 -343.644013269322 -0.000000082970 -343.644013270499 -0.000000001177 -343.644013270553 -0.000000000055 -343.644013270550 0.000000000003 -343.644013271 15 3.418107113443e+02 -1.519119422762e+03 4.733516805320e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13746631. IVT= 49954 IEndB= 49954 NGot= 402653184 MDV= 389849456 LenX= 389849456 LenY= 389839015 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13744211. 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= 1.06D+02 5.45D+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 3.45D+00. 54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 5.38D-01 1.46D-01. 54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 4.76D-04 3.65D-03. 26 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 6.01D-08 5.81D-05. 2 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 2.96D-12 2.43D-07. 1 vectors produced by pass 6 Test12= 3.68D-15 1.75D-09 XBig12= 4.09D-16 2.87D-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 71.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.171 -0.007 67.977 2.298 -0.001 56.160 152.760 -0.034 101.700 7.999 -0.007 96.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT339.200S 2017-07-12T17:18:51.000+02:00 -14.00861 -13.99017 -9.95060 -9.94223 -9.93250 -9.93249 -9.91192 -9.91191 -0.84054 -0.83018 -0.74537 -0.69554 -0.61575 -0.57580 -0.52014 -0.48391 -0.45560 -0.41652 -0.39928 -0.39498 -0.38639 -0.35634 -0.32426 -0.31953 -0.31531 -0.30988 -0.29153 -0.27890 -0.27565 -0.17949 -0.00849 -0.00734 0.05428 0.07321 0.09416 0.09453 0.10383 0.12733 0.13081 0.14987 0.15702 0.15920 0.16332 0.17222 0.19130 0.19885 0.20151 0.21100 0.23168 0.26020 0.27262 0.28080 0.30961 0.32119 0.32430 0.33497 0.34744 0.35947 0.39801 0.40739 0.41124 0.41830 0.45671 0.45714 0.48097 0.51916 0.53225 0.55187 0.59122 0.65128 0.66957 0.70067 0.80595 0.82696 0.83925 0.85989 0.93307 0.93406 0.96871 0.98097 1.02359 1.04768 1.08680 1.11422 1.13851 1.16909 1.18389 1.19341 1.31137 1.41173 1.43432 1.45905 22.42171 22.55558 22.55583 22.62104 22.65540 22.65747 31.48242 31.49298 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 -0.279526 -0.018644 -0.076377 -0.391342 -0.391365 -0.422991 -0.422988 -0.204428 0.240630 0.229969 0.213670 0.213683 0.229967 0.178089 0.225908 0.225916 0.178094 0.271738 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 -0.007789 -0.018644 0.164253 0.052297 0.052284 -0.018994 -0.018979 -0.204428 0.00000 1.90210294e+00 -5.24608530e-05 6.05138335e-01 9.11713743e+01 -6.76075560e-03 6.79773579e+01 2.29817684e+00 -9.18759592e-04 5.61601340e+01 -14.6134 -4.5472 -2.0393 -0.0011 -0.0008 -0.0006 111.1121 146.9504 242.1644 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 111.1103 146.9493 242.1608 261.1925 357.6324 365.3695 438.3808 507.3428 520.6082 532.5406 667.8723 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