Gaussian 09 GINC-KIMIK2020 CBGUSER 000014284 EM64L-G09RevD.01 20-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 112.0883 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19NN2C3CCC3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s2s6;s2s7;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10358.inp" -scrdir="/scratch/" chk=000014284.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 3 4 5 8 9 6 7 10 11 12 13 14 15 8 16 9 17 18 19 1.4097 1.4498 1.4498 1.352 1.3519 1.3905 1.3904 1.0958 1.0958 1.095 1.0949 1.0958 1.0959 1.3856 1.0843 1.3856 1.0842 1.0851 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 8 1 1 6 1 1 1 10 10 11 1 1 1 13 13 14 3 3 8 3 3 9 2 2 6 2 2 7 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 5 5 9 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 8 16 16 9 17 17 6 18 18 7 19 19 120.451 120.4439 119.1019 116.3715 120.1179 120.141 119.7411 111.1884 111.4395 110.7384 106.7044 107.4823 109.1201 110.746 111.1507 111.4618 107.5195 109.1257 106.669 117.9017 122.8013 119.2934 117.9089 122.8123 119.2752 124.0404 115.1548 120.8046 124.0364 115.1609 120.8025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 9 9 8 8 1 1 7 7 1 1 6 6 3 3 16 16 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 7 6 7 10 11 12 10 11 12 13 14 15 13 14 15 6 18 7 19 8 16 8 16 9 17 9 17 2 18 2 18 2 19 2 19 30.0078 -150.0169 -150.6446 29.3307 161.4391 42.5305 -79.1356 -17.9171 -136.8258 101.5081 -79.2641 161.2835 42.4297 100.0922 -19.3601 -138.214 -0.0052 179.8304 0.0057 179.839 179.9721 0.6674 -0.0032 -179.308 -179.9716 0.717 0.0037 -179.3077 0.0041 -179.8226 179.334 -0.4926 -0.0052 -179.8295 179.3314 -0.493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14080 LenC2= 2704 LenP2D= 9967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.01031 0.01138 0.01805 0.02009 0.02195 0.02224 0.02249 0.02292 0.02310 0.02314 0.02325 0.07039 0.07254 0.07406 0.07533 0.14692 0.15866 0.15998 0.16000 0.16000 0.16000 0.16000 0.16059 0.16418 0.16842 0.21999 0.22195 0.23098 0.25000 0.25540 0.31622 0.33498 0.34144 0.34152 0.34245 0.34441 0.34807 0.35391 0.35424 0.35500 0.35933 0.38282 0.39950 0.42629 0.43453 0.47485 0.49767 0.52236 0.53929 0.54000 RFO step: Lambda=-1.31254210D-08. 1 2 3 0.00131037 0.00000129 0.00000000 0.00000119 0.00000006 0.00000006 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 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 2.62996 2.77708 2.77708 2.58751 2.58752 2.70748 2.70749 2.08098 2.09542 2.09509 2.09505 2.08098 2.09546 2.65939 2.06554 2.65939 2.06554 2.07290 2.07290 2.09471 2.09475 2.09373 2.01251 2.12745 2.12749 2.02825 1.90974 1.95098 1.94970 1.88349 1.88336 1.88417 1.94958 1.90973 1.95111 1.88329 1.88417 1.88355 2.08508 2.12020 2.07790 2.08508 2.12020 2.07790 2.17772 2.01692 2.08854 2.17772 2.01692 2.08855 -0.00574 3.13590 3.13723 -0.00431 -3.13062 1.06722 -1.04624 0.00960 -2.07575 2.09398 -1.04625 -3.13046 1.06722 2.09672 0.01251 -2.07299 -0.00022 -3.14143 -0.00021 -3.14139 3.14150 -0.00132 -0.00014 3.14023 3.14130 -0.00149 -0.00025 3.14014 0.00040 3.14159 -3.14000 0.00119 0.00045 -3.14157 -3.13997 0.00119 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00006 0.00000 0.00000 -0.00003 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00013 0.00025 0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00013 -0.00007 0.00004 -0.00005 -0.00007 -0.00007 0.00004 0.00013 -0.00005 -0.00007 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00091 -0.00093 -0.00097 -0.00099 0.00228 0.00213 0.00219 0.00234 0.00219 0.00225 0.00239 0.00247 0.00233 0.00233 0.00241 0.00227 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00016 -0.00001 -0.00015 -0.00002 -0.00017 -0.00003 -0.00019 0.00004 0.00001 0.00018 0.00015 0.00005 0.00001 0.00020 0.00016 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00012 -0.00013 0.00000 0.00000 -0.00002 0.00020 0.00020 0.00018 0.00020 0.00020 0.00021 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00006 0.00001 -0.00006 0.00002 -0.00006 0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00006 -0.00001 0.00000 -0.00003 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00014 0.00023 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00016 -0.00008 0.00003 -0.00005 -0.00007 -0.00008 0.00001 0.00014 -0.00004 -0.00007 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00083 -0.00085 -0.00109 -0.00111 0.00228 0.00213 0.00217 0.00254 0.00240 0.00244 0.00259 0.00267 0.00253 0.00232 0.00241 0.00227 -0.00003 0.00006 -0.00002 0.00008 -0.00003 -0.00016 -0.00001 -0.00015 -0.00003 -0.00020 -0.00004 -0.00022 0.00005 -0.00005 0.00018 0.00008 0.00006 -0.00005 0.00024 0.00012 2.62993 2.77705 2.77705 2.58749 2.58749 2.70748 2.70748 2.08095 2.09548 2.09508 2.09504 2.08095 2.09552 2.65939 2.06553 2.65939 2.06554 2.07290 2.07290 2.09462 2.09461 2.09396 2.01252 2.12746 2.12745 2.02828 1.90974 1.95113 1.94962 1.88352 1.88331 1.88409 1.94949 1.90974 1.95125 1.88325 1.88410 1.88358 2.08506 2.12019 2.07794 2.08506 2.12018 2.07795 2.17773 2.01692 2.08854 2.17773 2.01692 2.08854 -0.00657 3.13505 3.13614 -0.00543 -3.12834 1.06936 -1.04407 0.01214 -2.07335 2.09641 -1.04366 -3.12779 1.06976 2.09904 0.01492 -2.07072 -0.00026 -3.14137 -0.00023 -3.14131 3.14147 -0.00148 -0.00014 3.14009 3.14127 -0.00169 -0.00030 3.13992 0.00045 3.14154 -3.13982 0.00128 0.00052 3.14157 -3.13974 0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.006363 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.614339e-08 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 3 3 4 4 4 5 5 5 6 6 7 7 8 9 3 4 5 8 9 6 7 10 11 12 13 14 15 8 16 9 17 18 19 1.3917 1.4696 1.4696 1.3693 1.3693 1.4327 1.4327 1.1012 1.1088 1.1087 1.1087 1.1012 1.1089 1.4073 1.093 1.4073 1.093 1.0969 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 8 1 1 6 1 1 1 10 10 11 1 1 1 13 13 14 3 3 8 3 3 9 2 2 6 2 2 7 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 5 5 9 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 8 16 16 9 17 17 6 18 18 7 19 19 120.0179 120.0204 119.9617 115.3084 121.8936 121.8959 116.2104 109.4198 111.7828 111.7095 107.9158 107.9085 107.9549 111.7024 109.4196 111.7902 107.9044 107.955 107.9195 119.4663 121.4787 119.055 119.4663 121.4786 119.055 124.7744 115.5611 119.6645 124.7742 115.5608 119.665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 9 9 8 8 1 1 7 7 1 1 6 6 3 3 16 16 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 7 6 7 10 11 12 10 11 12 13 14 15 13 14 15 6 18 7 19 8 16 8 16 9 17 9 17 2 18 2 18 2 19 2 -0.3288 179.6738 179.7502 -0.2472 -179.3712 61.1474 -59.9451 0.5499 -118.9315 119.976 -59.9456 -179.3621 61.1473 120.1333 0.7168 -118.7737 -0.0127 -179.9909 -0.012 -179.9884 179.9947 -0.0755 -0.0078 179.9221 179.9831 -0.0855 -0.0145 179.917 0.0227 180.0 -179.9088 0.0685 0.0259 180.0013 -179.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.0883 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19NN2C3CCC3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s2s6;s2s7;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.204903 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-0.00447 0.05455 -0.04681 0.06038 0.03367 -0.16695 0.00944 -0.05923 -0.10146 -0.02639 -0.19071 0.22559 0.03933 0.15817 0.46254 0.18449 0.17879 0.59086 0.73214 -0.52512 0.10231 -0.74944 -0.47153 0.33612 0.02629 0.00034 -0.01136 -0.00410 -0.01221 -0.00504 0.00464 0.01543 0.01030 0.00138 0.00220 0.00040 0.00137 0.00032 0.00170 0.00280 -0.00130 0.00184 -0.01425 0.00066 0.00057 0.00551 0.00117 -0.01044 -0.00265 -0.01774 0.02514 -0.01303 0.00116 0.04814 0.03079 0.06145 0.08390 0.01101 0.05075 0.02295 -0.03691 0.12614 -0.02187 -0.00270 -0.15569 -0.02345 -0.00864 0.01145 0.12397 -0.27126 -0.05830 0.33344 0.11892 0.20929 -0.04494 0.51087 0.32145 0.23803 -0.66209 -0.11694 -0.07778 0.41663 0.08292 -0.32901 -0.87025 -0.35828 -0.75038 -0.71733 -0.23201 -0.60551 -0.13920 -0.56543 -0.01707 1.35806 0.01302 -0.37589 -1.34265 -1.89518 -0.09135 -0.18800 0.39932 -0.91605 0.20945 1.20383 -0.49773 -1.87269 -1.76255 1.26801 0.77899 0.44141 -0.44794 1.70409 0.12113 0.61311 0.30839 1.32204 -0.53003 0.34028 -0.49296 -0.34451 1.33029 -0.59136 0.61897 -0.51713 -1.26119 -0.52880 -0.22957 -1.73670 -1.65845 1.11580 -0.49114 2.60858 1.34049 -1.86343 -0.12614 -0.02477 0.05638 0.05629 0.10078 0.06048 0.02715 -0.08191 -0.13265 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15901 0.83129 0.80240 0.69590 0.93482 0.97063 1.21062 0.06712 0.08744 0.41368 1.15973 0.83038 0.88972 0.72295 1.16760 0.92441 0.84805 0.29635 -0.10872 0.27931 1.17440 0.81412 0.77330 0.24192 0.83799 0.96174 0.78932 -0.10002 -0.15055 0.17685 1.17422 0.81440 0.73465 0.69707 0.91275 0.85213 0.94159 0.19811 0.12874 0.21073 1.17422 0.81440 0.73463 0.69727 0.91276 0.85133 0.94228 0.19880 0.12866 0.21094 1.17426 0.81408 0.74898 0.50128 0.93351 0.93273 0.80583 0.00324 0.13120 0.26053 1.17426 0.81408 0.74896 0.50127 0.93360 0.93275 0.80592 0.00282 0.13137 0.26089 1.17439 0.81412 0.76757 0.48610 0.93269 0.91392 0.75604 0.16695 0.12629 0.21973 1.17439 0.81412 0.76756 0.48633 0.93258 0.91405 0.75604 0.16696 0.12625 0.21962 0.51537 0.25508 0.51503 0.23987 0.51838 0.25554 0.51841 0.25592 0.51541 0.25493 0.51498 0.23958 0.51831 0.24289 0.51839 0.24235 0.52306 0.23736 0.52307 0.23737 -4.8979 0.0020 0.0078 4.8980 -57.5972 -47.1345 -56.2983 -0.0113 -0.0253 0.4830 -3.9205 6.5421 -2.6216 -0.0113 -0.0253 0.4830 -38.5605 -0.0185 -0.0158 10.0559 -0.0361 -0.0143 3.3463 0.0100 -0.0514 4.0294 -1224.1811 -408.9663 -97.6240 -0.0219 0.0222 0.0857 11.8596 0.0437 -2.8788 -239.1250 -215.1434 -89.1509 1.2994 0.1011 -0.0171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19NN2C3CCC3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s2s6;s2s7;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.287330 0.000000 1.391713 2.895617 0.000000 1.469567 5.181177 2.478470 0.000000 1.469566 5.181252 2.478501 2.544872 0.000000 2.469125 2.460357 1.432734 2.884422 3.809383 0.000000 2.469158 2.460356 1.432740 3.809382 2.884527 2.432844 0.000000 3.738218 1.369251 2.452927 4.291461 4.930004 1.407291 2.758449 0.000000 3.738238 1.369254 2.452930 4.929971 4.291563 2.758452 1.407289 2.313583 0.000000 2.109125 6.197931 3.382940 1.101207 2.580348 3.968983 4.578082 5.372998 5.815489 0.000000 2.144428 5.230593 2.820853 1.108849 3.284464 2.882790 4.179719 4.224828 5.153531 1.787024 0.000000 2.143389 5.216174 2.811593 1.108673 3.289878 2.870053 4.169810 4.210352 5.140960 1.786797 1.793499 0.000000 2.143285 5.216106 2.811518 3.290734 1.108651 4.170058 2.869550 5.141131 4.209999 3.362319 3.764089 4.171420 0.000000 2.109123 6.197980 3.382957 2.580360 1.101208 4.578053 3.969076 5.815489 5.373085 2.139943 3.344986 3.361657 1.786735 0.000000 2.144535 5.230891 2.821017 3.283597 1.108870 4.179527 2.883546 5.153498 4.225459 3.344280 4.165476 3.761844 1.793500 1.787083 0.000000 2.750136 3.423527 2.209743 2.565085 4.212391 1.093037 3.444969 2.160849 3.849564 3.653490 2.365535 2.355325 4.695441 4.768122 4.702465 0.000000 2.750184 3.423526 2.209745 4.212426 2.565223 3.444965 1.093035 3.849559 2.160846 4.768197 4.702934 4.694990 2.354312 3.653631 2.366863 4.387076 0.000000 4.633666 2.091465 3.448380 4.940155 5.918059 2.170655 3.855130 1.096931 3.294840 6.041162 4.737333 4.722703 6.164445 6.739687 6.176357 2.481018 4.945619 0.000000 4.633699 2.091465 3.448387 5.918043 4.940285 3.855132 2.170658 3.294837 1.096931 6.739710 6.176538 6.164152 4.722192 6.041286 4.738185 4.945623 2.481024 4.172188 0.000000 3.4907563 1.1904447 0.8979397 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14080 LenC2= 2704 LenP2D= 9943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -381.561449076665 -381.612134381533 -0.050685304868 -381.688380399145 -0.076246017611 -381.690086467461 -0.001706068317 -381.698846316431 -0.008759848970 -381.699479729752 -0.000633413321 -381.699496358336 -0.000016628583 -381.699498569823 -0.000002211488 -381.699563063699 -0.000064493875 -381.699563135457 -0.000000071759 -381.699563165774 -0.000000030317 -381.699563174041 -0.000000008267 -381.699563178329 -0.000000004287 -381.699563178539 -0.000000000210 -381.699563178542 -0.000000000003 -381.699563178550 -0.000000000009 -381.699563179 16 3.803397879367e+02 -1.750411095874e+03 5.568548734086e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658206. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92699981e+00 7.88062819e-04 3.07760598e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009410275 0.000233582 -0.000247663 0.018311326 0.000026848 0.000013291 -0.052879309 -0.000119201 -0.000107684 -0.001444064 -0.004660708 -0.003244929 -0.001471587 0.004438105 0.003169246 0.006017829 -0.020109229 0.000846369 0.006062099 0.020167495 -0.000801449 0.011802148 -0.007643946 -0.000216713 0.011815597 0.007599340 0.000234432 -0.004090382 0.003707943 0.000246949 0.004183017 -0.003868551 0.004141613 -0.002738909 -0.011200220 -0.004527656 -0.002829096 0.011272924 0.004731591 -0.004120872 -0.003673773 -0.000309102 0.004248732 0.003771024 -0.003947053 -0.004571206 -0.004131308 -0.000805477 -0.004618255 0.004177888 0.000812708 0.003455241 -0.007411335 -0.001782034 0.003457415 0.007423122 0.001793561 0.052879309 0.009601670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -381.711528946343 -381.711539095959 -0.000010149616 -381.711539098723 -0.000000002764 -381.711539101492 -0.000000002770 -381.711539103698 -0.000000002206 -381.711539103893 -0.000000000195 -381.711539103898 -0.000000000005 -381.711539103901 -0.000000000003 -381.711539104 8 3.797844360424e+02 -1.738766002522e+03 5.513452688012e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19657428. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.28066 0.00883 0.28455 0.07791 -0.98561 -0.59083 -1.56011 -1.64179 -1.50838 -0.49850 2.49014 -1.70271 -1.40965 -0.12458 -0.02639 -0.07088 -0.04250 0.08568 -0.06165 0.02063 -0.05321 -0.14050 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15907 0.83123 0.80810 0.70000 0.94246 0.93061 1.22418 0.07615 0.04459 0.43549 1.15980 0.83033 0.89208 0.74603 1.15089 0.91621 0.84689 0.29477 -0.10553 0.29672 1.17444 0.81419 0.77170 0.27377 0.83613 0.95069 0.77649 -0.08905 -0.14956 0.19195 1.17426 0.81440 0.73354 0.70701 0.90389 0.82810 0.95302 0.19530 0.11921 0.21634 1.17426 0.81440 0.73354 0.70700 0.90382 0.82818 0.95301 0.19524 0.11927 0.21634 1.17431 0.81414 0.74660 0.51897 0.91818 0.91275 0.80961 -0.00696 0.11972 0.29105 1.17431 0.81414 0.74660 0.51896 0.91820 0.91274 0.80961 -0.00690 0.11968 0.29104 1.17444 0.81414 0.76638 0.50600 0.91880 0.91120 0.74652 0.16684 0.11494 0.22832 1.17444 0.81414 0.76639 0.50599 0.91877 0.91122 0.74653 0.16683 0.11495 0.22832 0.51317 0.26873 0.51052 0.25153 0.51055 0.25116 0.51056 0.25113 0.51317 0.26873 0.51051 0.25157 0.51612 0.25232 0.51612 0.25232 0.51759 0.25189 0.51759 0.25189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C H H H H H H H H H H -0.151901 -0.028182 0.449249 -0.645060 -0.645050 -0.298371 -0.298373 -0.347583 -0.347576 0.218102 0.237950 0.238289 0.238313 0.218103 0.237923 0.231562 0.231558 0.230522 0.230524 0.00000 -2.18142030e+00 -3.77408543e-04 3.14417556e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5446 -0.0010 0.0001 5.5446 -56.8307 -46.2931 -57.6812 -0.0040 -0.0034 -0.5495 -3.2290 7.3086 -4.0796 -0.0040 -0.0034 -0.5495 -46.1588 -0.0537 -0.1939 8.0365 -0.0337 -0.0518 3.4494 -0.0253 -0.0486 -0.2625 -1251.5653 -437.7368 -75.7206 -0.1053 0.0554 -0.0393 7.3926 0.1268 9.8360 -243.4546 -223.5766 -93.6601 0.9470 0.0261 -0.0187 0 -381.7115391 3.345E-9 6.656E-6 -2.4006983,5.4337505,-3.0330522,-0.0029567,-0.0025206,-0.4085114 C01 [X(C7H10N2)] -2.1814203 -0.0003774 0.0000314 @ -0.000016162 -0.000000412 -0.000015088 -0.000007803 0.000001323 -0.000000379 -0.000019608 0.000002547 0.000006240 0.000009921 0.000005715 -0.000001584 0.000012244 -0.000004694 0.000011498 0.000005946 -0.000008502 0.000001226 -0.000000500 0.000005223 -0.000000333 -0.000001450 0.000007033 -0.000005170 0.000000827 -0.000009763 0.000005359 0.000010801 -0.000004716 -0.000000959 -0.000003303 -0.000009453 0.000001640 0.000004454 -0.000009383 -0.000001007 0.000005953 0.000010370 0.000001339 0.000010924 0.000004677 0.000000337 -0.000003237 0.000007971 -0.000001226 -0.000002368 0.000002163 -0.000003466 -0.000004935 -0.000000499 0.000001657 -0.000000486 0.000001007 -0.000000352 -0.000001217 -0.000000609 0.000000269 112.0883 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19NN2C3CCC3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s2s6;s2s7;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000014284 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19NN2C3CCC3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s2s6;s2s7;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17940.inp" -scrdir="/scratch/" chk=000014284-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000014284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000014 0.029070 0.007476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.019061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 425.9247625055 110 256 110 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19NN2C3CCC3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s2s6;s2s7;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.287329 0.000000 1.391712 2.895617 0.000000 1.469568 5.181177 2.478469 0.000000 1.469566 5.181251 2.478500 2.544872 0.000000 2.469125 2.460356 1.432735 2.884423 3.809383 0.000000 2.469158 2.460356 1.432740 3.809382 2.884527 2.432844 0.000000 3.738218 1.369250 2.452926 4.291461 4.930004 1.407290 2.758449 0.000000 3.738238 1.369254 2.452931 4.929972 4.291563 2.758452 1.407289 2.313582 0.000000 2.109126 6.197931 3.382940 1.101207 2.580347 3.968984 4.578082 5.372998 5.815489 0.000000 2.144428 5.230593 2.820853 1.108849 3.284463 2.882790 4.179719 4.224828 5.153531 1.787024 0.000000 2.143389 5.216174 2.811592 1.108672 3.289877 2.870053 4.169810 4.210352 5.140961 1.786797 1.793498 0.000000 2.143285 5.216106 2.811518 3.290734 1.108651 4.170059 2.869550 5.141130 4.209999 3.362319 3.764089 4.171419 0.000000 2.109122 6.197980 3.382956 2.580360 1.101208 4.578053 3.969076 5.815488 5.373086 2.139943 3.344985 3.361655 1.786735 0.000000 2.144535 5.230891 2.821017 3.283597 1.108870 4.179527 2.883546 5.153498 4.225460 3.344280 4.165475 3.761844 1.793501 1.787082 0.000000 2.750136 3.423526 2.209743 2.565085 4.212391 1.093037 3.444969 2.160849 3.849563 3.653491 2.365535 2.355326 4.695441 4.768122 4.702465 0.000000 2.750184 3.423526 2.209746 4.212427 2.565223 3.444966 1.093035 3.849559 2.160847 4.768197 4.702934 4.694990 2.354312 3.653631 2.366864 4.387076 0.000000 4.633666 2.091465 3.448381 4.940155 5.918059 2.170655 3.855130 1.096931 3.294840 6.041163 4.737333 4.722704 6.164445 6.739687 6.176357 2.481018 4.945619 0.000000 4.633699 2.091465 3.448388 5.918044 4.940285 3.855132 2.170658 3.294837 1.096931 6.739711 6.176538 6.164153 4.722192 6.041286 4.738185 4.945623 2.481024 4.172189 0.000000 C7H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:4,5,6,7,8,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:19NN2C3CCC3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;s3;s3;s2s6;s2s7;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.4907564 1.1904447 0.8979397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14080 LenC2= 2704 LenP2D= 9943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -381.581916983929 -381.622101299343 -0.040184315414 -381.689060393251 -0.066959093908 -381.522002878361 0.167057514890 -381.691500103191 -0.169497224831 -381.711445181309 -0.019945078118 -381.711547436199 -0.000102254890 -381.711569600878 -0.000022164679 -381.711569878762 -0.000000277884 -381.711540328195 0.000029550567 -381.711540519129 -0.000000190934 -381.711540481901 0.000000037228 -381.711540538805 -0.000000056904 -381.711540540782 -0.000000001976 -381.711540541150 -0.000000000368 -381.711540541172 -0.000000000022 -381.711540541171 0.000000000001 -381.711540541 17 3.797844194565e+02 -1.738766020931e+03 5.513452984276e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19657612. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19654692. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.23D-15 1.67D-09 XBig12= 2.79D+02 1.33D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.23D-15 1.67D-09 XBig12= 1.20D+02 2.29D+00. 57 vectors produced by pass 2 Test12= 4.23D-15 1.67D-09 XBig12= 1.08D+00 1.45D-01. 57 vectors produced by pass 3 Test12= 4.23D-15 1.67D-09 XBig12= 4.71D-04 4.42D-03. 33 vectors produced by pass 4 Test12= 4.23D-15 1.67D-09 XBig12= 1.28D-07 5.32D-05. 7 vectors produced by pass 5 Test12= 4.23D-15 1.67D-09 XBig12= 4.46D-12 3.90D-07. 1 vectors produced by pass 6 Test12= 4.23D-15 1.67D-09 XBig12= 7.99D-16 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.102 0.000 92.970 0.001 -0.083 47.006 240.716 0.000 176.060 0.017 -0.190 71.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT414.300S 2017-04-20T09:04:48.000+02:00 -14.03338 -13.97387 -9.95521 -9.93870 -9.93869 -9.92107 -9.92106 -9.90019 -9.90016 -0.87845 -0.84029 -0.71662 -0.68590 -0.66488 -0.62018 -0.55658 -0.53092 -0.48247 -0.44988 -0.42363 -0.41466 -0.39869 -0.39364 -0.37639 -0.37349 -0.35979 -0.34824 -0.33899 -0.30486 -0.27206 -0.22614 -0.18548 -0.17847 -0.03509 -0.02919 0.06136 0.07673 0.08742 0.10011 0.10166 0.12887 0.13331 0.13395 0.15130 0.16048 0.16612 0.17417 0.17644 0.20365 0.20776 0.22728 0.23963 0.27551 0.28579 0.28643 0.31394 0.31748 0.32017 0.33448 0.34250 0.34430 0.35616 0.36799 0.37177 0.37427 0.41473 0.41635 0.43739 0.44477 0.46802 0.47015 0.51391 0.54052 0.57986 0.61134 0.63129 0.64288 0.65852 0.67574 0.69005 0.75044 0.83358 0.86241 0.90438 0.92810 0.96369 0.97249 0.97381 1.01781 1.04590 1.07359 1.09074 1.09300 1.11499 1.14575 1.20517 1.26690 1.33510 1.35460 1.47584 1.53748 22.31277 22.51595 22.53370 22.56050 22.57810 22.68583 22.71984 31.52215 31.55363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C H H H H H H H H H H -0.151947 -0.028164 0.449277 -0.645040 -0.645030 -0.298347 -0.298348 -0.347607 -0.347599 0.218099 0.237948 0.238292 0.238315 0.218100 0.237921 0.231548 0.231544 0.230518 0.230520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.151947 -0.028164 0.449277 0.049300 0.049306 -0.066799 -0.066805 -0.117088 -0.117079 0.00000 -2.18148704e+00 -7.19698099e-06 3.66156405e-04 1.22101625e+02 -1.21154911e-05 9.29696645e+01 1.42333348e-03 -8.25120479e-02 4.70059322e+01 -18.3583 -7.4785 -0.0008 -0.0007 -0.0007 11.6645 85.9686 97.9202 136.9056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.7049 97.8641 136.9051 186.1719 234.6079 279.1360 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