Gaussian 09 GINC-KIMIK2124 CBGUSER 000050977 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.0852999999999 0 1 AuxInfo=1/0/N:13,14,9,8,10,12,11,7,6,5,3,4,2,1/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s1s6;s2s3s9;s1s5;s12;s2;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1509.inp" -scrdir="/scratch/" chk=000050977.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 9 10 10 12 13 13 13 14 14 14 10 12 11 14 11 7 12 7 8 10 9 15 16 11 17 18 19 20 13 21 22 23 24 25 26 1.4432 1.363 1.3662 1.4313 1.2232 1.2368 1.2234 1.3166 1.4654 1.4774 1.5258 1.0992 1.0995 1.5122 1.0963 1.0966 1.0979 1.0987 1.4986 1.0928 1.0928 1.0938 1.0932 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 10 11 7 7 8 4 6 6 6 9 9 15 8 8 8 11 11 17 1 1 1 6 6 19 2 2 3 1 1 5 12 12 12 21 21 22 2 2 2 24 24 25 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 14 8 10 10 6 9 15 16 15 16 16 11 17 18 17 18 18 6 19 20 19 20 20 3 9 9 5 13 13 21 22 23 22 23 23 24 25 26 25 26 26 116.0126 115.5021 112.2988 114.9239 110.3323 111.3983 110.3369 110.383 111.9458 106.8978 111.2661 105.7989 111.8525 110.6848 109.894 107.2373 108.1184 108.9529 113.4124 108.6768 108.7855 109.3981 109.6475 106.6968 125.8986 108.8739 125.2275 126.4185 109.4979 124.0835 109.8311 109.8355 109.3564 110.6596 108.5711 108.553 108.1191 110.2444 110.2435 108.7271 108.7215 110.7176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 12 12 12 10 10 14 14 11 11 11 8 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 15 15 15 16 16 16 8 8 17 17 18 18 1 1 1 5 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 12 12 11 11 14 14 14 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 6 19 20 5 13 3 9 24 25 26 4 4 9 15 16 9 15 16 1 19 20 1 19 20 11 17 18 11 17 18 11 17 18 2 3 2 3 2 3 21 22 23 21 22 23 177.1673 -60.9345 54.8712 0.0081 179.9046 -0.0083 -179.9572 -179.9921 61.2744 -61.2659 150.0036 -82.7899 -78.7699 163.2989 45.7277 151.6092 33.6779 -83.8932 -66.1926 172.3122 55.6237 62.0066 -59.4886 -176.1771 178.8933 59.3758 -61.011 -61.0535 179.4291 59.0422 54.0067 -65.5107 174.1025 178.8693 -1.08 -59.6039 120.4468 57.7399 -122.2095 -61.1496 60.775 179.803 118.7499 -119.3256 -0.2976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5152 LenP2D= 17037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.88D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00244 0.00316 0.00438 0.00575 0.00868 0.00981 0.01198 0.02197 0.02650 0.03147 0.03814 0.04304 0.04412 0.04837 0.05371 0.05555 0.07287 0.07462 0.07738 0.08288 0.09099 0.09293 0.10282 0.10711 0.12228 0.12927 0.13720 0.14795 0.15759 0.16004 0.16035 0.16142 0.16161 0.16555 0.20092 0.21569 0.22137 0.23242 0.24165 0.24586 0.25260 0.25759 0.26705 0.26819 0.30219 0.31251 0.32444 0.32894 0.33237 0.33769 0.33999 0.34152 0.34192 0.34335 0.34375 0.34394 0.34453 0.34493 0.34499 0.34737 0.35669 0.37317 0.39926 0.41204 0.44889 0.51688 0.56053 0.57152 0.83752 0.90782 0.93608 RFO step: Lambda=-5.02086840D-08. 1 2 3 0.00175427 0.00000287 0.00000000 0.00000254 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.83079 2.66168 2.63465 2.80570 2.36683 2.41249 2.36586 2.67257 2.78793 2.74144 2.91370 2.08711 2.08324 2.87177 2.08824 2.09057 2.08177 2.07961 2.85261 2.08293 2.08777 2.07743 2.07608 2.08396 2.08399 2.02999 2.01941 1.99637 2.12938 2.15341 2.00907 1.96541 1.92193 1.85138 1.91209 1.93520 1.87509 1.93005 1.94388 1.93159 1.90015 1.87936 1.87676 1.94968 1.89436 1.82580 1.93521 1.88366 1.97318 2.15227 1.92561 2.20529 2.14479 1.92447 2.21384 1.92842 1.91356 1.91582 1.87269 1.92755 1.90521 1.82758 1.92255 1.92394 1.94096 1.94173 1.90620 -1.67150 0.46749 2.57845 0.03512 -3.09246 0.01286 -3.12388 -3.13231 1.06248 -1.04229 -3.08586 -0.03752 -2.13562 2.00789 -0.01587 1.10068 -1.03899 -3.06276 -1.76686 2.40086 0.23095 1.27299 -0.84247 -3.01239 3.06221 0.94690 -1.13991 -1.07579 3.09209 1.00528 0.99086 -1.12445 3.07194 -3.05019 0.09644 -0.90917 2.23746 1.12063 -2.01593 -0.81431 1.24620 -2.94426 2.34198 -1.88070 0.21203 0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00008 0.00002 0.00002 -0.00004 0.00001 0.00016 0.00011 -0.00001 0.00010 -0.00006 0.00001 -0.00004 -0.00012 0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00005 0.00000 0.00007 0.00008 -0.00006 0.00009 -0.00009 -0.00014 0.00006 0.00015 -0.00015 0.00005 -0.00032 0.00028 -0.00008 0.00023 0.00015 0.00011 -0.00020 -0.00003 -0.00010 0.00006 -0.00001 0.00005 -0.00004 -0.00005 0.00005 0.00001 -0.00002 0.00008 0.00000 -0.00004 -0.00008 0.00007 0.00000 0.00011 -0.00006 0.00002 -0.00004 -0.00003 0.00090 0.00104 0.00105 0.00019 0.00002 0.00040 0.00056 -0.00122 -0.00130 -0.00129 0.00010 0.00025 0.00033 0.00049 0.00031 0.00018 0.00034 0.00016 -0.00004 -0.00027 -0.00026 0.00012 -0.00010 -0.00009 0.00101 0.00073 0.00061 0.00099 0.00070 0.00058 0.00112 0.00083 0.00072 0.00387 0.00404 0.00402 0.00420 0.00440 0.00458 -0.00135 -0.00136 -0.00123 -0.00153 -0.00154 -0.00141 0.00005 -0.00008 0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00010 0.00002 -0.00006 0.00006 0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00012 0.00001 0.00011 0.00001 -0.00003 -0.00006 -0.00004 0.00008 0.00004 0.00001 0.00009 0.00012 -0.00012 -0.00008 -0.00005 0.00002 0.00007 -0.00007 -0.00005 -0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00002 -0.00008 0.00010 -0.00001 -0.00008 -0.00009 0.00017 0.00002 0.00005 -0.00007 0.00006 -0.00006 0.00000 0.00013 0.00012 0.00007 0.00001 -0.00008 0.00025 0.00042 -0.00251 -0.00261 -0.00261 0.00013 0.00004 -0.00052 -0.00056 -0.00052 -0.00043 -0.00047 -0.00042 0.00023 0.00027 0.00024 0.00013 0.00017 0.00013 -0.00043 -0.00047 -0.00050 -0.00047 -0.00051 -0.00054 -0.00038 -0.00042 -0.00046 -0.00013 0.00005 0.00003 0.00021 -0.00001 0.00017 -0.00272 -0.00281 -0.00254 -0.00282 -0.00290 -0.00264 0.00008 -0.00005 0.00010 0.00002 -0.00002 -0.00007 0.00000 0.00026 0.00013 -0.00007 0.00016 -0.00006 -0.00002 -0.00005 -0.00008 0.00000 -0.00001 -0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00005 -0.00005 -0.00018 0.00001 0.00018 0.00009 -0.00009 0.00004 -0.00013 -0.00006 0.00010 0.00016 -0.00006 0.00018 -0.00044 0.00020 -0.00013 0.00026 0.00022 0.00004 -0.00025 -0.00003 -0.00005 0.00007 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00010 0.00018 -0.00001 -0.00012 -0.00017 0.00023 0.00002 0.00015 -0.00012 0.00008 -0.00010 -0.00003 0.00103 0.00116 0.00112 0.00020 -0.00006 0.00065 0.00098 -0.00373 -0.00391 -0.00390 0.00022 0.00030 -0.00019 -0.00007 -0.00020 -0.00025 -0.00013 -0.00027 0.00019 0.00001 -0.00002 0.00025 0.00006 0.00004 0.00058 0.00025 0.00010 0.00052 0.00019 0.00004 0.00074 0.00041 0.00026 0.00374 0.00409 0.00406 0.00440 0.00440 0.00474 -0.00407 -0.00417 -0.00378 -0.00435 -0.00444 -0.00405 2.83086 2.66163 2.63475 2.80572 2.36681 2.41242 2.36586 2.67283 2.78806 2.74138 2.91386 2.08705 2.08322 2.87172 2.08815 2.09057 2.08177 2.07960 2.85257 2.08298 2.08774 2.07742 2.07608 2.08395 2.08400 2.02994 2.01936 1.99619 2.12939 2.15358 2.00916 1.96532 1.92196 1.85125 1.91203 1.93530 1.87525 1.92999 1.94405 1.93115 1.90034 1.87923 1.87702 1.94990 1.89440 1.82556 1.93517 1.88361 1.97325 2.15223 1.92563 2.20531 2.14474 1.92449 2.21386 1.92832 1.91374 1.91580 1.87257 1.92737 1.90544 1.82759 1.92270 1.92382 1.94104 1.94163 1.90617 -1.67047 0.46865 2.57957 0.03532 -3.09252 0.01350 -3.12290 -3.13604 1.05857 -1.04619 -3.08563 -0.03722 -2.13581 2.00782 -0.01608 1.10043 -1.03912 -3.06302 -1.76667 2.40087 0.23093 1.27323 -0.84241 -3.01236 3.06279 0.94715 -1.13980 -1.07527 3.09228 1.00533 0.99160 -1.12404 3.07220 -3.04644 0.10053 -0.90511 2.24187 1.12502 -2.01119 -0.81838 1.24203 -2.94804 2.33764 -1.88514 0.20798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.008505 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.774948e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 9 10 10 12 13 13 13 14 14 14 10 12 11 14 11 7 12 7 8 10 9 15 16 11 17 18 19 20 13 21 22 23 24 25 26 1.498 1.4085 1.3942 1.4847 1.2525 1.2766 1.252 1.4143 1.4753 1.4507 1.5419 1.1045 1.1024 1.5197 1.105 1.1063 1.1016 1.1005 1.5095 1.1022 1.1048 1.0993 1.0986 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 10 11 7 7 8 4 6 6 6 9 9 15 8 8 8 11 11 17 1 1 1 6 6 19 2 2 3 1 1 5 12 12 12 21 21 22 2 2 2 24 24 25 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 14 8 10 10 6 9 15 16 15 16 16 11 17 18 17 18 18 6 19 20 19 20 20 3 9 9 5 13 13 21 22 23 22 23 23 24 25 26 25 26 26 116.31 115.7036 114.3837 122.0046 123.3811 115.1113 112.6099 110.1184 106.0761 109.5546 110.8788 107.4345 110.5836 111.3759 110.6721 108.8704 107.6792 107.5306 111.7086 108.539 104.6108 110.8791 107.9259 113.055 123.3161 110.3292 126.354 122.8871 110.2638 126.8436 110.4903 109.639 109.7682 107.2972 110.4403 109.1603 104.7124 110.1542 110.2338 111.2085 111.253 109.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 12 12 12 10 10 14 14 11 11 11 8 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 15 15 15 16 16 16 8 8 17 17 18 18 1 1 1 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 10 10 10 12 12 11 11 14 14 14 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 6 19 20 5 13 3 9 24 25 26 4 4 9 15 16 9 15 16 1 19 20 1 19 20 11 17 18 11 17 18 11 17 18 2 3 2 3 2 3 21 22 23 21 22 -95.7697 26.7855 147.7343 2.0124 -177.1851 0.7367 -178.9852 -179.4682 60.8757 -59.7187 -176.8066 -2.1498 -122.3622 115.0436 -0.9095 63.0643 -59.5299 -175.4831 -101.2335 137.5594 13.2323 72.9369 -48.2703 -172.5974 175.4514 54.2532 -65.3118 -61.6382 177.1636 57.5985 56.7722 -64.426 176.0089 -174.7627 5.5258 -52.0915 128.1971 64.2072 -115.5043 -46.6563 71.4018 -168.6935 134.1858 -107.7561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,14,9,8,10,12,11,7,6,5,3,4,2,1/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s1s6;s2s3s9;s1s5;s12;s2;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82913 -18.82106 -18.81065 -18.77543 -18.77528 -14.12898 -14.07025 -10.04565 -10.04117 -10.01493 -9.95615 -9.94822 -9.92378 -9.90932 -1.11375 -1.05280 -1.04389 -0.97205 -0.96476 -0.92110 -0.74720 -0.73222 -0.69158 -0.67928 -0.62707 -0.57234 -0.53381 -0.51454 -0.50558 -0.47900 -0.46581 -0.46089 -0.44812 -0.44391 -0.43477 -0.42717 -0.42041 -0.40789 -0.40581 -0.38407 -0.37202 -0.36715 -0.36220 -0.35026 -0.34536 -0.33271 -0.32773 -0.31431 -0.28338 -0.27391 -0.25344 -0.24502 -0.23704 -0.19554 -0.13749 -0.05193 -0.05004 0.04976 0.05062 0.07255 0.08259 0.09489 0.09992 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0.11120 0.15262 0.06068 -0.14688 0.17704 -0.01115 -0.40922 -0.15522 0.68510 -1.48974 -0.39380 0.13216 0.30490 -0.87355 -0.16910 -0.30368 -0.12310 0.15764 0.00897 -0.05561 0.03941 -0.09416 0.09690 -0.08887 -0.25479 -0.17902 0.00706 -0.06257 0.19263 0.07310 -0.06817 0.09809 0.06433 -0.07870 0.01964 0.26441 -0.31198 0.27506 -0.18209 0.17099 -0.01566 -0.12574 -0.01177 -0.11490 -0.03709 0.16795 -0.19532 -0.09316 -0.05818 -0.02910 0.28405 0.36144 -0.55260 0.19047 0.14202 0.10239 -0.28700 -1.02257 -0.55577 -0.18070 0.37189 -0.06466 0.40466 -0.78006 0.40865 0.35816 -0.31359 0.40523 -0.81572 1.75879 -0.21208 -0.73089 -0.20505 0.34761 -0.10398 0.45667 -0.25160 -0.07873 0.13759 0.10636 -0.19777 0.18886 0.00514 0.02639 0.42388 0.35104 0.00302 -0.00433 0.02401 -0.04689 -0.17117 0.00273 0.00233 -0.01497 -0.00109 0.00046 0.01114 -0.03995 0.04366 -0.00434 -0.01529 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85934 0.94885 0.86643 1.09168 1.16993 1.19657 0.24063 0.33726 0.37908 1.13232 0.85933 0.95020 0.87035 0.99207 1.20215 1.25800 0.11828 0.38600 0.45875 1.13248 0.85920 0.97545 0.84197 1.30025 1.07983 1.01860 0.43700 0.21858 0.35543 1.13269 0.85889 0.99308 0.91067 0.93574 0.99919 1.37685 0.31799 0.21315 0.44962 1.13250 0.85919 0.97690 0.84196 1.17750 1.12288 1.09460 0.37052 0.39096 0.25427 1.15937 0.83064 0.85705 0.68438 0.95511 1.01492 1.07764 0.16265 0.13300 0.17192 1.16024 0.82968 0.95161 0.85202 0.79722 0.87516 1.09318 0.19136 0.00170 0.19151 1.17424 0.81420 0.73420 0.61998 0.82989 0.85549 0.97996 0.03468 0.08860 0.24583 1.17418 0.81412 0.72679 0.63552 0.85959 0.90666 0.94676 0.06657 0.15752 0.21778 1.17436 0.81419 0.75222 0.60376 0.83683 0.90379 0.84799 0.13536 0.18421 0.09855 1.17458 0.81401 0.80589 0.21899 0.84451 0.88106 0.74119 0.03818 0.08411 0.16372 1.17459 0.81407 0.81396 0.18614 0.78523 0.79543 0.88784 0.07850 0.10231 0.06826 1.17413 0.81430 0.72890 0.70267 0.94532 0.91457 0.90579 0.20606 0.18486 0.17639 1.17427 0.81435 0.75073 0.65988 0.80543 0.88305 0.98157 0.12266 0.14000 0.19431 0.51450 0.25495 0.50949 0.21438 0.50890 0.22548 0.50887 0.23145 0.51347 0.22116 0.51112 0.20539 0.50732 0.24317 0.50702 0.24039 0.50766 0.24502 0.51547 0.24346 0.51424 0.24565 0.51409 0.24388 -2.6282 2.3601 -0.1621 3.5361 -70.4460 -93.0573 -83.1110 3.3478 8.7396 2.0797 11.7588 -10.8525 -0.9062 3.3478 8.7396 2.0797 -131.9657 19.1672 -1.0851 13.0523 20.7006 45.5294 -7.5112 -0.4385 -6.0093 17.9580 -4031.3423 -1019.6987 -256.9611 -137.0740 184.8056 68.9881 -1.9202 -6.1328 -8.5292 -890.1707 -831.6203 -201.4593 25.9120 9.1121 -13.0320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,14,9,8,10,12,11,7,6,5,3,4,2,1/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s1s6;s2s3s9;s1s5;s12;s2;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.242926 0.000000 5.633215 2.330386 0.000000 3.563316 6.920679 6.322964 0.000000 2.338003 4.910252 4.692035 5.376323 0.000000 2.440523 4.895579 4.307785 2.272083 3.448301 0.000000 3.407631 5.824282 5.081703 1.276636 4.822132 1.414262 0.000000 3.221986 3.746168 2.840063 3.580979 3.343964 1.475308 2.428878 0.000000 4.042173 2.392769 2.476811 4.614860 3.372609 2.510564 3.561016 1.541863 0.000000 1.497987 5.495870 5.230299 2.726273 2.767952 1.450709 2.505877 2.576089 3.185405 0.000000 5.249524 1.394199 1.252471 5.918961 4.201521 3.837820 4.749545 2.516805 1.519673 4.614256 0.000000 1.408498 5.893944 5.336430 4.867789 1.251961 3.289756 4.495075 3.531238 4.041118 2.469449 4.995619 0.000000 2.394856 7.158337 6.358461 5.862082 2.472361 4.562866 5.600325 4.779337 5.429889 3.787140 6.218213 1.509535 0.000000 7.522438 1.484714 2.741622 8.257762 6.042184 6.231470 7.101468 4.953227 3.770599 6.894691 2.437979 7.049315 8.183105 0.000000 2.987538 4.078189 2.774508 4.195380 2.889156 2.125383 3.132847 1.104452 2.176488 2.882587 2.771708 2.992431 4.039450 5.125887 0.000000 4.092758 4.020596 2.785241 3.648551 4.414682 2.071850 2.375569 1.102403 2.191847 3.434828 2.752279 4.520315 5.657506 5.068572 1.778961 0.000000 4.608610 2.588270 3.205798 4.496257 4.188337 2.754184 3.536982 2.200117 1.105046 3.454397 2.148676 4.818838 6.274495 4.013479 3.104409 2.582397 0.000000 3.698555 2.663942 3.129539 4.986670 2.566095 2.827818 4.105678 2.192150 1.106283 2.972142 2.134099 3.451915 4.872987 4.050823 2.509890 3.109072 1.783664 0.000000 2.122952 4.942150 5.101389 3.635914 2.364037 2.111229 3.323052 2.817507 2.858045 1.101628 4.289767 2.538505 3.996047 6.370008 3.157975 3.807816 3.081708 2.333968 0.000000 2.070437 6.399437 6.207960 2.239392 3.734591 2.073252 2.556598 3.455176 4.089900 1.100484 5.566855 3.280448 4.412949 7.832131 3.867327 4.142037 4.141411 3.936904 1.836893 0.000000 2.572700 7.570094 6.460659 5.655164 3.242485 4.577644 5.408966 4.812317 5.732313 4.030985 6.484122 2.158355 1.102238 8.563553 4.011093 5.531788 6.588302 5.368574 4.495749 4.584504 0.000000 2.749953 7.972595 7.348891 6.166602 3.106051 5.141682 6.115299 5.586565 6.189761 4.127869 7.103982 2.149490 1.104801 9.061158 4.968656 6.494983 6.935128 5.553565 4.309042 4.534397 1.777542 0.000000 3.333167 7.130179 6.338232 6.802146 2.641067 5.280911 6.410270 5.232584 5.710254 4.601274 6.273612 2.147030 1.099327 8.007936 4.379815 6.115006 6.643434 5.087472 4.639899 5.342450 1.808256 1.796206 0.000000 8.218916 2.059086 3.805376 8.938042 6.641877 6.952582 7.839392 5.781470 4.449981 7.510264 3.314554 7.727310 8.902027 1.098615 6.031075 5.955610 4.517227 4.598423 6.869607 8.403052 9.371974 9.715745 8.710898 0.000000 7.508160 2.132788 2.739865 8.645828 5.847340 6.507752 7.476250 5.165441 4.123431 7.091908 2.735271 6.862425 7.845561 1.102787 5.100430 5.360390 4.613748 4.261154 6.582840 8.102476 8.228521 8.760939 7.537383 1.816500 0.000000 7.972976 2.133799 2.716482 8.340221 6.723710 6.448392 7.135583 5.120794 4.130857 7.305921 2.728149 7.623864 8.749174 1.102799 5.348518 4.995054 4.294481 4.656069 6.911784 8.207811 9.011614 9.673601 8.627670 1.816992 1.798023 0.000000 0.8230109 0.3619813 0.2756112 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= 160 160 160 160 161 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5279 LenP2D= 17579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.85D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.188649328543 -758.165893917413 0.022755411130 -755.605557578719 2.560336338694 -758.281672540306 -2.676114961587 -758.469248257121 -0.187575716815 -758.505558083703 -0.036309826582 -758.527929917692 -0.022371833990 -758.530029922737 -0.002100005044 -758.530201878922 -0.000171956185 -758.530296132039 -0.000094253117 -758.530335203211 -0.000039071172 -758.530384568755 -0.000049365544 -758.530410356983 -0.000025788228 -758.530413289981 -0.000002932998 -758.530511296650 -0.000098006669 -758.530511398723 -0.000000102073 -758.530511397480 0.000000001243 -758.530511421457 -0.000000023977 -758.530511427594 -0.000000006137 -758.530511427903 -0.000000000308 -758.530511427948 -0.000000000045 -758.530511427973 -0.000000000025 -758.530511428 22 7.564445774046e+02 -3.578390490847e+03 1.163097190315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03401092e+00 9.28552772e-01 -6.37617095e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.025392044 -0.002511147 0.021241531 -0.002128385 -0.017954838 -0.005912216 0.001217007 0.041756093 0.013053228 0.035433342 -0.056291556 -0.002340073 0.011436920 -0.014260807 -0.039503998 0.019064624 0.102414735 -0.065024397 -0.035668771 -0.034669737 0.077788504 -0.015810785 0.016247652 0.004814658 0.000623019 0.000105830 0.003588857 -0.000953529 -0.033218016 -0.042038047 0.017940479 -0.034866897 -0.010394676 0.013687346 0.024260700 0.030062161 0.006637454 0.003703791 0.000352368 -0.022449150 0.010974239 0.002221760 0.006086280 0.000390548 -0.001783370 -0.000159269 -0.000660114 0.005109058 -0.000968215 -0.007262063 0.000342728 -0.001176245 -0.005972024 -0.003429675 -0.003309519 0.000864925 -0.002357599 0.001038630 -0.004533780 0.000436633 -0.004984092 0.003467356 0.005592286 -0.002648524 -0.000654706 0.007750669 0.003678763 0.001195497 -0.001806835 -0.001437005 -0.005865572 -0.001940831 0.000319498 0.007609270 -0.000769936 -0.000077829 0.005730621 0.004947214 0.102414735 0.023000247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.597114522802 -758.597181296346 -0.000066773545 -758.597181541491 -0.000000245145 -758.597181080083 0.000000461408 -758.597181841318 -0.000000761235 -758.597181864785 -0.000000023467 -758.597181865650 -0.000000000865 -758.597181865743 -0.000000000093 -758.597181865756 -0.000000000013 -758.597181865775 -0.000000000020 -758.597181866 10 7.553620326030e+02 -3.601395292571e+03 1.175573085214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826073 -18.816022 -18.795646 -18.784526 -18.771041 -14.126063 -14.078486 -10.052874 -10.040001 -10.005674 -9.956866 -9.955395 -9.929014 -9.923555 -1.058440 -1.028332 -1.017629 -0.954188 -0.940227 -0.889971 -0.738475 -0.722718 -0.681670 -0.674966 -0.623315 -0.569897 -0.521050 -0.506127 -0.490860 -0.477286 -0.456409 -0.448905 -0.446006 -0.429767 -0.423047 -0.422530 -0.414663 -0.403930 -0.387654 -0.377308 -0.371908 -0.363619 -0.361446 -0.352452 -0.337973 -0.328955 -0.324036 -0.312754 -0.289287 -0.266241 -0.253541 -0.246497 -0.236905 -0.202465 -0.111868 -0.068392 -0.054515 0.032177 0.038511 0.064777 0.079456 0.084728 0.094056 0.099956 0.104958 0.107314 0.124159 0.133417 0.144767 0.150561 0.158375 0.162907 0.165506 0.170940 0.176431 0.183604 0.193970 0.200047 0.204438 0.221143 0.231747 0.236132 0.242985 0.246119 0.251809 0.256383 0.279348 0.282546 0.300645 0.306470 0.317001 0.348321 0.349251 0.369639 0.383139 0.392370 0.401452 0.403844 0.409064 0.441280 0.461392 0.480530 0.493216 0.501122 0.537396 0.538973 0.581567 0.606650 0.627270 0.631145 0.651896 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13247 0.85921 0.95682 0.89650 1.18334 0.98890 1.22804 0.39161 0.15021 0.44802 1.13242 0.85927 0.95375 0.89027 1.04379 1.19602 1.17229 0.23040 0.40982 0.37379 1.13254 0.85915 0.97712 0.85843 1.23385 1.06787 1.07306 0.42376 0.34580 0.26864 1.13272 0.85892 0.98969 0.92798 1.01780 1.08349 1.19964 0.27488 0.33757 0.42870 1.13253 0.85916 0.97449 0.86363 1.06883 1.28057 1.02872 0.27657 0.43909 0.33376 1.15941 0.83083 0.84720 0.68029 1.01941 0.97998 1.01438 0.18874 0.15148 0.19482 1.16059 0.82951 0.97118 0.84690 0.95985 0.80303 0.89894 0.14141 0.09737 0.21899 1.17429 0.81426 0.73527 0.62952 0.82427 0.89791 0.92278 0.08706 0.13615 0.11352 1.17421 0.81417 0.72542 0.65307 0.87209 0.91938 0.90869 0.11837 0.18039 0.13969 1.17437 0.81428 0.75126 0.63127 0.82642 0.87123 0.88854 0.11148 0.12815 0.12456 1.17468 0.81400 0.80859 0.24057 0.83163 0.79106 0.80269 0.07473 0.13554 0.06839 1.17472 0.81401 0.81800 0.22194 0.85215 0.81312 0.75057 0.06735 0.04317 0.12895 1.17416 0.81434 0.72754 0.71686 0.89751 0.91361 0.93812 0.17075 0.18264 0.20740 1.17437 0.81433 0.75197 0.67397 0.76949 0.87863 0.98065 0.11094 0.15117 0.19764 0.51046 0.24039 0.50728 0.22692 0.50526 0.23605 0.50262 0.21084 0.50740 0.23334 0.50369 0.22723 0.50251 0.24047 0.50124 0.24338 0.50434 0.24635 0.51281 0.25097 0.50981 0.24611 0.50971 0.24664 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C H H H H H H H H H H H H -0.235122 -0.261796 -0.240215 -0.251376 -0.257362 -0.066544 0.072240 -0.335010 -0.505477 -0.321550 0.258124 0.316028 -0.742934 -0.503179 0.249149 0.265801 0.258686 0.286540 0.259252 0.269074 0.257020 0.255385 0.249311 0.236215 0.244083 0.243655 0.00000 -1.48145984e-01 1.05499219e+00 -1.00814873e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3765 2.6815 -2.5625 3.7281 -65.8968 -90.9223 -88.8641 7.5152 1.8899 7.1760 15.9976 -9.0279 -6.9697 7.5152 1.8899 7.1760 -24.8050 52.6030 -42.2023 -6.5719 53.8177 -41.0507 14.5681 3.5193 -40.0309 28.0399 -2625.8881 -1443.2990 -462.4226 160.8412 -36.5981 280.5821 276.9228 -86.7553 206.9278 -682.6923 -617.9573 -344.0161 32.2123 -42.5134 85.9147 0 -758.5971819 3.756E-9 1.933E-5 11.8938066,-6.7120067,-5.1818,5.5873676,1.4050902,5.335193 C01 [X(C7H12N2O5)] -0.148146 1.0549922 -1.0081487 @ 0.000016703 0.000029949 -0.000025878 0.000007116 -0.000043504 0.000035376 0.000001568 -0.000005724 -0.000023883 -0.000001755 -0.000008920 0.000010214 0.000003729 -0.000009518 0.000024512 -0.000005051 0.000019459 -0.000041910 0.000000554 0.000024530 -0.000012439 0.000034862 -0.000052070 0.000025349 0.000046966 0.000027856 0.000010562 -0.000047966 0.000019845 0.000005576 -0.000026294 0.000031399 0.000023786 -0.000033251 -0.000017622 -0.000009929 0.000015537 0.000008039 -0.000019380 0.000016004 0.000030864 -0.000013171 -0.000012287 -0.000004057 0.000003452 0.000005662 0.000023685 -0.000002835 -0.000018748 -0.000009022 -0.000023120 -0.000006015 -0.000017400 0.000000177 0.000007174 -0.000005913 0.000002231 0.000004921 -0.000013882 0.000009008 -0.000006337 0.000002382 0.000003613 0.000006905 -0.000014943 0.000011655 -0.000000497 -0.000003086 -0.000009284 0.000001264 0.000003125 0.000000400 -0.000002304 -0.000001985 0.000012972 -0.000008460 -0.000013486 0.000002948 192.0852999999999 AuxInfo=1/0/N:13,14,9,8,10,12,11,7,6,5,3,4,2,1/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s1s6;s2s3s9;s1s5;s12;s2;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000050977 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.0852999999999 0 1 AuxInfo=1/0/N:13,14,9,8,10,12,11,7,6,5,3,4,2,1/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s1s6;s2s3s9;s1s5;s12;s2;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5410.inp" -scrdir="/scratch/" chk=000050977-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000053 0.138215 0.033907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.935534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.8629678657 164 384 164 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,14,9,8,10,12,11,7,6,5,3,4,2,1/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s1s6;s2s3s9;s1s5;s12;s2;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.242926 0.000000 5.633215 2.330386 0.000000 3.563317 6.920679 6.322964 0.000000 2.338004 4.910252 4.692035 5.376324 0.000000 2.440523 4.895579 4.307785 2.272083 3.448302 0.000000 3.407631 5.824282 5.081703 1.276636 4.822132 1.414261 0.000000 3.221986 3.746168 2.840062 3.580979 3.343965 1.475308 2.428878 0.000000 4.042173 2.392769 2.476811 4.614861 3.372609 2.510565 3.561016 1.541863 0.000000 1.497987 5.495870 5.230299 2.726273 2.767952 1.450709 2.505878 2.576090 3.185406 0.000000 5.249524 1.394200 1.252471 5.918962 4.201521 3.837820 4.749545 2.516805 1.519672 4.614256 0.000000 1.408499 5.893944 5.336429 4.867790 1.251961 3.289756 4.495075 3.531238 4.041118 2.469449 4.995618 0.000000 2.394857 7.158336 6.358460 5.862083 2.472360 4.562866 5.600325 4.779338 5.429889 3.787140 6.218213 1.509535 0.000000 7.522438 1.484714 2.741622 8.257762 6.042184 6.231470 7.101468 4.953227 3.770598 6.894691 2.437979 7.049315 8.183105 0.000000 2.987538 4.078189 2.774508 4.195380 2.889156 2.125383 3.132848 1.104452 2.176489 2.882587 2.771707 2.992431 4.039451 5.125887 0.000000 4.092758 4.020596 2.785240 3.648551 4.414682 2.071851 2.375569 1.102403 2.191848 3.434829 2.752279 4.520315 5.657507 5.068572 1.778961 0.000000 4.608610 2.588271 3.205798 4.496257 4.188338 2.754184 3.536982 2.200116 1.105047 3.454397 2.148676 4.818838 6.274496 4.013479 3.104409 2.582397 0.000000 3.698555 2.663942 3.129539 4.986670 2.566096 2.827818 4.105678 2.192150 1.106282 2.972142 2.134099 3.451915 4.872987 4.050823 2.509890 3.109071 1.783664 0.000000 2.122952 4.942150 5.101390 3.635915 2.364037 2.111229 3.323053 2.817508 2.858046 1.101627 4.289767 2.538505 3.996046 6.370009 3.157976 3.807817 3.081709 2.333968 0.000000 2.070437 6.399438 6.207960 2.239393 3.734592 2.073252 2.556598 3.455177 4.089901 1.100485 5.566855 3.280449 4.412949 7.832132 3.867328 4.142038 4.141412 3.936905 1.836894 0.000000 2.572700 7.570094 6.460659 5.655164 3.242485 4.577644 5.408966 4.812318 5.732314 4.030984 6.484122 2.158355 1.102239 8.563554 4.011093 5.531788 6.588302 5.368574 4.495749 4.584505 0.000000 2.749952 7.972595 7.348890 6.166602 3.106051 5.141682 6.115299 5.586565 6.189760 4.127868 7.103981 2.149490 1.104800 9.061158 4.968655 6.494983 6.935127 5.553564 4.309041 4.534396 1.777542 0.000000 3.333167 7.130179 6.338233 6.802147 2.641067 5.280911 6.410270 5.232585 5.710254 4.601274 6.273612 2.147029 1.099326 8.007936 4.379815 6.115006 6.643434 5.087473 4.639899 5.342450 1.808256 1.796206 0.000000 8.218915 2.059085 3.805376 8.938042 6.641877 6.952582 7.839391 5.781469 4.449980 7.510264 3.314554 7.727309 8.902026 1.098614 6.031075 5.955610 4.517227 4.598423 6.869607 8.403052 9.371974 9.715745 8.710898 0.000000 7.508161 2.132788 2.739866 8.645829 5.847340 6.507753 7.476250 5.165441 4.123431 7.091909 2.735271 6.862424 7.845561 1.102787 5.100431 5.360391 4.613749 4.261154 6.582840 8.102477 8.228521 8.760939 7.537384 1.816500 0.000000 7.972976 2.133798 2.716482 8.340221 6.723710 6.448392 7.135583 5.120793 4.130857 7.305921 2.728149 7.623864 8.749173 1.102798 5.348518 4.995054 4.294481 4.656069 6.911784 8.207812 9.011613 9.673600 8.627671 1.816991 1.798023 0.000000 C7H12N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,14,9,8,10,12,11,7,6,5,3,4,2,1/CRV:6.3,7.3,8.2,10.1,11.1,12.1/rA:26OOO1O1O1NN2CCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s1s6;s2s3s9;s1s5;s12;s2;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8230107 0.3619813 0.2756112 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= 5886 NPrTT= 30220 LenC2= 5279 LenP2D= 17579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.85D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.242233588675 -758.296258539781 -0.054024951106 -758.307641499698 -0.011382959917 -757.766781751281 0.540859748417 -758.553955165987 -0.787173414706 -758.569865897835 -0.015910731849 -758.590956031259 -0.021090133424 -758.596741370270 -0.005785339011 -758.597166345103 -0.000424974833 -758.597173888829 -0.000007543725 -758.597182910317 -0.000009021488 -758.597181510801 0.000001399516 -758.597183125865 -0.000001615064 -758.597183135767 -0.000000009902 -758.597183144755 -0.000000008987 -758.597183145070 -0.000000000316 -758.597183145073 -0.000000000003 -758.597183145090 -0.000000000016 -758.597183145 18 7.553619923142e+02 -3.601395155221e+03 1.175573011896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790986. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.33D-15 1.23D-09 XBig12= 1.72D+02 6.16D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.33D-15 1.23D-09 XBig12= 1.97D+02 3.21D+00. 78 vectors produced by pass 2 Test12= 7.33D-15 1.23D-09 XBig12= 5.38D-01 8.18D-02. 78 vectors produced by pass 3 Test12= 7.33D-15 1.23D-09 XBig12= 1.94D-04 1.56D-03. 55 vectors produced by pass 4 Test12= 7.33D-15 1.23D-09 XBig12= 2.79D-08 2.29D-05. 4 vectors produced by pass 5 Test12= 7.33D-15 1.23D-09 XBig12= 3.10D-12 2.76D-07. 1 vectors produced by pass 6 Test12= 7.33D-15 1.23D-09 XBig12= 7.66D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.685 -14.103 118.285 -3.188 -0.212 84.042 212.204 -58.531 215.335 -10.320 5.171 162.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT746S 2017-05-16T08:25:31.000+02:00 -18.82607 -18.81602 -18.79564 -18.78452 -18.77104 -14.12607 -14.07851 -10.05287 -10.04000 -10.00567 -9.95687 -9.95540 -9.92901 -9.92355 -1.05844 -1.02833 -1.01763 -0.95419 -0.94023 -0.88998 -0.73847 -0.72272 -0.68167 -0.67497 -0.62332 -0.56990 -0.52105 -0.50613 -0.49086 -0.47729 -0.45641 -0.44891 -0.44601 -0.42976 -0.42305 -0.42253 -0.41466 -0.40393 -0.38765 -0.37731 -0.37191 -0.36362 -0.36145 -0.35245 -0.33797 -0.32895 -0.32404 -0.31276 -0.28928 -0.26624 -0.25354 -0.24650 -0.23691 -0.20247 -0.11187 -0.06839 -0.05452 0.03218 0.03852 0.06477 0.07946 0.08474 0.09405 0.09995 0.10494 0.10731 0.12416 0.13342 0.14476 0.15055 0.15838 0.16290 0.16550 0.17094 0.17643 0.18360 0.19397 0.20004 0.20445 0.22116 0.23174 0.23613 0.24300 0.24612 0.25180 0.25638 0.27935 0.28255 0.30064 0.30646 0.31702 0.34833 0.34921 0.36966 0.38314 0.39238 0.40146 0.40384 0.40905 0.44127 0.46137 0.48055 0.49322 0.50112 0.53740 0.53897 0.58157 0.60665 0.62725 0.63113 0.65188 0.66849 0.68406 0.69461 0.71493 0.73468 0.75123 0.76846 0.79795 0.81855 0.82570 0.83354 0.85207 0.86208 0.88906 0.89901 0.92954 0.94841 0.96140 1.03073 1.03591 1.03994 1.06710 1.07571 1.08361 1.09015 1.10391 1.12456 1.14026 1.15901 1.22758 1.23822 1.28365 1.34900 1.44383 1.61246 1.61695 1.63602 1.69747 1.72799 22.34450 22.36947 22.46033 22.49715 22.54880 22.59257 22.63946 31.28790 31.43088 41.46222 41.48047 41.49110 41.50973 41.52819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C H H H H H H H H H H H H -0.235129 -0.261789 -0.240220 -0.251376 -0.257383 -0.066763 0.072259 -0.334873 -0.505464 -0.321246 0.258135 0.316042 -0.742934 -0.503207 0.249099 0.265774 0.258667 0.286547 0.259200 0.268987 0.257012 0.255393 0.249308 0.236215 0.244080 0.243664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N N C C C C C C C -0.235129 -0.261789 -0.240220 -0.251376 -0.257383 -0.066763 0.072259 0.180000 0.039750 0.206942 0.258135 0.316042 0.018779 0.220753 0.00000 4.92513428e-01 -1.25424537e+00 -5.79163168e-01 1.28684720e+02 -1.41028358e+01 1.18285400e+02 -3.18782322e+00 -2.11756706e-01 8.40417442e+01 -10.4089 -7.4506 0.0005 0.0006 0.0011 3.5743 17.3459 23.1663 27.6073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3232 23.0473 27.5623 43.8958 67.5103 77.9289 83.6594 90.2766 104.0285 172.1504 174.4621 207.8280 233.2026 272.8353 303.5348 329.4589 357.8163 420.7262 454.0323 518.1468 558.4271 573.7628 622.2573 630.5073 694.8607 770.8979 784.5071 828.2971 859.4095 876.4952 927.8739 953.7094 985.4369 1030.0017 1044.1609 1069.7937 1109.7576 1113.8886 1143.1946 1149.5706 1189.0209 1214.1053 1239.2783 1291.3062 1300.5495 1334.1510 1359.8201 1375.1071 1385.5788 1395.6832 1423.3410 1434.7848 1443.7289 1450.9535 1453.0824 1453.1396 1463.3368 1464.4487 1643.4677 1649.6238 3005.5978 3007.3272 3009.9019 3024.8361 3050.2784 3064.9622 3098.3388 3099.9867 3109.3206 3127.0452 3146.0432 3152.4227 5.7522 4.6380 1.0703 6.9549 5.1962 2.4807 1.2637 3.5260 3.7918 3.0115 6.3552 4.8082 6.2430 5.8832 5.8179 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