Gaussian 09 GINC-KIMIK2019 CBGUSER 000290175 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.0883 0 1 AuxInfo=1/0/N:4,3,6,5,9,8,7,2,1/CRV:5.2,6.3,7.3,8.1/rA:19NN1CCCCC3C3C2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24356.inp" -scrdir="/scratch/" chk=000290175.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 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 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 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 (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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 7 18 19 9 4 5 10 11 6 12 13 7 14 15 8 16 17 8 9 1.4059 1.0109 1.007 1.1592 1.5321 1.535 1.1059 1.1086 1.5341 1.1061 1.1073 1.5091 1.1113 1.1106 1.5067 1.1112 1.1097 1.3654 1.4211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 1 1 5 6 6 7 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 8 8 8 18 19 19 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 8 8 7 9 9 118.3342 118.2042 113.3062 110.7167 110.498 109.7626 109.8398 109.6866 106.2368 110.5964 110.2706 110.033 109.9048 109.8831 106.0552 112.2322 109.6241 109.2674 108.7756 110.5692 106.188 112.4209 110.0175 109.6702 108.6407 109.9018 105.982 114.7859 122.3965 122.7778 122.6631 115.062 122.2555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 18 18 -1 -2 180.3648 estimate D2E/DX2|estimate D2E/DX2 180.4421 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 18 18 19 19 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 14 14 15 15 4 4 16 16 17 17 1 1 5 5 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 6 6 6 6 6 6 7 7 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 8 8 8 8 8 8 8 8 8 8 5 8 5 8 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 8 1 8 1 8 7 9 7 9 7 9 6 9 6 9 167.7449 -14.4922 24.6881 -157.549 -61.3516 176.8783 60.2324 176.7261 54.956 -61.6898 59.8857 -61.8844 -178.5302 46.1705 -74.82 169.1922 168.478 47.4875 -68.5004 -75.1118 163.8978 47.9099 46.2777 -74.9419 168.8631 168.2629 47.0433 -69.1517 -75.3948 163.3857 47.1906 159.2986 -18.4547 -79.2236 103.023 37.0131 -140.7402 -18.5949 162.9761 103.4093 -75.0197 -141.0496 40.5214 -173.0258 5.2915 4.5585 -177.1243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2704 LenP2D= 10029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00515 0.00576 0.00624 0.01089 0.01274 0.01541 0.01704 0.02880 0.03078 0.04156 0.04328 0.04903 0.05270 0.05764 0.05982 0.06757 0.07348 0.07933 0.07982 0.09349 0.09368 0.09460 0.10187 0.11743 0.12146 0.15877 0.15937 0.18542 0.19174 0.21553 0.24313 0.25058 0.28117 0.28322 0.28676 0.30872 0.31498 0.32457 0.32497 0.32545 0.32634 0.32769 0.32945 0.33023 0.33053 0.42666 0.44456 0.46101 0.48456 0.51545 1.16432 RFO step: Lambda=-3.14498225D-07. 1 2 0.00092967 0.00000074 0.00000061 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.61981 1.92715 1.92009 2.27235 2.91773 2.91859 2.09011 2.09308 2.91942 2.09022 2.09453 2.87550 2.09728 2.09545 2.88978 2.09759 2.09122 2.62721 2.69606 2.10542 2.10744 2.06992 1.92647 1.93252 1.90813 1.90997 1.91491 1.87102 1.93082 1.92718 1.90552 1.91295 1.91566 1.87074 1.96592 1.91264 1.92435 1.89237 1.90636 1.85887 1.95473 1.91052 1.91892 1.91396 1.91080 1.85210 2.01325 2.14075 2.12902 2.14666 2.06683 2.06961 3.12348 3.14310 3.10920 -0.01356 -0.06338 3.09705 -1.09764 3.06476 1.01228 3.06788 0.94709 -1.10540 1.01029 -1.11049 3.12020 0.81637 -1.29178 2.95076 2.94738 0.83923 -1.20141 -1.28750 2.88753 0.84689 0.80176 -1.32489 2.93025 2.93092 0.80427 -1.22378 -1.30212 2.85442 0.82637 2.87548 -0.28480 -1.28799 1.83491 0.73099 -2.42929 -0.27024 2.88607 1.85443 -1.27245 -2.40337 0.75294 3.12842 -0.02791 0.00689 3.13375 0.00001 -0.00004 -0.00004 0.00037 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00009 -0.00002 0.00000 -0.00007 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00015 0.00015 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00005 0.00003 0.00009 0.00010 0.00001 0.00003 0.00001 0.00003 0.00006 0.00001 0.00005 -0.00006 0.00002 0.00000 0.00019 0.00004 -0.00002 -0.00014 0.00013 0.00004 -0.00012 0.00012 0.00001 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00006 0.00003 -0.00002 0.00005 0.00010 0.00001 -0.00008 -0.00001 -0.00008 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00007 -0.00007 0.00000 0.00008 -0.00003 -0.00030 0.00034 0.00007 0.00034 -0.00122 -0.00181 0.00032 -0.00027 0.00008 0.00012 0.00013 0.00013 0.00016 0.00018 0.00010 0.00013 0.00015 -0.00018 -0.00019 -0.00016 -0.00017 -0.00018 -0.00015 -0.00022 -0.00023 -0.00020 -0.00018 -0.00023 -0.00017 -0.00016 -0.00021 -0.00015 -0.00020 -0.00025 -0.00019 -0.00015 0.00044 -0.00005 0.00054 -0.00018 0.00040 0.00044 0.00012 0.00050 0.00018 0.00042 0.00010 0.00003 0.00035 -0.00059 -0.00028 0.00007 -0.00013 -0.00014 0.00021 -0.00007 -0.00009 -0.00001 -0.00005 0.00002 0.00000 -0.00004 0.00008 0.00002 0.00002 0.00023 -0.00008 0.00002 -0.00012 -0.00014 -0.00002 -0.00007 0.00008 -0.00010 -0.00004 0.00006 0.00004 -0.00008 0.00013 0.00012 0.00000 -0.00007 -0.00004 -0.00008 0.00006 0.00004 0.00005 -0.00007 0.00025 -0.00027 0.00000 0.00007 0.00013 -0.00003 -0.00029 -0.00006 0.00020 0.00005 0.00006 -0.00014 0.00010 -0.00054 0.00045 -0.00024 -0.00022 -0.00069 0.00071 -0.00093 0.00047 -0.00002 -0.00005 -0.00008 0.00002 -0.00001 -0.00004 -0.00015 -0.00018 -0.00021 0.00045 0.00007 0.00008 0.00036 -0.00001 0.00000 0.00049 0.00012 0.00013 -0.00080 -0.00056 -0.00085 -0.00074 -0.00051 -0.00080 -0.00074 -0.00050 -0.00080 0.00139 0.00000 0.00165 0.00026 0.00164 0.00025 0.00132 0.00030 0.00133 0.00030 0.00136 0.00034 -0.00243 -0.00141 -0.00094 0.00008 0.00003 -0.00010 -0.00006 0.00031 -0.00006 -0.00006 0.00000 -0.00003 0.00007 0.00001 0.00000 0.00002 0.00004 0.00003 0.00042 -0.00005 0.00001 -0.00026 -0.00001 0.00002 -0.00018 0.00020 -0.00009 0.00000 0.00009 -0.00001 -0.00009 0.00012 0.00015 0.00003 -0.00008 -0.00010 -0.00004 0.00004 0.00009 0.00015 -0.00006 0.00017 -0.00028 -0.00008 0.00007 0.00016 -0.00001 -0.00027 -0.00007 0.00012 -0.00002 0.00007 -0.00006 0.00007 -0.00084 0.00078 -0.00018 0.00012 -0.00191 -0.00110 -0.00061 0.00020 0.00007 0.00007 0.00006 0.00014 0.00015 0.00013 -0.00005 -0.00005 -0.00006 0.00026 -0.00012 -0.00008 0.00019 -0.00019 -0.00015 0.00027 -0.00011 -0.00007 -0.00097 -0.00079 -0.00102 -0.00090 -0.00072 -0.00095 -0.00094 -0.00075 -0.00099 0.00124 0.00044 0.00160 0.00080 0.00145 0.00065 0.00177 0.00042 0.00183 0.00048 0.00178 0.00044 -0.00239 -0.00106 -0.00153 -0.00020 2.61984 1.92705 1.92004 2.27266 2.91767 2.91853 2.09012 2.09306 2.91950 2.09022 2.09453 2.87552 2.09731 2.09547 2.89020 2.09754 2.09122 2.62696 2.69604 2.10544 2.10726 2.07012 1.92637 1.93251 1.90822 1.90995 1.91482 1.87114 1.93097 1.92721 1.90543 1.91285 1.91562 1.87078 1.96600 1.91278 1.92429 1.89254 1.90608 1.85880 1.95480 1.91068 1.91890 1.91370 1.91073 1.85222 2.01323 2.14082 2.12896 2.14673 2.06599 2.07039 3.12330 3.14322 3.10729 -0.01467 -0.06398 3.09725 -1.09757 3.06484 1.01233 3.06802 0.94724 -1.10526 1.01024 -1.11054 3.12014 0.81663 -1.29190 2.95068 2.94757 0.83904 -1.20156 -1.28723 2.88742 0.84682 0.80078 -1.32568 2.92923 2.93001 0.80355 -1.22473 -1.30306 2.85366 0.82538 2.87672 -0.28436 -1.28639 1.83571 0.73244 -2.42864 -0.26848 2.88649 1.85626 -1.27197 -2.40159 0.75337 3.12603 -0.02896 0.00536 3.13355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000046 0.004566 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.104273e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 7 18 19 9 4 5 10 11 6 12 13 7 14 15 8 16 17 8 9 1.3863 1.0198 1.0161 1.2025 1.544 1.5444 1.106 1.1076 1.5449 1.1061 1.1084 1.5217 1.1098 1.1089 1.5292 1.11 1.1066 1.3903 1.4267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 7 7 18 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 1 1 5 6 6 7 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 8 8 8 18 19 19 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 8 8 7 9 9 120.6318 120.7475 118.5976 110.3783 110.725 109.328 109.4329 109.7164 107.2015 110.628 110.4192 109.1781 109.6041 109.7592 107.1852 112.6387 109.5859 110.2569 108.4248 109.2263 106.5056 111.9979 109.4648 109.9457 109.662 109.4808 106.1175 115.3508 122.656 121.9841 122.9944 118.4206 118.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001 A34 2 9 8 18 -1 178.962 -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 18 18 19 19 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 14 14 15 15 4 4 16 16 17 17 1 1 5 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 6 6 6 6 6 6 7 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 8 8 8 8 8 8 8 8 8 5 8 5 8 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 8 1 8 1 8 7 9 7 9 7 9 6 9 6 178.144 -0.7771 -3.6312 177.4477 -62.8899 175.5981 57.9992 175.7763 54.2643 -63.3346 57.8854 -63.6266 178.7745 46.7745 -74.0136 169.0661 168.8726 48.0844 -68.8359 -73.7685 165.4434 48.5231 45.9373 -75.9106 167.8909 167.9291 46.0812 -70.1173 -74.606 163.5461 47.3475 164.7531 -16.3178 -73.7963 105.1328 41.8827 -139.1882 -15.4837 165.3594 106.2511 -72.9058 -137.703 43.1401 179.2453 -1.599 0.3948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.03919 0.01741 -0.02494 0.00183 -0.04610 -0.07135 -0.21469 -1.11304 -0.45425 0.11362 -0.77239 -0.41228 0.87719 -0.41539 -0.20923 0.19743 0.51662 0.73619 -0.06928 -0.37479 0.22627 -0.14651 0.47448 -0.16700 0.23017 -0.40009 -0.07564 0.17961 -0.62130 -0.39209 -0.29986 -0.44241 -0.04073 0.14996 -0.09758 0.41373 0.11577 0.08349 -0.70977 0.31826 0.07534 0.18033 0.40053 0.27276 -0.50170 -0.48175 0.52306 0.03842 -0.46024 -0.15673 0.20160 0.89638 0.73500 1.75816 -0.04252 -0.49627 0.22325 -1.07748 0.79824 -0.84304 0.46414 0.63782 -0.24160 -0.05466 0.01788 -0.03401 -0.18498 0.17580 -0.00531 0.12115 0.49193 -0.24223 0.55949 -0.02168 -0.04115 0.00393 -0.04146 -0.01312 0.00248 -0.01170 -0.02309 0.02024 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S 1.15915 0.83122 0.82471 0.77631 0.98305 0.96182 1.18731 0.18236 0.18950 0.53799 1.16030 0.82973 0.94029 0.73444 1.08358 0.81493 0.85899 0.15921 0.20449 0.23231 1.17427 0.81428 0.72288 0.62402 0.90372 0.85264 0.90920 0.18293 0.03877 0.18223 1.17427 0.81427 0.72283 0.62190 0.86885 0.89203 0.90558 0.09417 0.14274 0.17984 1.17423 0.81422 0.72367 0.63485 0.85958 0.90620 0.92269 0.08783 0.17283 0.21285 1.17425 0.81419 0.72323 0.65544 0.87232 0.88145 0.92478 0.08870 0.15034 0.22434 1.17446 0.81396 0.76295 0.37398 0.89645 0.87400 0.76696 0.01000 -0.04878 0.18384 1.17414 0.81414 0.73455 0.36155 0.85196 0.91338 0.91005 -0.10539 -0.13233 0.25107 1.17455 0.81358 0.78218 0.32395 0.96954 0.79534 0.80420 0.16796 0.27938 0.21406 0.51507 0.27353 0.51257 0.27137 0.51465 0.27014 0.51350 0.27576 0.50980 0.25990 0.50976 0.25735 0.51170 0.26405 0.51218 0.25662 0.49895 0.17670 0.50435 0.19528 4.7558 -2.4354 0.7877 5.4009 -65.7421 -45.6416 -54.9972 4.3855 -0.4127 -2.7431 -10.2818 9.8187 0.4631 4.3855 -0.4127 -2.7431 39.4494 -20.4979 1.1705 -7.1440 -17.1446 0.4109 -3.5770 2.9187 7.2973 1.3727 -1196.9293 -480.7601 -93.0543 45.8408 7.9772 7.4210 -25.4743 5.1339 -9.9522 -253.3622 -185.2703 -112.6919 -4.6951 -4.6787 -4.5831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:4,3,6,5,9,8,7,2,1/CRV:5.2,6.3,7.3,8.1/rA:19NN1CCCCC3C3C2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.568207 0.000000 3.793428 5.501260 0.000000 4.272805 5.014085 1.543998 0.000000 2.458415 4.982743 1.544450 2.535743 0.000000 3.850766 3.624326 2.539941 1.544891 3.029020 0.000000 1.386345 3.505519 2.551460 2.898304 1.521650 2.566467 0.000000 2.436142 2.629060 2.886698 2.548525 2.547416 1.529206 1.390261 0.000000 2.822329 1.202477 4.303187 3.856285 3.841430 2.539812 2.421980 1.426691 0.000000 4.620240 6.574590 1.106041 2.194522 2.178374 3.506079 3.489357 3.948162 5.373180 0.000000 4.084960 5.574359 1.107612 2.177790 2.183198 2.757256 2.917203 3.126926 4.428410 1.781773 0.000000 5.342583 5.802282 2.190671 1.106095 3.500409 2.181009 3.959123 3.489943 4.698346 2.506103 2.545241 0.000000 4.401098 5.264057 2.176418 1.108377 2.751023 2.184707 3.141089 2.919808 4.147367 2.545940 3.090376 1.782246 0.000000 2.832528 5.483280 2.183171 2.894366 1.109831 3.600709 2.148174 3.154910 4.381007 2.437807 3.088007 3.854880 2.670257 0.000000 2.620094 5.584576 2.191072 3.494990 1.108863 3.954013 2.157835 3.352145 4.516246 2.580668 2.456001 4.349726 3.807013 1.777802 0.000000 4.417239 3.879274 2.914164 2.182117 3.625023 1.109997 3.195120 2.170904 2.925945 3.872179 2.698630 2.427647 3.085293 4.393672 4.362840 0.000000 4.530912 3.594333 3.491767 2.185796 3.940456 1.106624 3.361321 2.166054 2.719334 4.348090 3.811949 2.586647 2.444679 4.316413 4.938968 1.771640 0.000000 1.019803 2.929351 4.631074 4.903387 3.407880 4.196114 2.098253 2.672278 2.503079 5.531433 4.856410 5.957627 5.027624 3.767283 3.615123 4.712537 4.721806 0.000000 1.016069 4.548633 4.092317 4.836892 2.607031 4.661388 2.096350 3.350988 3.837437 4.743397 4.400529 5.896137 4.917600 2.827763 2.411233 5.218603 5.404928 1.750528 0.000000 2.5886697 1.3480603 0.9213622 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2703 LenP2D= 10006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -381.528694380740 -381.563255542685 -0.034561161945 -381.660725180246 -0.097469637561 -381.184428407192 0.476296773054 -381.646453033743 -0.462024626550 -381.709811359499 -0.063358325756 -381.709949320952 -0.000137961453 -381.709992728590 -0.000043407639 -381.710008708873 -0.000015980283 -381.710171100994 -0.000162392121 -381.710171240372 -0.000000139378 -381.710171229006 0.000000011367 -381.710171323688 -0.000000094682 -381.710171343118 -0.000000019430 -381.710171343631 -0.000000000514 -381.710171343698 -0.000000000067 -381.710171343725 -0.000000000027 -381.710171344 17 3.800259475782e+02 -1.735865266213e+03 5.498285803787e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19659481. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87108381e+00 -9.58174898e-01 3.09920092e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004741076 0.011329115 0.006174186 -0.091470534 0.012496582 0.001764011 0.007108871 0.000246631 -0.002605523 0.003592156 0.006097192 0.001549314 0.006541889 -0.004358640 -0.000452510 0.003005445 0.013363036 -0.000059116 -0.005512110 -0.024928359 -0.004120768 -0.005412247 0.012070670 0.001471979 0.083552913 -0.018377306 -0.002738777 0.000294275 -0.000671868 0.000608984 -0.001272667 0.000393867 0.000527237 -0.000233104 0.000467194 -0.000868571 -0.000451615 -0.001851036 0.000655503 -0.000317537 0.000382842 -0.000062616 -0.003264792 0.000537805 0.001096577 0.001319057 0.001339309 0.000729938 0.000508371 -0.001113685 -0.001442029 -0.011605961 0.003302812 -0.002659612 0.008876516 -0.010726161 0.000431794 0.091470534 0.017582697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -381.717940540718 -381.717952881910 -0.000012341192 -381.717951495280 0.000001386630 -381.717953325333 -0.000001830053 -381.717953366875 -0.000000041542 -381.717953378479 -0.000000011604 -381.717953382321 -0.000000003842 -381.717953382425 -0.000000000104 -381.717953382429 -0.000000000005 -381.717953382437 -0.000000000008 -381.717953382 10 3.796678482200e+02 -1.729552396438e+03 5.469198588159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658767. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -14.022023 -13.991476 -9.965607 -9.926974 -9.919666 -9.915483 -9.906005 -9.904414 -9.900701 -0.857589 -0.812074 -0.757050 -0.696133 -0.672686 -0.589204 -0.565378 -0.504644 -0.490539 -0.481985 -0.424892 -0.394111 -0.392126 -0.367987 -0.364459 -0.356286 -0.306200 -0.304265 -0.297381 -0.294835 -0.280008 -0.276244 -0.270332 -0.176344 -0.041371 -0.001188 0.051612 0.077210 0.086120 0.093373 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-0.17423 -0.36098 -0.25900 -0.12336 0.25113 0.46942 0.12954 -0.42662 -0.23203 0.23371 0.12563 -0.09274 0.33317 0.11781 -0.54858 0.16322 -0.03135 0.12413 -0.36875 0.10748 0.18239 -0.19804 0.42223 -2.55126 0.39823 0.09705 -0.52431 0.77776 -0.65521 0.60954 0.29452 0.71008 -0.22211 -0.19388 -0.17936 -0.06214 0.10396 0.32912 0.19651 0.04240 0.34515 -0.31948 0.53634 0.00117 -0.03960 0.00422 -0.03706 -0.00946 0.00042 0.01579 -0.02180 0.02252 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S 1.15905 0.83137 0.81373 0.76254 0.98678 0.96106 1.20501 0.20657 0.19228 0.54461 1.16040 0.82969 0.94590 0.76078 1.05556 0.79790 0.86204 0.16986 0.22385 0.25398 1.17429 0.81428 0.72307 0.62806 0.90208 0.84789 0.90773 0.18129 0.04142 0.17658 1.17429 0.81428 0.72300 0.62611 0.86498 0.88811 0.90386 0.09792 0.13754 0.18127 1.17425 0.81422 0.72432 0.63397 0.85455 0.90178 0.92322 0.09128 0.16898 0.21562 1.17428 0.81420 0.72355 0.65983 0.86448 0.87561 0.92593 0.08978 0.15527 0.21349 1.17448 0.81399 0.76396 0.36682 0.89228 0.87316 0.75941 -0.00546 -0.05542 0.18659 1.17417 0.81418 0.73181 0.39087 0.84232 0.89815 0.91414 -0.12104 -0.11160 0.26128 1.17462 0.81365 0.78468 0.36391 0.95977 0.77562 0.79005 0.14843 0.28339 0.22472 0.51465 0.27551 0.51286 0.27422 0.51442 0.27263 0.51309 0.27798 0.50964 0.25137 0.51169 0.26587 0.51242 0.26723 0.51300 0.25620 0.48826 0.16619 0.49515 0.19506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C H H H H H H H H H H -0.663003 -0.059951 -0.396684 -0.411381 -0.502200 -0.496439 0.230193 0.205732 -0.318839 0.209837 0.212921 0.212953 0.208929 0.238991 0.222447 0.220355 0.230795 0.345549 0.309795 0.00000 1.97412692e+00 -1.06188710e+00 6.63441881e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0177 -2.6990 0.1686 5.7001 -66.7981 -43.9857 -55.3995 4.0063 -0.4048 -0.3249 -11.4037 11.4087 -0.0050 4.0063 -0.4048 -0.3249 44.9004 -24.4866 -0.5720 -7.5647 -14.9642 1.9991 -2.6769 3.1385 0.3013 -0.3469 -1239.6128 -460.5994 -94.3676 31.0930 -2.0963 -0.4474 0.0666 1.7227 -0.1414 -254.5653 -191.2953 -112.8976 -1.1468 -3.0800 -7.4522 0 -381.7179534 2.66E-9 9.227E-5 -8.4783436,8.4820973,-0.0037537,2.9785642,-0.3009308,-0.2415805 C01 [X(C7H10N2)] 1.9741269 -1.0618871 0.0663442 @ -0.000055340 -0.000060320 0.000033431 -0.000372164 0.000002146 0.000001115 0.000019869 0.000004348 -0.000012988 0.000017040 -0.000028252 0.000004154 0.000023813 0.000053630 0.000020381 0.000018428 0.000167475 0.000017695 -0.000013232 0.000070722 -0.000049694 -0.000045621 -0.000320457 -0.000035843 0.000408679 0.000127881 -0.000004710 -0.000003210 -0.000000319 0.000005440 -0.000014098 -0.000008745 0.000008725 -0.000004429 0.000001005 -0.000010365 -0.000001790 -0.000006931 -0.000006641 0.000013543 -0.000015615 -0.000001470 -0.000017336 -0.000000851 -0.000017175 -0.000020418 -0.000024373 0.000014465 0.000001211 -0.000014965 0.000023735 0.000044161 0.000011033 0.000008679 0.000000893 0.000042587 0.000001064 112.0883 AuxInfo=1/0/N:4,3,6,5,9,8,7,2,1/CRV:5.2,6.3,7.3,8.1/rA:19NN1CCCCC3C3C2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000290175 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:4,3,6,5,9,8,7,2,1/CRV:5.2,6.3,7.3,8.1/rA:19NN1CCCCC3C3C2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10084.inp" -scrdir="/scratch/" chk=000290175-Freq.chk nprocshared=4 mem=7GB #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 000290175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 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 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 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 (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| 0.000409 0.000103 0.004188 0.001507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.543089e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.2467258401 110 256 110 33 33 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:4,3,6,5,9,8,7,2,1/CRV:5.2,6.3,7.3,8.1/rA:19NN1CCCCC3C3C2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.568207 0.000000 3.793427 5.501260 0.000000 4.272805 5.014086 1.543998 0.000000 2.458414 4.982744 1.544449 2.535744 0.000000 3.850765 3.624327 2.539941 1.544891 3.029020 0.000000 1.386345 3.505520 2.551460 2.898305 1.521650 2.566467 0.000000 2.436142 2.629061 2.886697 2.548525 2.547416 1.529206 1.390261 0.000000 2.822329 1.202477 4.303186 3.856285 3.841430 2.539812 2.421980 1.426691 0.000000 4.620240 6.574591 1.106041 2.194522 2.178375 3.506080 3.489357 3.948162 5.373180 0.000000 4.084960 5.574359 1.107612 2.177790 2.183198 2.757256 2.917204 3.126926 4.428410 1.781773 0.000000 5.342582 5.802282 2.190671 1.106095 3.500409 2.181008 3.959123 3.489943 4.698345 2.506103 2.545241 0.000000 4.401097 5.264058 2.176417 1.108376 2.751023 2.184707 3.141089 2.919808 4.147367 2.545939 3.090376 1.782246 0.000000 2.832528 5.483281 2.183171 2.894366 1.109831 3.600708 2.148173 3.154910 4.381007 2.437807 3.088007 3.854879 2.670257 0.000000 2.620094 5.584576 2.191072 3.494991 1.108863 3.954014 2.157835 3.352145 4.516246 2.580669 2.456001 4.349726 3.807014 1.777803 0.000000 4.417239 3.879274 2.914164 2.182117 3.625024 1.109997 3.195120 2.170904 2.925945 3.872179 2.698630 2.427647 3.085293 4.393672 4.362840 0.000000 4.530912 3.594333 3.491767 2.185796 3.940456 1.106623 3.361321 2.166054 2.719333 4.348090 3.811949 2.586647 2.444679 4.316413 4.938968 1.771639 0.000000 1.019804 2.929352 4.631073 4.903387 3.407880 4.196114 2.098254 2.672278 2.503079 5.531434 4.856410 5.957627 5.027624 3.767283 3.615123 4.712537 4.721806 0.000000 1.016070 4.548634 4.092317 4.836893 2.607031 4.661389 2.096350 3.350989 3.837437 4.743397 4.400529 5.896137 4.917600 2.827763 2.411233 5.218603 5.404928 1.750529 0.000000 C7H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:4,3,6,5,9,8,7,2,1/CRV:5.2,6.3,7.3,8.1/rA:19NN1CCCCC3C3C2HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.5886694 1.3480602 0.9213622 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= 2775 NPrTT= 14080 LenC2= 2703 LenP2D= 10006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -381.544324095009 -381.568523270283 -0.024199175274 -381.646215795821 -0.077692525538 -381.312173470997 0.334042324825 -381.685196500218 -0.373023029221 -381.717461446346 -0.032264946128 -381.717835619330 -0.000374172985 -381.717928197542 -0.000092578212 -381.717930664419 -0.000002466876 -381.717920333487 0.000010330931 -381.717920419683 -0.000000086196 -381.717920364898 0.000000054785 -381.717920429721 -0.000000064823 -381.717920431846 -0.000000002125 -381.717920432063 -0.000000000217 -381.717920432095 -0.000000000032 -381.717920432094 0.000000000001 -381.717920432 17 3.796679971108e+02 -1.729552557102e+03 5.469199137189e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19658951. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19656472. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.23D-15 1.67D-09 XBig12= 1.76D+02 8.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.23D-15 1.67D-09 XBig12= 1.76D+02 3.49D+00. 57 vectors produced by pass 2 Test12= 4.23D-15 1.67D-09 XBig12= 7.69D-01 1.33D-01. 57 vectors produced by pass 3 Test12= 4.23D-15 1.67D-09 XBig12= 5.08D-04 2.79D-03. 29 vectors produced by pass 4 Test12= 4.23D-15 1.67D-09 XBig12= 7.08D-08 8.99D-05. 3 vectors produced by pass 5 Test12= 4.23D-15 1.67D-09 XBig12= 9.23D-12 4.68D-07. 1 vectors produced by pass 6 Test12= 4.23D-15 1.67D-09 XBig12= 1.01D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 261 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.554 9.041 95.277 -0.716 -1.157 54.388 198.432 39.070 183.912 -3.256 -5.017 88.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT463.100S 2018-04-12T15:12:05.000+02:00 -14.02202 -13.99147 -9.96560 -9.92697 -9.91967 -9.91547 -9.90601 -9.90441 -9.90070 -0.85759 -0.81207 -0.75704 -0.69613 -0.67269 -0.58921 -0.56538 -0.50464 -0.49054 -0.48198 -0.42489 -0.39411 -0.39213 -0.36799 -0.36446 -0.35629 -0.30620 -0.30427 -0.29738 -0.29484 -0.28001 -0.27624 -0.27033 -0.17634 -0.04137 -0.00119 0.05161 0.07721 0.08613 0.09338 0.09795 0.11593 0.12499 0.13642 0.15315 0.15446 0.16188 0.18059 0.18867 0.18968 0.20524 0.20949 0.22383 0.26090 0.27070 0.27924 0.28590 0.29661 0.30303 0.33152 0.33620 0.35555 0.36912 0.38148 0.38711 0.40725 0.41765 0.41976 0.44147 0.46400 0.46898 0.48563 0.50369 0.52030 0.54028 0.55971 0.56318 0.63487 0.65437 0.68808 0.73521 0.73960 0.79303 0.87121 0.89099 0.91983 0.96155 0.96537 0.96825 1.03703 1.07242 1.08735 1.09965 1.11086 1.12617 1.16570 1.19924 1.26623 1.35204 1.37864 1.40927 1.45907 22.35995 22.54635 22.59668 22.62854 22.65662 22.66901 22.74203 31.48057 31.51325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C H H H H H H H H H H -0.662943 -0.059938 -0.396832 -0.411378 -0.502172 -0.496532 0.229968 0.206058 -0.318913 0.209878 0.212947 0.212971 0.208934 0.238998 0.222462 0.220351 0.230803 0.345541 0.309795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.007606 -0.059938 0.025993 0.010527 -0.040711 -0.045378 0.229968 0.206058 -0.318913 0.00000 1.87075736e+00 1.23522140e+00 -6.60230443e-02 1.07554038e+02 9.04143029e+00 9.52773275e+01 -7.15751051e-01 -1.15688392e+00 5.43879175e+01 -14.1113 -0.0009 -0.0006 -0.0005 1.4567 9.2268 96.0866 124.3658 129.9505 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 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 96.0675 124.3488 129.9461 244.4054 300.1366 336.5585 359.4679 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