Gaussian 09 GINC-KIMIK2066 CBGUSER 000022505 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.0696 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:5.2,6.2/rA:20NNN2N2CCCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21583.inp" -scrdir="/scratch/" chk=000022505.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 3 5 6 4 7 8 4 9 10 11 12 13 14 15 16 17 18 19 20 1.3693 1.4488 1.4527 1.3695 1.4527 1.4488 1.245 1.0934 1.0936 1.0941 1.0941 1.0934 1.0932 1.0934 1.0934 1.094 1.0935 1.0941 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 7 1 2 1 1 1 9 9 10 1 1 1 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 8 8 4 3 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 115.6826 122.4997 118.5739 122.4896 115.6928 118.5718 114.1404 114.1277 108.9723 109.3037 109.9497 110.0004 109.7607 108.843 109.2445 108.8232 111.0162 109.5488 107.9613 110.2267 109.0226 110.5872 109.2092 110.4445 109.5492 108.006 109.3073 109.9475 108.9628 108.8568 110.0006 109.7548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 3 6 6 6 3 3 3 5 5 5 7 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 9 10 11 9 10 11 12 13 14 12 13 14 3 3 15 16 17 15 16 17 18 19 20 18 19 20 2 179.9987 20.6689 -91.438 148.321 28.9015 68.7461 -51.4948 -170.9143 -162.5029 77.9299 -43.5542 38.7347 -80.8325 157.6834 0.0005 159.3243 78.9528 -42.6606 -161.3817 -79.8058 158.5808 39.8597 148.4145 28.9771 -91.348 -51.409 -170.8463 68.8286 -179.8538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2544 LenP2D= 9085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.70D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00904 0.01000 0.01047 0.01154 0.01802 0.01858 0.02685 0.07296 0.07296 0.07315 0.07348 0.07710 0.07715 0.07765 0.07954 0.09048 0.15699 0.15858 0.15992 0.16000 0.16000 0.16000 0.16001 0.16016 0.16079 0.16179 0.16363 0.17149 0.21562 0.22255 0.22728 0.23383 0.25340 0.33106 0.33959 0.34334 0.34341 0.34356 0.34403 0.34418 0.34422 0.34424 0.34428 0.34440 0.34489 0.35696 0.37903 0.38346 0.38421 0.42707 0.51289 0.60871 0.78562 RFO step: Lambda=-2.29074369D-07. 1 2 3 0.00143710 0.00000139 0.00000000 0.00000170 0.00000125 0.00000125 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 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 2.64798 2.77302 2.77976 2.64817 2.77987 2.77309 2.48638 2.10410 2.08638 2.08168 2.08451 2.10322 2.08352 2.10315 2.08355 2.08455 2.08633 2.08172 2.10410 1.95542 2.09615 2.07145 2.09599 1.95531 2.07134 1.96378 1.96373 1.97162 1.91159 1.89070 1.89538 1.89077 1.90275 1.88952 1.96377 1.91327 1.90854 1.91392 1.87462 1.96387 1.91337 1.88933 1.87442 1.90867 1.91399 1.91152 1.89068 1.97161 1.90277 1.89546 1.89078 2.74734 0.19166 -1.44516 2.72297 0.64953 1.11966 -0.99540 -3.06884 -3.07300 1.09896 -0.98579 0.69258 -1.41866 2.77979 0.19133 2.74633 1.09757 -0.98705 -3.07428 -1.41932 2.77925 0.69201 2.72420 0.65079 -1.44390 -0.99485 -3.06826 1.12024 2.99569 -0.00006 -0.00012 -0.00005 -0.00010 -0.00008 -0.00013 0.00017 -0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 -0.00003 -0.00004 0.00008 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00014 -0.00006 0.00006 -0.00014 0.00004 -0.00006 -0.00005 0.00006 0.00006 0.00005 0.00005 0.00001 0.00007 0.00003 0.00007 0.00004 0.00004 0.00005 0.00006 0.00003 -0.00013 0.00024 -0.00006 0.00000 0.00024 -0.00010 -0.00008 0.00013 0.00003 -0.00007 -0.00008 -0.00004 0.00004 -0.00013 0.00015 -0.00012 0.00000 0.00009 0.00000 0.00009 -0.00011 -0.00006 -0.00005 0.00002 0.00013 -0.00003 -0.00005 0.00016 0.00004 -0.00007 -0.00006 -0.00048 -0.00081 0.00033 0.00033 0.00031 0.00052 0.00051 0.00049 -0.00026 -0.00027 -0.00029 -0.00053 -0.00054 -0.00056 -0.00016 0.00024 -0.00014 -0.00005 -0.00010 -0.00047 -0.00038 -0.00043 0.00014 0.00014 0.00014 0.00042 0.00042 0.00043 -0.00052 -0.00010 -0.00021 0.00005 -0.00018 -0.00002 -0.00022 0.00005 -0.00001 -0.00008 0.00001 -0.00004 -0.00014 0.00000 -0.00008 -0.00002 -0.00008 -0.00004 -0.00003 -0.00002 -0.00007 0.00006 0.00034 0.00004 0.00001 0.00040 0.00008 0.00006 0.00003 -0.00001 0.00015 -0.00006 -0.00010 0.00000 0.00012 -0.00022 0.00004 0.00011 0.00017 -0.00021 -0.00023 0.00000 0.00016 -0.00013 0.00006 0.00014 0.00009 0.00012 -0.00001 0.00000 -0.00010 -0.00010 0.00094 0.00028 0.00135 0.00142 0.00134 0.00189 0.00196 0.00188 -0.00143 -0.00150 -0.00113 -0.00198 -0.00206 -0.00168 0.00040 0.00127 -0.00107 -0.00076 -0.00103 -0.00186 -0.00155 -0.00182 0.00089 0.00077 0.00082 0.00161 0.00149 0.00154 0.00036 -0.00024 -0.00027 0.00011 -0.00032 0.00002 -0.00029 0.00001 0.00005 -0.00002 0.00006 0.00002 -0.00013 0.00006 -0.00005 0.00006 -0.00004 0.00001 0.00003 0.00004 -0.00003 -0.00007 0.00058 -0.00001 0.00001 0.00064 -0.00003 -0.00002 0.00015 0.00002 0.00008 -0.00014 -0.00015 0.00004 -0.00001 -0.00007 -0.00008 0.00011 0.00027 -0.00021 -0.00014 -0.00011 0.00010 -0.00018 0.00008 0.00027 0.00006 0.00007 0.00016 0.00003 -0.00017 -0.00015 0.00045 -0.00053 0.00168 0.00175 0.00165 0.00241 0.00247 0.00237 -0.00169 -0.00177 -0.00142 -0.00251 -0.00260 -0.00224 0.00024 0.00150 -0.00121 -0.00081 -0.00113 -0.00233 -0.00193 -0.00225 0.00103 0.00091 0.00096 0.00203 0.00192 0.00196 -0.00016 2.64774 2.77275 2.77987 2.64785 2.77989 2.77280 2.48639 2.10415 2.08636 2.08173 2.08452 2.10310 2.08358 2.10310 2.08360 2.08451 2.08634 2.08175 2.10414 1.95539 2.09608 2.07203 2.09598 1.95532 2.07198 1.96375 1.96371 1.97178 1.91160 1.89078 1.89524 1.89062 1.90279 1.88951 1.96370 1.91320 1.90865 1.91419 1.87441 1.96373 1.91325 1.88943 1.87424 1.90875 1.91426 1.91158 1.89075 1.97176 1.90281 1.89528 1.89062 2.74779 0.19113 -1.44348 2.72471 0.65118 1.12207 -0.99292 -3.06646 -3.07469 1.09718 -0.98720 0.69006 -1.42126 2.77755 0.19156 2.74783 1.09637 -0.98786 -3.07541 -1.42164 2.77732 0.68976 2.72523 0.65170 -1.44294 -0.99281 -3.06634 1.12221 2.99553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000039 0.005239 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.059169e-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 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 3 5 6 4 7 8 4 9 10 11 12 13 14 15 16 17 18 19 20 1.4012 1.4674 1.471 1.4014 1.471 1.4675 1.3157 1.1134 1.1041 1.1016 1.1031 1.113 1.1026 1.1129 1.1026 1.1031 1.104 1.1016 1.1134 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 3 3 5 4 4 7 1 2 1 1 1 9 9 10 1 1 1 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 8 8 4 3 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 112.0376 120.1008 118.6853 120.0916 112.0308 118.6788 112.5163 112.5135 112.9656 109.5258 108.329 108.5976 108.3329 109.0198 108.2618 112.5155 109.6224 109.3513 109.6598 107.4079 112.5215 109.6279 108.2507 107.3964 109.3588 109.6636 109.522 108.3282 112.9647 109.0208 108.6016 108.3336 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 3 3 3 6 6 6 3 3 3 5 5 5 7 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 9 10 11 9 10 11 12 13 14 12 13 14 3 3 15 16 17 15 16 17 18 19 20 18 19 20 157.4107 10.9813 -82.8017 156.0145 37.2153 64.1516 -57.0322 -175.8314 -176.0697 62.9655 -56.4814 39.6818 -81.283 159.2702 10.9622 157.3529 62.8862 -56.5538 -176.1434 -81.3209 159.2392 39.6495 156.0852 37.2876 -82.7291 -57.0005 -175.7982 64.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.0696 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:5.2,6.2/rA:20NNN2N2CCCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.440791 0.000000 1.369298 2.195283 0.000000 2.195293 1.369470 1.244969 0.000000 1.448771 4.580659 2.386087 3.499112 0.000000 1.452709 4.051277 2.474450 2.693948 2.494507 0.000000 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0.11707 0.00943 0.02857 0.00375 -0.03064 -0.02275 -0.02987 -0.01653 -0.02343 -0.02488 0.06545 -0.02344 0.05185 -0.07611 -0.02914 -0.01382 -0.00958 -0.03525 0.03583 0.01594 0.03486 0.05141 0.00231 0.04566 -0.00805 -0.04686 0.02609 -0.00750 0.01108 0.04799 0.10324 0.01995 0.09194 -0.05491 -0.05371 0.02940 -0.05223 0.02027 0.02377 -0.09976 0.04416 -0.11163 -0.04417 -0.00181 -0.00775 -0.00119 0.08931 -0.05097 0.00530 0.35684 0.12885 0.13115 0.05769 0.06240 0.17316 -0.76711 -0.13251 -0.54378 0.28925 -0.07087 -0.01335 -0.72516 -0.29622 -0.25464 0.56239 0.28990 -0.05205 0.01298 0.13248 0.01563 0.01188 0.00427 -0.00765 0.00868 0.00204 0.00382 -0.00521 0.00006 -0.00044 -0.00085 0.00003 0.00322 -0.00011 0.00074 0.00024 -0.00429 -0.00097 0.00131 0.00130 0.00917 -0.00279 -0.01354 0.03618 -0.03723 0.00483 0.01362 -0.02276 -0.03048 0.05323 0.04004 -0.00851 -0.05817 0.04070 -0.11446 0.08835 -0.00941 0.01623 0.05763 -0.04450 -0.09399 -0.34266 -0.33192 0.23861 -0.23334 0.76345 -0.62068 0.49656 -0.60095 -0.42122 -0.28907 -0.09897 -0.51248 0.51318 0.08980 0.71604 0.89442 0.13353 0.79439 -0.05885 -0.39190 0.25595 -0.23343 0.26908 0.38023 0.76589 0.81254 1.25012 0.01135 -0.06796 -0.47551 -0.40731 -0.01232 -0.12530 -0.00079 0.13853 -0.19837 0.08939 -0.32617 -0.04112 0.43519 0.36494 -0.84084 -0.16932 -1.39844 -0.39454 0.13219 -0.44913 -0.07839 -0.40205 1.52126 0.33857 0.64009 -0.82361 0.12162 0.11841 1.01680 0.52244 0.38050 -0.71142 -0.22157 0.63158 0.52484 -0.16841 -0.09274 -0.09029 -0.04584 0.05770 0.00489 0.04343 0.03487 0.00992 -0.00003 0.00000 -0.00022 -0.00001 -0.00059 -0.00003 -0.00023 -0.00002 0.00496 0.01648 0.02976 0.02371 0.08817 -0.01236 -0.07530 0.05352 -0.01140 0.05379 -0.08604 0.08711 -0.08173 -0.06251 -0.18949 0.05535 0.03607 0.04022 0.02934 -0.00481 -0.00254 -0.09095 -0.02230 0.07974 0.03354 -0.01741 -0.01426 0.00947 0.02622 -0.01900 0.00339 -0.02284 0.00428 -0.05860 -0.05718 0.09367 0.03815 -0.07408 -0.02035 -0.01881 0.01034 0.01698 -0.01270 0.04722 0.02094 0.01657 0.02294 0.02458 -0.03942 0.00246 0.01146 0.02650 0.00563 0.01097 -0.01406 -0.05583 0.00624 -0.02251 -0.06344 0.04499 -0.04544 -0.02640 -0.07377 -0.05236 0.03214 0.18449 -0.16736 -0.08793 0.45151 0.19362 0.19109 0.06808 0.45506 -0.68035 0.50300 0.25971 0.03301 -0.34512 0.51610 -0.49018 -0.17557 -0.06471 -0.19919 0.31005 0.09873 0.20669 0.15284 0.11763 0.02128 0.01929 0.00476 -0.00938 0.00572 0.00939 0.00875 -0.00390 -0.00033 -0.00029 -0.00013 -0.00009 0.00479 -0.00006 -0.00020 -0.00013 0.00076 -0.00572 -0.00652 0.00122 0.00330 -0.00056 -0.01836 0.02522 -0.00624 0.03300 -0.05549 0.05401 -0.05553 -0.04222 -0.12299 0.03531 0.02631 0.02861 0.01283 0.00185 -0.00445 -0.10938 -0.04449 0.14908 0.10860 -0.30244 -0.40736 0.62789 0.35634 0.25050 -0.53461 -0.06595 0.16335 -0.89493 -0.66795 1.16687 0.77477 -1.20801 -0.22901 -0.49888 -0.10752 0.31264 -0.00732 0.16190 0.03610 0.04354 0.13909 -0.04810 -0.21824 -0.03710 -0.02834 0.04357 -0.10645 -0.10185 -0.08335 -0.23455 0.14904 -0.19115 -0.27938 0.13590 -0.16870 0.12286 -0.41742 0.11285 -0.09267 0.32525 -0.22607 -0.45392 -1.41469 -0.46642 0.21621 -0.50545 -0.84790 1.00318 -0.60066 -0.32948 -0.22162 0.55291 -0.95340 1.03214 -0.18842 -0.34258 0.12687 0.18694 0.48512 -0.05855 -0.25799 -0.15217 -0.09983 -0.11963 -0.07132 0.11939 0.02496 0.00395 -0.00470 0.01157 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15912 0.83125 0.82380 0.63714 0.88330 0.93762 1.26061 0.05220 0.06316 0.43658 1.15914 0.83123 0.82583 0.63428 0.88998 0.93830 1.24938 0.06464 0.06481 0.42740 1.15979 0.83029 0.89429 0.81662 0.84860 1.12564 0.92264 -0.04694 0.21018 0.28570 1.15980 0.83029 0.89535 0.81061 0.84665 1.12600 0.92327 -0.03542 0.21618 0.28070 1.17423 0.81439 0.73969 0.66268 0.87262 0.88148 0.95114 0.14711 0.15875 0.20112 1.17421 0.81442 0.73672 0.67271 0.95364 0.80798 0.95040 0.20554 0.10467 0.21701 1.17421 0.81439 0.73776 0.66734 0.95162 0.80673 0.95147 0.20569 0.10172 0.21935 1.17423 0.81439 0.73990 0.66350 0.87530 0.88240 0.94768 0.14816 0.15954 0.19729 0.51936 0.26774 0.51703 0.26885 0.51268 0.24105 0.51557 0.27070 0.51651 0.26224 0.51058 0.22232 0.51582 0.26176 0.51123 0.23196 0.51574 0.27113 0.51732 0.26842 0.51242 0.23964 0.51897 0.26776 -0.0045 -0.0211 -0.7355 0.7358 -39.3521 -48.4297 -51.0976 -0.6737 0.3632 0.5101 6.9410 -2.1366 -4.8045 -0.6737 0.3632 0.5101 -0.6694 -0.1308 0.6991 -0.2386 -0.0982 2.9273 0.3550 0.1207 4.2756 -0.1286 -1234.4462 -364.7237 -79.4485 0.2654 0.6848 7.4176 0.1175 -0.9445 -0.0743 -270.8945 -237.2723 -75.2035 -0.3478 -0.4915 0.3829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:5.2,6.2/rA:20NNN2N2CCCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.517695 0.000000 1.401249 2.259854 0.000000 2.259805 1.401351 1.315736 0.000000 1.467417 4.627860 2.379045 3.522888 0.000000 1.470983 4.054517 2.488931 2.654148 2.527706 0.000000 4.054246 1.471046 2.653986 2.488959 4.804224 4.973023 0.000000 4.627741 1.467454 3.522721 2.379066 5.803894 4.804489 2.527708 0.000000 2.160571 4.970159 2.880579 3.892963 1.113439 2.892051 5.119624 5.995339 0.000000 2.110750 5.536325 3.289310 4.354317 1.104067 2.784049 5.791616 6.705024 1.800781 0.000000 2.093671 4.616432 2.467993 3.769285 1.101576 3.435158 4.468292 5.929889 1.795773 1.795870 0.000000 2.097016 5.121916 3.383503 3.726588 2.652229 1.103073 5.971187 5.902568 3.025864 2.459053 3.661727 0.000000 2.157861 4.127785 2.855404 2.792114 3.013483 1.112978 5.093983 4.623764 2.972939 3.429156 3.953416 1.808067 0.000000 2.113929 3.816144 2.762182 2.512933 3.422939 1.102551 4.940129 4.439406 3.923092 3.654649 4.182126 1.802977 1.785659 0.000000 4.126273 2.157959 2.790744 2.854916 4.622242 5.092986 1.112938 3.013815 4.714926 5.689373 4.268369 6.064154 5.053369 5.276956 0.000000 3.816816 2.114065 2.513817 2.762729 4.440065 4.940855 1.102565 3.422953 4.938755 5.343414 3.928757 5.830309 5.278588 4.936337 1.785506 0.000000 5.121850 2.096947 3.726595 3.383525 5.902420 5.971311 1.103098 2.651822 6.214096 6.879023 5.528570 6.991845 6.065127 5.829807 1.808139 1.803051 0.000000 5.536465 2.110714 4.354309 3.289511 6.705054 5.792246 2.783718 1.104040 6.961721 7.604264 6.718659 6.879474 5.691125 5.343392 3.429129 3.654252 2.458265 0.000000 4.616911 2.093709 3.769590 2.468361 5.930553 4.469228 3.435187 1.101599 6.153862 6.719342 6.227172 5.529301 4.270785 3.928617 3.953836 4.182165 3.661296 1.795878 0.000000 4.969060 2.160594 3.892002 2.879986 5.994496 5.118807 2.892247 1.113442 5.980747 6.960953 6.152383 6.213366 4.715195 4.937001 2.973569 3.923323 3.025679 1.800807 1.795802 0.000000 4.2011824 1.0798555 0.8933043 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2543 LenP2D= 9048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.64D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -377.878935865143 -377.931271493592 -0.052335628449 -378.008850339557 -0.077578845964 -378.012368210744 -0.003517871187 -378.018916618964 -0.006548408220 -378.019013458205 -0.000096839241 -378.019080497245 -0.000067039040 -378.019084337890 -0.000003840644 -378.019147739654 -0.000063401765 -378.019147785191 -0.000000045536 -378.019147773974 0.000000011216 -378.019147787774 -0.000000013799 -378.019147789086 -0.000000001312 -378.019147789209 -0.000000000123 -378.019147789219 -0.000000000010 -378.019147789 15 3.768585152395e+02 -1.680105576159e+03 5.258260242091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15909649. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75474566e-03 -8.30660000e-03 -2.89362793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011870456 0.000286173 0.019400551 -0.012477974 0.001279256 0.022462343 0.043813829 0.059641285 -0.007755192 -0.045325128 -0.060181029 -0.003139840 -0.007507133 -0.002401397 -0.001387482 -0.000446331 0.001236930 0.004263859 0.000612610 -0.002904911 0.001672277 0.006086889 0.002196118 0.002692535 0.009329062 0.006809413 -0.010884806 0.007417060 -0.000579630 0.002310175 -0.002366591 0.003687706 0.000211639 0.006655448 -0.000493801 0.000760855 0.000297511 -0.010051934 -0.011108194 -0.005197766 -0.002611355 0.000522430 0.001506572 0.011032137 -0.010594697 0.005550377 0.003369446 -0.000114805 -0.007047228 -0.000327862 0.000382123 -0.007778988 0.000437356 0.001433259 0.002587050 -0.003882667 0.000604657 -0.007579724 -0.006541234 -0.011731688 0.060181029 0.015184121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -378.033874227554 -378.033892802793 -0.000018575238 -378.033892731525 0.000000071267 -378.033892829026 -0.000000097500 -378.033892867863 -0.000000038837 -378.033892871584 -0.000000003721 -378.033892872518 -0.000000000935 -378.033892872524 -0.000000000006 -378.033892872533 -0.000000000009 -378.033892873 9 3.762849322463e+02 -1.669640059720e+03 5.209620355736e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15908716. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 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 -14.030122 -14.030019 -14.025431 -14.025411 -9.915577 -9.915563 -9.911256 -9.911244 -0.965453 -0.873148 -0.778025 -0.653140 -0.646609 -0.643187 -0.561856 -0.487881 -0.456186 -0.426707 -0.413778 -0.400012 -0.397379 -0.370813 -0.350437 -0.349474 -0.343917 -0.331307 -0.329921 -0.313721 -0.298464 -0.221378 -0.187092 -0.140266 -0.029034 0.078224 0.093913 0.106398 0.115041 0.116840 0.119485 0.129760 0.147826 0.165924 0.166471 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102 103 104 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 -14.03012 -14.03002 -14.02543 -14.02541 -9.91558 -9.91556 -9.91126 -9.91124 -0.96545 -0.87315 -0.77803 -0.65314 -0.64661 -0.64319 -0.56186 -0.48788 -0.45619 -0.42671 -0.41378 -0.40001 -0.39738 -0.37081 -0.35044 -0.34947 -0.34392 -0.33131 -0.32992 -0.31372 -0.29846 -0.22138 -0.18709 -0.14027 -0.02903 0.07822 0.09391 0.10640 0.11504 0.11684 0.11949 0.12976 0.14783 0.16592 0.16647 0.17495 0.18112 0.18670 0.19311 0.19955 0.21392 0.22014 0.22546 0.24098 0.24732 0.26431 0.27444 0.28244 0.30292 0.30412 0.31639 0.33273 0.35675 0.35902 0.39340 0.42387 0.49807 0.54672 0.57493 0.59323 0.61012 0.62710 0.64241 0.67101 0.68528 0.70602 0.78346 0.83335 0.88302 0.88902 0.91480 0.92417 1.01345 1.02936 1.06315 1.06432 1.07834 1.08859 1.10961 1.12370 1.14297 1.15286 1.21983 1.25857 1.27987 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-0.41045 0.57227 -0.89974 1.14754 0.04210 -0.46365 -0.72293 0.27598 0.36317 -1.02668 -0.80167 -0.26050 0.02083 0.20422 0.49159 -0.01811 -0.06143 -0.15797 -0.09385 -0.11389 -0.08079 0.10078 0.02502 0.00800 -0.00186 -0.00024 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15933 0.83101 0.83802 0.68040 0.87484 0.93390 1.21102 0.06506 0.06866 0.41658 1.15933 0.83101 0.83806 0.68051 0.87615 0.93489 1.20855 0.06712 0.06970 0.41357 1.16004 0.83010 0.90818 0.86336 0.82664 1.08529 0.90389 -0.02661 0.20740 0.30821 1.16004 0.83010 0.90817 0.86344 0.82623 1.08536 0.90419 -0.02685 0.20776 0.30819 1.17428 0.81441 0.73777 0.67364 0.87664 0.87923 0.92664 0.15755 0.16419 0.19539 1.17426 0.81439 0.73701 0.67850 0.94527 0.79077 0.94929 0.20827 0.09067 0.23142 1.17426 0.81439 0.73702 0.67847 0.94507 0.79007 0.95014 0.20822 0.08997 0.23223 1.17428 0.81441 0.73778 0.67363 0.87792 0.88055 0.92402 0.15886 0.16530 0.19301 0.51054 0.27948 0.51257 0.26965 0.50973 0.24155 0.51209 0.27775 0.50702 0.27247 0.50827 0.23384 0.50703 0.27242 0.50828 0.23389 0.51208 0.27781 0.51258 0.26965 0.50973 0.24157 0.51054 0.27948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N C C C C H H H H H H H H H H H H -0.078828 -0.078880 -0.066499 -0.066625 -0.599730 -0.619845 -0.619837 -0.599744 0.209981 0.217778 0.248718 0.210158 0.220513 0.257892 0.220548 0.257837 0.210111 0.217766 0.248701 0.209985 0.00000 5.04620830e-03 3.77632429e-03 -4.83629169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0128 0.0096 -1.2293 1.2294 -38.9828 -48.2998 -51.8681 -0.7179 0.1116 0.0212 7.4008 -1.9162 -5.4846 -0.7179 0.1116 0.0212 -0.4064 0.0856 -3.0647 -0.1828 0.0765 -2.1810 -0.2373 0.0659 1.9829 -1.6944 -1210.4041 -371.0722 -90.0793 1.7343 -4.3694 3.9815 -1.0113 -6.0428 -1.0759 -269.0864 -245.7084 -76.9002 -0.1422 -1.7210 -1.5547 0 -378.0338929 4.423E-9 5.77E-5 5.5022889,-1.4246563,-4.0776326,-0.5337266,0.0829759,0.015745 C01 [X(C4H12N4)] 0.0050462 0.0037763 -0.4836292 @ 0.000054683 0.000031241 -0.000105668 -0.000019720 -0.000006718 -0.000121621 0.000166016 0.000109089 -0.000018797 -0.000202229 -0.000106548 -0.000042272 -0.000075487 -0.000064036 0.000122780 0.000028195 0.000013310 0.000028792 -0.000040911 -0.000033292 0.000055717 0.000102962 0.000048347 0.000128146 -0.000015434 0.000011597 0.000009563 -0.000008122 0.000002587 -0.000033711 0.000007324 0.000010321 -0.000002875 -0.000007340 0.000026588 -0.000025140 -0.000019784 0.000013729 0.000059760 -0.000024558 -0.000000951 -0.000017695 0.000013507 -0.000020152 0.000032200 0.000018284 -0.000008403 -0.000011555 0.000026440 -0.000013575 -0.000028156 -0.000000761 -0.000003627 -0.000030750 -0.000010510 -0.000000072 -0.000010430 0.000007442 -0.000009435 0.000011711 104.0696 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:5.2,6.2/rA:20NNN2N2CCCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000022505 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.0696 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:5.2,6.2/rA:20NNN2N2CCCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2000.inp" -scrdir="/scratch/" chk=000022505-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 000022505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.000200 0.000057 0.014316 0.004460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 394.3591837511 104 240 104 32 32 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0696 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:5.2,6.2/rA:20NNN2N2CCCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.517694 0.000000 1.401249 2.259854 0.000000 2.259805 1.401352 1.315736 0.000000 1.467416 4.627860 2.379044 3.522888 0.000000 1.470984 4.054517 2.488931 2.654147 2.527706 0.000000 4.054246 1.471046 2.653987 2.488960 4.804224 4.973023 0.000000 4.627741 1.467454 3.522721 2.379066 5.803893 4.804489 2.527708 0.000000 2.160571 4.970158 2.880579 3.892962 1.113439 2.892051 5.119624 5.995339 0.000000 2.110750 5.536325 3.289310 4.354317 1.104067 2.784050 5.791617 6.705024 1.800781 0.000000 2.093671 4.616432 2.467993 3.769285 1.101577 3.435158 4.468292 5.929889 1.795773 1.795870 0.000000 2.097016 5.121915 3.383502 3.726587 2.652229 1.103073 5.971187 5.902568 3.025864 2.459054 3.661728 0.000000 2.157861 4.127785 2.855404 2.792114 3.013483 1.112977 5.093983 4.623764 2.972939 3.429156 3.953416 1.808066 0.000000 2.113930 3.816145 2.762182 2.512933 3.422939 1.102551 4.940130 4.439407 3.923092 3.654650 4.182127 1.802976 1.785659 0.000000 4.126273 2.157960 2.790745 2.854917 4.622242 5.092986 1.112939 3.013815 4.714926 5.689373 4.268369 6.064154 5.053370 5.276957 0.000000 3.816815 2.114065 2.513817 2.762729 4.440065 4.940855 1.102565 3.422953 4.938754 5.343414 3.928756 5.830309 5.278588 4.936338 1.785506 0.000000 5.121850 2.096947 3.726596 3.383526 5.902420 5.971311 1.103097 2.651822 6.214096 6.879023 5.528569 6.991846 6.065127 5.829808 1.808139 1.803051 0.000000 5.536465 2.110714 4.354310 3.289511 6.705054 5.792246 2.783718 1.104040 6.961720 7.604264 6.718659 6.879473 5.691125 5.343393 3.429129 3.654252 2.458266 0.000000 4.616911 2.093709 3.769590 2.468361 5.930553 4.469228 3.435188 1.101599 6.153861 6.719342 6.227172 5.529301 4.270785 3.928617 3.953837 4.182165 3.661297 1.795878 0.000000 4.969060 2.160594 3.892002 2.879986 5.994495 5.118807 2.892247 1.113442 5.980746 6.960953 6.152382 6.213365 4.715195 4.937001 2.973569 3.923322 3.025679 1.800806 1.795802 0.000000 C4H12N4 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 0 104.0696 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:5.2,6.2/rA:20NNN2N2CCCCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 4.2011812 1.0798556 0.8933043 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= 2628 NPrTT= 13084 LenC2= 2543 LenP2D= 9048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.64D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -377.898035828430 -377.948083381466 -0.050047553036 -378.016665745437 -0.068582363971 -378.023214682972 -0.006548937535 -378.033758094353 -0.010543411381 -378.033912279674 -0.000154185322 -378.033907685386 0.000004594288 -378.033920138821 -0.000012453434 -378.033891697669 0.000028441152 -378.033891742836 -0.000000045167 -378.033891731944 0.000000010892 -378.033891749260 -0.000000017316 -378.033891749107 0.000000000153 -378.033891749490 -0.000000000383 -378.033891749499 -0.000000000009 -378.033891749499 0.000000000000 -378.033891749 16 3.762849397405e+02 -1.669640047691e+03 5.209620324500e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15908892. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15905652. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.66D-15 1.59D-09 XBig12= 3.49D+02 1.68D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 3.04D+02 4.44D+00. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 8.38D-01 1.38D-01. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 9.35D-05 1.57D-03. 29 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 2.32D-09 5.79D-06. 3 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 4.71D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 272 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.775 0.502 71.033 -0.004 -0.001 52.361 241.768 -16.570 112.442 -0.025 0.005 81.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT400.800S 2017-04-30T13:00:21.000+02:00 -14.03012 -14.03002 -14.02543 -14.02541 -9.91558 -9.91556 -9.91126 -9.91124 -0.96545 -0.87315 -0.77802 -0.65314 -0.64661 -0.64319 -0.56186 -0.48788 -0.45619 -0.42671 -0.41378 -0.40001 -0.39738 -0.37081 -0.35044 -0.34947 -0.34392 -0.33131 -0.32992 -0.31372 -0.29846 -0.22138 -0.18709 -0.14027 -0.02903 0.07822 0.09391 0.10640 0.11504 0.11684 0.11949 0.12976 0.14783 0.16592 0.16647 0.17496 0.18113 0.18670 0.19311 0.19955 0.21392 0.22014 0.22546 0.24098 0.24732 0.26431 0.27444 0.28244 0.30292 0.30412 0.31639 0.33274 0.35675 0.35902 0.39340 0.42387 0.49807 0.54672 0.57493 0.59323 0.61012 0.62710 0.64241 0.67101 0.68528 0.70602 0.78346 0.83335 0.88302 0.88902 0.91480 0.92417 1.01345 1.02936 1.06315 1.06432 1.07834 1.08859 1.10961 1.12370 1.14297 1.15286 1.21983 1.25857 1.27987 1.31999 1.45861 1.48642 22.51021 22.53266 22.58525 22.59088 31.32611 31.44951 31.50697 31.54711 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 N N N N C C C C H H H H H H H H H H H H -0.078819 -0.078885 -0.066503 -0.066623 -0.599733 -0.619853 -0.619829 -0.599742 0.209982 0.217778 0.248718 0.210160 0.220514 0.257892 0.220547 0.257836 0.210109 0.217766 0.248700 0.209984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N N N C C C C -0.078819 -0.078885 -0.066503 -0.066623 0.076745 0.068713 0.068663 0.076708 0.00000 -5.53744756e-04 1.86543165e-04 4.83673401e-01 1.25774533e+02 5.02042688e-01 7.10326802e+01 -4.21810053e-03 -1.13910444e-03 5.23611615e+01 -6.9993 -3.0395 -0.0010 -0.0006 0.0004 9.5297 78.8966 118.2714 137.4925 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 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 78.8947 118.2703 137.4908 155.4200 180.7458 187.6943 189.1084 210.6033 295.6196 327.4846 342.4336 409.4458 415.7698 559.4335 581.2421 802.0826 881.0255 1011.6343 1031.9533 1034.3121 1047.6233 1084.5130 1088.3683 1126.2766 1131.0445 1243.6140 1260.6014 1293.1694 1295.9332 1357.4313 1411.7016 1411.8255 1428.7085 1434.9993 1445.4753 1445.8914 1463.4827 1464.6101 1479.5860 1480.8501 1491.2120 1492.0459 2916.3813 2917.5631 2927.7842 2932.5442 3043.1948 3043.4998 3048.7109 3049.0705 3104.7935 3104.9561 3109.5729 3109.9006 2.5564 2.3853 2.8177 1.7092 1.0558 1.2015 1.2529 1.3478 2.5685 5.9134 2.5624 5.0422 2.4125 3.6366 4.7073 4.8291 3.9522 2.5393 1.4230 1.4656 3.2430 1.2521 1.2444 1.3669 1.4008 2.9959 2.6016 3.8731 5.6432 5.8777 1.1371 1.1452 1.1479 1.1983 1.0554 1.0603 1.0631 1.0725 1.0588 1.0660 1.0617 1.0713 1.0513 1.0510 1.0495 1.0502 1.0808 1.0807 1.0802 1.0804 1.1015 1.1016 1.1001 1.1002 0.0094 0.0197 0.0314 0.0243 0.0203 0.0249 0.0264 0.0352 0.1323 0.3737 0.1770 0.4980 0.2457 0.6706 0.9370 1.8304 1.8075 1.5311 0.8928 0.9238 2.0970 0.8677 0.8685 1.0216 1.0558 2.7299 2.4358 3.8161 5.5839 6.3811 1.3352 1.3449 1.3805 1.4538 1.2993 1.3060 1.3415 1.3554 1.3656 1.3774 1.3910 1.4052 5.2683 5.2710 5.3006 5.3210 5.8974 5.8982 5.9157 5.9182 6.2563 6.2575 6.2674 6.2692 0.0883 12.5161 14.2756 13.1186 0.1132 9.0986 4.8463 1.5816 0.0142 8.4720 4.4439 3.8728 9.9474 5.9152 62.4085 2.1121 6.3303 267.2368 0.3523 22.4424 2.2892 5.0766 0.1215 32.2898 0.0874 14.5129 0.8704 58.7641 0.6202 0.0522 23.9390 0.1623 4.1057 10.8832 13.8522 9.1011 25.8364 19.0794 22.5560 3.8671 48.9198 0.6153 159.6278 44.2975 113.2819 109.5656 34.5941 29.4767 30.5823 58.9262 9.6587 16.2658 45.9456 1.1153 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.01 0.01 0.03 -0.01 -0.01 0.03 0.02 -0.04 0.17 -0.01 0.01 -0.19 0.01 -0.01 -0.19 -0.02 0.04 0.17 0.04 -0.22 0.16 0.01 0.05 0.16 0.03 0.00 0.33 0.00 0.04 -0.27 -0.07 -0.13 -0.23 0.03 0.11 -0.24 0.07 0.13 -0.23 -0.03 -0.11 -0.24 0.00 -0.04 -0.27 -0.01 -0.05 0.16 -0.03 0.00 0.33 -0.04 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