Gaussian 09 GINC-KIMIK2024 CBGUSER 000240731 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 120.06569999999999 0 1 AuxInfo=1/0/N:9,7,6,5,8,4,3,2,1/CRV:5.3,8.1/rA:21OO1NNCCCC3CHHHHHHHHHHHH/rB:;;;s3;s4s5;s1;s1s2s3;s7;s5;s5;s6;s6;s3;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28998.inp" -scrdir="/scratch/" chk=000240731.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 7 8 8 5 8 14 6 17 18 6 10 11 12 13 9 15 16 19 20 21 1.4639 1.3867 1.2139 1.4801 1.3923 1.0178 1.4904 1.0155 1.0164 1.5451 1.116 1.1147 1.1121 1.1121 1.5139 1.1046 1.1058 1.0961 1.097 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 8 6 6 17 3 3 3 6 6 10 4 4 4 5 5 12 1 1 1 9 9 15 1 1 2 7 7 7 19 19 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 8 14 14 17 18 18 6 10 11 10 11 11 5 12 13 12 13 13 9 15 16 15 16 16 2 3 3 19 20 21 20 21 21 116.631 119.4074 117.6732 119.1117 110.3186 110.5798 107.0251 111.7386 109.1461 108.2791 110.2905 110.3111 106.9331 107.6232 108.5765 113.9055 110.1504 109.8467 106.7215 110.1522 108.5009 100.2871 112.6762 113.4123 111.0301 124.095 107.9625 127.8727 111.5022 111.6969 110.9116 107.8764 107.4227 107.2172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 8 8 8 14 14 14 5 5 14 14 17 17 17 18 18 18 3 3 3 10 10 10 11 11 11 1 1 1 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 15 16 2 3 6 10 11 6 10 11 1 2 1 2 5 12 13 5 12 13 4 12 13 4 12 13 4 12 13 19 20 21 19 20 21 19 20 21 -75.8728 47.8958 164.3402 2.8402 -174.3307 82.0304 -40.2201 -156.284 -75.8179 161.9316 45.8677 -168.0538 14.9143 -10.5245 172.4436 -169.5826 -50.3684 68.3813 72.2187 -168.5671 -49.8174 173.919 55.7148 -61.5613 -64.4889 177.3069 60.0308 53.413 -64.7912 177.9327 -172.1498 -51.3638 68.178 66.5406 -172.6734 -53.1316 -60.6688 60.1172 179.659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2923 LenP2D= 10226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.24D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00256 0.00523 0.00611 0.00657 0.00880 0.01780 0.01852 0.02106 0.04099 0.04431 0.05224 0.05381 0.05470 0.05655 0.05839 0.05894 0.07005 0.08711 0.09556 0.11681 0.12500 0.13126 0.13852 0.15534 0.15968 0.15998 0.16041 0.16136 0.16226 0.21627 0.21842 0.22081 0.22240 0.24839 0.25633 0.28327 0.28611 0.30781 0.31991 0.32139 0.32367 0.32465 0.32745 0.33091 0.33308 0.33611 0.34091 0.34326 0.34794 0.39247 0.44628 0.44947 0.45378 0.47897 0.49985 0.83047 RFO step: Lambda=-2.90286177D-08. 1 2 0.00044499 0.00000017 0.00000034 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.81300 2.66879 2.38084 2.77552 2.60029 1.92787 2.78482 1.93276 1.93573 2.92771 2.08780 2.08672 2.09118 2.10669 2.89472 2.08709 2.08304 2.09049 2.08631 2.08446 2.01296 2.12836 2.10315 2.05093 2.00850 1.99386 1.95830 1.97217 1.87693 1.91724 1.90785 1.90217 1.88551 1.90997 1.88939 1.99992 1.90470 1.88777 1.87018 1.94032 1.89592 1.80886 1.93859 1.95436 1.92106 2.17412 1.90603 2.20293 1.91710 1.93584 1.92920 1.88923 1.88844 1.90294 -1.48327 0.65494 2.69747 -0.03344 3.12293 1.62677 -0.48028 -2.52822 -1.47239 2.70375 0.65580 -3.12410 0.03258 -0.02372 3.13296 -2.77717 -0.70308 1.38260 1.20334 -3.00575 -0.92006 -3.12190 1.09670 -0.93229 -1.03254 -3.09712 1.15707 1.02465 -1.03993 -3.06892 -3.05742 -0.96969 1.14318 1.11239 -3.08306 -0.97019 -1.04323 1.04451 -3.12581 0.00001 0.00002 0.00008 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00011 -0.00004 -0.00008 0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00008 -0.00005 0.00009 -0.00007 0.00007 0.00005 0.00006 0.00002 -0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00007 -0.00006 0.00000 -0.00003 0.00000 0.00002 -0.00007 0.00001 0.00005 -0.00016 0.00000 0.00004 -0.00002 0.00006 0.00008 0.00029 0.00027 0.00026 0.00007 0.00010 -0.00063 -0.00059 -0.00056 0.00042 0.00046 0.00049 0.00047 0.00051 -0.00054 -0.00051 0.00063 0.00063 0.00062 0.00042 0.00042 0.00041 0.00005 0.00008 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00009 -0.00004 0.00009 0.00013 0.00000 0.00013 0.00013 0.00000 0.00013 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00015 -0.00006 -0.00005 0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00012 0.00000 -0.00003 0.00002 0.00010 0.00003 0.00015 0.00001 0.00006 -0.00005 -0.00010 0.00008 -0.00001 -0.00006 -0.00006 0.00003 0.00005 0.00002 0.00002 0.00001 0.00008 -0.00005 -0.00004 -0.00006 0.00006 -0.00006 0.00007 -0.00001 0.00005 0.00001 -0.00007 -0.00001 0.00000 0.00002 -0.00016 -0.00015 -0.00006 0.00009 0.00013 -0.00026 -0.00019 -0.00019 -0.00011 -0.00004 -0.00003 0.00013 0.00016 -0.00003 0.00001 0.00048 0.00048 0.00047 0.00011 0.00011 0.00011 0.00010 0.00018 0.00012 0.00012 0.00020 0.00014 0.00010 0.00018 0.00012 0.00015 0.00018 0.00017 0.00007 0.00010 0.00008 0.00006 0.00009 0.00008 0.00001 0.00009 0.00012 -0.00002 -0.00011 0.00000 -0.00012 -0.00008 -0.00009 0.00010 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00004 0.00004 -0.00005 0.00006 -0.00005 0.00017 0.00009 0.00021 0.00003 0.00003 -0.00005 -0.00012 0.00012 -0.00002 -0.00006 -0.00009 0.00001 0.00007 0.00005 0.00004 0.00008 0.00002 -0.00005 -0.00007 -0.00006 0.00008 -0.00012 0.00008 0.00004 -0.00011 0.00001 -0.00003 -0.00003 0.00006 0.00010 0.00014 0.00012 0.00020 0.00016 0.00023 -0.00089 -0.00078 -0.00075 0.00031 0.00043 0.00046 0.00060 0.00067 -0.00057 -0.00050 0.00111 0.00111 0.00110 0.00053 0.00053 0.00051 0.00015 0.00025 0.00015 0.00012 0.00022 0.00012 0.00011 0.00021 0.00010 0.00024 0.00014 0.00025 0.00020 0.00010 0.00021 0.00019 0.00009 0.00020 2.81301 2.66888 2.38096 2.77551 2.60018 1.92787 2.78470 1.93267 1.93565 2.92782 2.08780 2.08672 2.09117 2.10668 2.89474 2.08707 2.08304 2.09049 2.08628 2.08442 2.01300 2.12830 2.10321 2.05088 2.00867 1.99395 1.95851 1.97220 1.87695 1.91719 1.90773 1.90230 1.88550 1.90991 1.88930 1.99993 1.90477 1.88782 1.87021 1.94040 1.89595 1.80881 1.93852 1.95430 1.92114 2.17400 1.90611 2.20297 1.91700 1.93585 1.92917 1.88920 1.88850 1.90304 -1.48314 0.65507 2.69767 -0.03329 3.12316 1.62588 -0.48105 -2.52897 -1.47208 2.70418 0.65626 -3.12350 0.03325 -0.02429 3.13246 -2.77606 -0.70197 1.38370 1.20387 -3.00522 -0.91955 -3.12175 1.09696 -0.93214 -1.03242 -3.09690 1.15719 1.02475 -1.03972 -3.06882 -3.05718 -0.96954 1.14343 1.11259 -3.08296 -0.96998 -1.04303 1.04460 -3.12560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.001565 0.000445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.021355e-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 R20 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 7 8 8 5 8 14 6 17 18 6 10 11 12 13 9 15 16 19 20 21 1.4886 1.4123 1.2599 1.4687 1.376 1.0202 1.4737 1.0228 1.0243 1.5493 1.1048 1.1042 1.1066 1.1148 1.5318 1.1044 1.1023 1.1062 1.104 1.1031 -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 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 7 5 5 8 6 6 17 3 3 3 6 6 10 4 4 4 5 5 12 1 1 1 9 9 15 1 1 2 7 7 7 19 19 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 8 14 14 17 18 18 6 10 11 10 11 11 5 12 13 12 13 13 9 15 16 15 16 16 2 3 3 19 20 21 20 21 21 115.3339 121.9458 120.5017 117.5099 115.0788 114.24 112.2023 112.9971 107.54 109.85 109.3115 108.9865 108.032 109.4333 108.2541 114.5869 109.1313 108.1613 107.1532 111.1722 108.6284 103.6402 111.0728 111.9766 110.0686 124.5679 109.2076 126.2185 109.842 110.9152 110.5348 108.2449 108.1995 109.0306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 8 8 8 14 14 14 5 5 14 14 17 17 17 18 18 18 3 3 3 10 10 10 11 11 11 1 1 1 15 15 15 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 8 8 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 15 16 2 3 6 10 11 6 10 11 1 2 1 2 5 12 13 5 12 13 4 12 13 4 12 13 4 12 13 19 20 21 19 20 21 19 20 -84.9853 37.5256 154.5536 -1.9162 178.9307 93.2071 -27.5177 -144.8565 -84.3617 154.9134 37.5746 -178.9975 1.8669 -1.3592 179.5052 -159.1203 -40.2836 79.2174 68.9465 -172.2167 -52.7158 -178.8719 62.8366 -53.416 -59.1604 -177.452 66.2954 58.7079 -59.5836 -175.8362 -175.1774 -55.5589 65.4995 63.7353 -176.6462 -55.5878 -59.7724 59.8461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.06569999999999 AuxInfo=1/0/N:9,7,6,5,8,4,3,2,1/CRV:5.3,8.1/rA:21OO1NNCCCC3CHHHHHHHHHHHH/rB:;;;s3;s4s5;s1;s1s2s3;s7;s5;s5;s6;s6;s3;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298646 0.000000 2.247742 2.342424 0.000000 5.724699 4.686667 3.777078 0.000000 3.635480 2.897734 1.480136 2.450080 0.000000 4.295651 3.540522 2.504427 1.490380 1.545091 0.000000 1.463900 2.740819 3.609437 6.883671 4.890576 5.475767 0.000000 1.386746 1.213867 1.392272 4.576787 2.480514 3.245617 2.426105 0.000000 2.441681 3.103191 4.309186 6.964289 5.385027 5.574134 1.513872 3.081100 0.000000 3.982747 2.614953 2.125961 2.740939 1.115976 2.197409 5.029902 2.651336 5.522794 0.000000 4.356880 3.889013 2.113850 2.649567 1.114710 2.196722 5.697294 3.355484 6.339058 1.792377 0.000000 4.375283 4.182232 2.737802 2.124597 2.192671 1.112063 5.639117 3.617158 5.719041 3.119095 2.571549 0.000000 4.062291 3.075732 2.778453 2.191172 2.188779 1.112083 5.026624 3.024987 4.871349 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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 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 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 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|20 H 1S|2S|21 H 1S|2S 1.13232 0.85939 0.94530 0.87459 0.97404 1.20634 1.26752 0.15398 0.41569 0.46461 1.13242 0.85928 0.96905 0.82958 1.28404 1.06428 1.07504 0.42905 0.27219 0.34163 1.15914 0.83122 0.82217 0.70856 0.94011 1.04054 1.13210 0.10170 0.24450 0.39416 1.15942 0.83102 0.84594 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:9,7,6,5,8,4,3,2,1/CRV:5.3,8.1/rA:21OO1NNCCCC3CHHHHHHHHHHHH/rB:;;;s3;s4s5;s1;s1s2s3;s7;s5;s5;s6;s6;s3;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366618 0.000000 2.273009 2.351471 0.000000 5.870018 4.693381 3.787629 0.000000 3.675374 2.906912 1.468743 2.468029 0.000000 4.506167 3.662000 2.517035 1.473662 1.549278 0.000000 1.488578 2.781437 3.640622 7.006106 4.928596 5.683880 0.000000 1.412264 1.259886 1.376016 4.638057 2.487837 3.381611 2.451416 0.000000 2.491878 3.347828 4.367941 7.257173 5.545226 5.918468 1.531821 3.217598 0.000000 3.941030 2.534406 2.087076 2.704917 1.104816 2.180136 4.976226 2.586719 5.641351 0.000000 4.346321 3.859484 2.116128 2.696037 1.104246 2.175503 5.690794 3.322567 6.447204 1.787531 0.000000 4.705808 4.385995 2.794528 2.101871 2.179127 1.106604 5.984832 3.835690 6.166874 3.089393 2.497270 0.000000 4.244101 3.226374 2.710463 2.186684 2.172501 1.114813 5.219741 3.144628 5.215556 2.537396 3.083549 1.787473 0.000000 2.351442 3.226134 1.020184 4.344548 2.172335 3.045950 3.837044 2.056945 4.592969 2.989952 2.445605 2.954021 3.349320 0.000000 2.118009 2.452592 3.882188 7.048175 4.986293 5.857541 1.104440 2.566508 2.186974 4.790108 5.764245 6.339969 5.395413 4.292260 0.000000 2.050567 3.775843 4.298401 7.877654 5.678584 6.526630 1.102295 3.283588 2.196660 5.798936 6.312381 6.725269 6.155350 4.281806 1.808409 0.000000 6.624143 5.552607 4.592649 1.022770 3.375044 2.120247 7.761581 5.463334 7.878850 3.712156 3.540932 2.357300 2.675099 5.041221 7.877246 8.635253 0.000000 6.116345 4.568108 4.148865 1.024347 2.798761 2.111985 7.116781 4.778556 7.373398 2.612562 3.144515 2.990536 2.512643 4.872586 7.006785 8.047314 1.699155 0.000000 3.444692 4.150448 5.411719 8.261725 6.569689 6.961569 2.172693 4.191632 1.106237 6.574283 7.478446 7.250647 6.215592 5.652787 2.550705 2.537370 8.888454 8.310878 0.000000 2.727700 4.034353 4.527084 7.407759 5.765787 5.998877 2.184674 3.623873 1.104026 6.059418 6.613083 6.050150 5.325907 4.544639 3.105510 2.552983 7.935933 7.662650 1.790914 0.000000 2.799711 2.869904 4.176733 6.579304 5.133414 5.326062 2.179127 3.026967 1.103051 5.144452 6.134831 5.683242 4.496483 4.593666 2.507795 3.107761 7.168490 6.618669 1.789611 1.797158 0.000000 4.0130195 0.6263788 0.6068089 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2902 LenP2D= 10146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.18D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 111 111 111 111 111 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.863606588844 -456.835124523323 0.028482065521 -457.029645110977 -0.194520587654 -457.039887696810 -0.010242585833 -457.107281199178 -0.067393502368 -457.110519651926 -0.003238452748 -457.110693917418 -0.000174265492 -457.110732644706 -0.000038727288 -457.110733817181 -0.000001172476 -457.110713070051 0.000020747130 -457.110713157080 -0.000000087029 -457.110713147484 0.000000009597 -457.110713162683 -0.000000015199 -457.110713163706 -0.000000001023 -457.110713163735 -0.000000000030 -457.110713163749 -0.000000000014 -457.110713164 16 4.552571483080e+02 -2.009956387802e+03 6.272065997740e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22511469. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.20696065e-02 -7.02862463e-01 -3.74005155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000873729 -0.014559763 0.010064340 -0.003860492 0.055232587 -0.035581875 -0.007228951 0.011614026 -0.012888344 0.008737981 -0.006184650 -0.000394572 0.003084196 -0.000150169 0.008102597 -0.007471382 0.000222685 0.004263105 0.003684008 -0.003869045 0.007778650 -0.011774814 -0.049576278 0.040495256 0.000559400 0.003169386 -0.011241026 0.002462438 -0.007127042 0.000278194 0.002234714 -0.000250369 -0.007084774 -0.001264096 0.003697470 0.001794807 0.002094153 0.001352158 0.000539436 0.004683262 -0.000640974 0.002148857 0.002949121 0.000502312 -0.001253461 0.005159869 0.005140259 -0.003953124 -0.008368115 -0.009678679 -0.006211447 -0.001316614 0.013719932 0.000998387 0.006549336 0.001362708 -0.000435080 0.000440484 -0.005722643 0.001538942 -0.000480770 0.001746088 0.001041132 0.055232587 0.012876819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -457.119379853257 -457.119386862831 -0.000007009574 -457.119386856138 0.000000006692 -457.119386917642 -0.000000061503 -457.119386923287 -0.000000005645 -457.119386924522 -0.000000001235 -457.119386924545 -0.000000000023 -457.119386924578 -0.000000000034 -457.119386924574 0.000000000004 -457.119386925 9 4.549605740602e+02 -1.996747222079e+03 6.208502593347e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22509838. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.788090 -18.735577 -14.023575 -13.974148 -10.034424 -9.947544 -9.929037 -9.921969 -9.886038 -0.993873 -0.913821 -0.847098 -0.797273 -0.693949 -0.657647 -0.585111 -0.550451 -0.528688 -0.479483 -0.452126 -0.434835 -0.407243 -0.402195 -0.387297 -0.373929 -0.368268 -0.355884 -0.341722 -0.329824 -0.318949 -0.305341 -0.287272 -0.238181 -0.220543 -0.214384 -0.176499 0.003263 0.048769 0.068500 0.077299 0.100840 0.109355 0.113889 0.125621 0.133713 0.145607 0.158759 0.169674 0.172079 0.181661 0.186195 0.201211 0.205118 0.207708 0.214848 0.256851 0.259834 0.263202 0.283705 0.285671 0.304166 0.308024 0.314093 0.342951 0.345574 0.369711 0.381044 0.403719 0.414912 0.447151 0.478875 0.502456 0.524717 0.551453 0.578777 0.601281 0.631538 0.685491 0.720189 0.772579 0.776463 0.812902 0.829355 0.848170 0.879473 0.894034 0.912975 0.930038 0.944161 0.969707 0.994462 1.019001 1.056204 1.081478 1.086959 1.097811 1.119445 1.145041 1.167544 1.227847 1.303606 1.393497 1.458138 1.673601 1.719363 22.363351 22.490494 22.515476 22.617372 22.620463 31.455193 31.483686 41.524097 41.546852 29.116557 29.117874 22.045953 22.050332 15.959748 15.959988 15.958701 15.960056 15.956915 2.409253 2.760118 2.022209 1.816661 1.543517 1.624362 1.636819 1.505248 1.535446 1.548872 1.302523 1.246631 1.353094 1.406333 1.621302 1.420381 1.686171 1.496619 1.349827 1.302596 1.442222 1.168410 1.799506 2.333738 2.365015 2.020341 1.636949 2.411363 1.685568 1.632409 1.443181 1.324590 1.109418 1.093824 1.286493 1.176081 1.796277 1.021481 1.074926 1.130844 1.623586 1.288711 1.409352 1.498154 1.771397 1.457272 1.471183 1.340311 1.184253 1.511131 1.568846 1.335025 1.774831 1.478266 2.262315 1.778545 2.210585 1.698176 2.224971 2.546939 1.912909 2.606282 2.296269 2.509563 2.187905 2.682258 2.305785 2.134858 2.385747 2.345161 2.548103 2.672910 2.718071 2.712132 2.812342 2.832743 2.945498 2.761302 2.994569 3.157471 2.774150 2.819437 2.777757 2.722716 2.525203 2.599352 2.569516 2.649568 2.720882 3.043342 2.899789 3.141549 3.289990 3.281041 5.112939 5.220462 57.395709 57.407594 57.409097 57.380298 57.380583 80.073772 80.073861 105.847016 105.845598 4.549605740602D+02 PT657S 2018-01-22T08:16:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C H H H H H H H H H H H H -0.293777 -0.256566 -0.374192 -0.541044 -0.369726 -0.394787 -0.255800 0.286491 -0.686780 0.235323 0.239676 0.202111 0.219747 0.313111 0.225195 0.215489 0.270266 0.260841 0.217303 0.224032 0.263089 0.00000 -9.94754 -9.92904 -9.92197 -9.88604 -0.99387 -0.91382 -0.84710 -0.79727 -0.69395 -0.65765 -0.58511 -0.55045 -0.52869 -0.47948 -0.45213 -0.43483 -0.40724 -0.40220 -0.38730 -0.37393 -0.36827 -0.35588 -0.34172 -0.32982 -0.31895 -0.30534 -0.28727 -0.23818 -0.22054 -0.21438 -0.17650 0.00326 0.04877 0.06850 0.07730 0.10084 0.10935 0.11389 0.12562 0.13371 0.14561 0.15876 0.16967 0.17208 0.18166 0.18620 0.20121 0.20512 0.20771 0.21485 0.25685 0.25983 0.26320 0.28371 0.28567 0.30417 0.30802 0.31409 0.34295 0.34557 0.36971 0.38104 0.40372 0.41491 0.44715 0.47887 0.50246 0.52472 0.55145 0.57878 0.60128 0.63154 0.68549 0.72019 0.77258 0.77646 0.81290 0.82936 0.84817 0.87947 0.89403 0.91298 0.93004 0.94416 0.96971 0.99446 1.01900 1.05620 1.08148 1.08696 1.09781 1.11944 1.14504 1.16754 1.22785 1.30361 1.39350 1.45814 1.67360 1.71936 22.36335 22.49049 22.51548 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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 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 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 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|20 H 1S|2S|21 H 1S|2S 1.13238 0.85935 0.94776 0.89033 0.96209 1.19902 1.25931 0.16966 0.42237 0.46700 1.13251 0.85921 0.97178 0.85186 1.28263 1.03546 1.06766 0.45031 0.27478 0.37089 1.15909 0.83127 0.82018 0.69388 0.94957 1.03166 1.14733 0.09435 0.23492 0.40795 1.15927 0.83128 0.82897 0.75729 0.96143 0.94311 1.18071 0.23789 0.16119 0.51581 1.17434 0.81425 0.73607 0.61059 0.77885 0.93980 0.91052 0.06577 0.18753 0.13867 1.17437 0.81434 0.73511 0.60222 0.81396 0.90889 0.89284 0.08064 0.18181 0.15779 1.17445 0.81422 0.75050 0.59953 0.72755 0.93462 0.90996 0.07804 0.15765 0.10826 1.17454 0.81440 0.80153 0.13407 0.82846 0.83712 0.79970 0.06513 0.10720 0.13966 1.17424 0.81440 0.72836 0.67068 0.92269 0.92399 0.86940 0.21705 0.21440 0.12821 0.50981 0.25304 0.51239 0.25207 0.51634 0.28487 0.51323 0.27222 0.49148 0.18933 0.51035 0.25488 0.51658 0.26608 0.50242 0.21762 0.50182 0.22812 0.50743 0.27998 0.50898 0.26884 0.50810 0.24216 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C H H H H H H H H H H H H -0.309263 -0.297090 -0.370201 -0.576947 -0.356402 -0.361975 -0.254787 0.298209 -0.663420 0.237149 0.235545 0.198783 0.214558 0.319191 0.234775 0.217335 0.279962 0.270062 0.212591 0.222182 0.249743 0.00000 -9.54722102e-02 -7.76269009e-01 -1.88013624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2427 -1.9731 -0.4779 2.0446 -46.5455 -56.0724 -53.0197 0.7891 4.6213 -0.0287 5.3337 -4.1932 -1.1405 0.7891 4.6213 -0.0287 23.4514 -8.7246 -8.2646 -13.9390 4.8317 -28.7635 -13.5850 -2.3050 -0.2590 3.0633 -1957.6388 -181.4399 -270.0078 -13.3621 89.1482 -31.8650 -2.9355 -41.8484 -6.0499 -345.2288 -342.6120 -69.4887 3.7186 -9.6170 -3.1033 0 -457.1193869 3.206E-9 2.498E-5 3.9654589,-3.1175467,-0.8479121,0.5866592,3.4357986,-0.0213461 C01 [X(C5H12N2O2)] -0.0954722 -0.776269 -0.1880136 @ 0.000023999 0.000010078 -0.000004631 0.000012781 0.000074531 -0.000043148 0.000026495 0.000034502 0.000015217 0.000001331 -0.000002130 -0.000028682 0.000003039 0.000002081 0.000011288 -0.000004432 0.000006439 -0.000036665 0.000007837 0.000017744 0.000013074 -0.000083017 -0.000111327 0.000050170 -0.000009767 -0.000010077 -0.000022694 -0.000007086 0.000002717 -0.000009229 0.000006461 0.000005506 0.000012099 -0.000010007 0.000000345 -0.000000731 -0.000000479 -0.000005832 0.000001174 0.000004060 0.000001908 -0.000004634 -0.000004762 -0.000003430 -0.000013749 -0.000000263 -0.000003953 -0.000001411 0.000014090 0.000008191 0.000025360 0.000006215 -0.000033881 0.000011580 0.000002235 -0.000003708 0.000006786 0.000005106 0.000010973 0.000006278 0.000006163 -0.000000674 0.000012548 120.06569999999999 AuxInfo=1/0/N:9,7,6,5,8,4,3,2,1/CRV:5.3,8.1/rA:21OO1NNCCCC3CHHHHHHHHHHHH/rB:;;;s3;s4s5;s1;s1s2s3;s7;s5;s5;s6;s6;s3;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000240731 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:9,7,6,5,8,4,3,2,1/CRV:5.3,8.1/rA:21OO1NNCCCC3CHHHHHHHHHHHH/rB:;;;s3;s4s5;s1;s1s2s3;s7;s5;s5;s6;s6;s3;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26588.inp" -scrdir="/scratch/" chk=000240731-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 000240731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000094 0.000031 0.019659 0.006834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.533453e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 463.8169823233 114 264 114 36 36 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 21 21 21 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 0 120.06569999999999 AuxInfo=1/0/N:9,7,6,5,8,4,3,2,1/CRV:5.3,8.1/rA:21OO1NNCCCC3CHHHHHHHHHHHH/rB:;;;s3;s4s5;s1;s1s2s3;s7;s5;s5;s6;s6;s3;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366618 0.000000 2.273008 2.351471 0.000000 5.870018 4.693382 3.787630 0.000000 3.675373 2.906912 1.468743 2.468030 0.000000 4.506167 3.662001 2.517036 1.473662 1.549279 0.000000 1.488578 2.781437 3.640622 7.006106 4.928596 5.683880 0.000000 1.412263 1.259887 1.376016 4.638057 2.487837 3.381611 2.451416 0.000000 2.491878 3.347828 4.367941 7.257173 5.545225 5.918468 1.531821 3.217598 0.000000 3.941030 2.534407 2.087077 2.704918 1.104817 2.180137 4.976225 2.586719 5.641351 0.000000 4.346320 3.859485 2.116128 2.696037 1.104246 2.175503 5.690794 3.322566 6.447204 1.787531 0.000000 4.705808 4.385995 2.794529 2.101871 2.179128 1.106604 5.984831 3.835690 6.166873 3.089393 2.497270 0.000000 4.244101 3.226375 2.710464 2.186684 2.172502 1.114814 5.219741 3.144628 5.215556 2.537397 3.083549 1.787473 0.000000 2.351441 3.226135 1.020184 4.344548 2.172335 3.045950 3.837044 2.056945 4.592969 2.989953 2.445604 2.954021 3.349320 0.000000 2.118010 2.452591 3.882188 7.048175 4.986293 5.857541 1.104441 2.566509 2.186974 4.790108 5.764245 6.339969 5.395413 4.292261 0.000000 2.050567 3.775843 4.298400 7.877654 5.678583 6.526629 1.102295 3.283588 2.196659 5.798935 6.312381 6.725269 6.155349 4.281805 1.808409 0.000000 6.624143 5.552608 4.592649 1.022770 3.375044 2.120247 7.761581 5.463334 7.878850 3.712156 3.540932 2.357300 2.675099 5.041221 7.877247 8.635252 0.000000 6.116345 4.568109 4.148866 1.024347 2.798762 2.111986 7.116781 4.778557 7.373398 2.612563 3.144516 2.990537 2.512643 4.872586 7.006785 8.047314 1.699155 0.000000 3.444693 4.150449 5.411719 8.261725 6.569689 6.961570 2.172693 4.191632 1.106238 6.574284 7.478446 7.250647 6.215593 5.652787 2.550705 2.537370 8.888454 8.310879 0.000000 2.727701 4.034354 4.527084 7.407760 5.765787 5.998878 2.184674 3.623873 1.104027 6.059418 6.613084 6.050150 5.325907 4.544639 3.105511 2.552983 7.935934 7.662651 1.790914 0.000000 2.799712 2.869905 4.176733 6.579305 5.133415 5.326063 2.179127 3.026968 1.103051 5.144453 6.134831 5.683243 4.496483 4.593667 2.507795 3.107760 7.168491 6.618670 1.789611 1.797158 0.000000 C5H12N2O2 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 0 120.06569999999999 AuxInfo=1/0/N:9,7,6,5,8,4,3,2,1/CRV:5.3,8.1/rA:21OO1NNCCCC3CHHHHHHHHHHHH/rB:;;;s3;s4s5;s1;s1s2s3;s7;s5;s5;s6;s6;s3;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 4.0130180 0.6263788 0.6068089 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= 3081 NPrTT= 15450 LenC2= 2902 LenP2D= 10146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.18D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.867897926414 -456.789560962897 0.078336963517 -457.017668861779 -0.228107898881 -457.025588967600 -0.007920105821 -457.108034069431 -0.082445101831 -457.118802093201 -0.010768023770 -457.119299880332 -0.000497787131 -457.119373262253 -0.000073381921 -457.119374829074 -0.000001566821 -457.119388883880 -0.000014054806 -457.119388911814 -0.000000027934 -457.119388925944 -0.000000014130 -457.119388957380 -0.000000031436 -457.119388959136 -0.000000001756 -457.119388959201 -0.000000000065 -457.119388959211 -0.000000000010 -457.119388959 16 4.549605817645e+02 -1.996747126512e+03 6.208501734649e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22510030. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22504915. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 8.89D+01 4.17D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 2.41D+01 1.83D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 7.09D-02 3.12D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 2.25D-05 6.21D-04. 28 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 1.05D-09 4.57D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 5.80D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.832 2.281 61.775 0.342 4.173 65.076 134.861 4.533 99.152 1.470 22.454 117.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT458.500S 2018-01-22T08:18:07.000+01:00 -18.78809 -18.73558 -14.02359 -13.97415 -10.03443 -9.94754 -9.92904 -9.92197 -9.88603 -0.99387 -0.91382 -0.84710 -0.79727 -0.69395 -0.65765 -0.58511 -0.55045 -0.52869 -0.47948 -0.45213 -0.43483 -0.40724 -0.40220 -0.38730 -0.37393 -0.36827 -0.35588 -0.34172 -0.32983 -0.31895 -0.30534 -0.28727 -0.23818 -0.22054 -0.21439 -0.17650 0.00325 0.04876 0.06850 0.07730 0.10084 0.10935 0.11389 0.12562 0.13371 0.14560 0.15874 0.16967 0.17208 0.18165 0.18619 0.20121 0.20512 0.20770 0.21485 0.25684 0.25983 0.26320 0.28371 0.28567 0.30417 0.30802 0.31409 0.34296 0.34553 0.36970 0.38102 0.40371 0.41492 0.44712 0.47887 0.50246 0.52472 0.55145 0.57878 0.60128 0.63153 0.68549 0.72018 0.77256 0.77646 0.81287 0.82935 0.84818 0.87947 0.89402 0.91297 0.93004 0.94416 0.96971 0.99447 1.01899 1.05620 1.08148 1.08696 1.09781 1.11944 1.14504 1.16754 1.22783 1.30361 1.39350 1.45810 1.67359 1.71935 22.36335 22.49050 22.51548 22.61737 22.62047 31.45520 31.48367 41.52410 41.54686 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 O O N N C C C C C H H H H H H H H H H H H -0.309274 -0.297102 -0.370107 -0.576930 -0.356359 -0.362043 -0.254780 0.298126 -0.663363 0.237138 0.235531 0.198801 0.214580 0.319204 0.234757 0.217339 0.279958 0.270058 0.212580 0.222166 0.249722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.309274 -0.297102 -0.050903 -0.026914 0.116310 0.051339 0.197315 0.298126 0.021104 0.00000 -1.29003201e-01 8.50763828e-02 -7.89364841e-01 1.01832457e+02 2.28115611e+00 6.17748445e+01 3.42425797e-01 4.17331638e+00 6.50764572e+01 -9.4986 0.0005 0.0007 0.0011 7.0102 8.4582 35.4982 54.7787 66.0720 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 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 35.3237 54.6983 66.0440 94.7082 108.1611 194.4622 213.7570 252.0546 303.8562 317.6810 324.0162 425.9574 552.1744 563.3040 602.1875 629.1619 699.6901 770.6732 802.9614 836.1096 908.4649 953.0315 1019.3306 1063.3437 1095.5566 1102.0606 1112.5735 1155.0179 1169.9515 1211.9191 1261.0770 1283.0418 1300.1138 1345.1016 1358.6300 1384.3802 1388.9339 1453.3509 1455.6049 1462.3405 1482.9651 1486.5782 1490.8826 1643.4215 1667.2155 2912.2501 2989.9822 3016.5743 3025.1540 3025.6928 3084.5566 3085.8043 3088.3163 3114.6830 3471.9881 3573.8308 3599.3893 3.2299 3.0453 3.7202 2.2934 4.6527 1.4644 1.1119 1.6260 3.0133 4.1497 3.3836 3.3986 1.4693 2.0137 1.3291 4.1883 11.8348 1.3465 1.1755 2.4706 2.8384 1.8552 3.0532 2.3766 2.1552 3.6726 3.9611 1.6492 1.6017 2.2266 1.2764 1.1097 1.0917 1.2633 1.2396 1.3805 1.2380 1.0920 1.1013 1.0458 1.1396 1.0958 1.5912 1.1028 8.0520 1.0693 1.0360 1.0610 1.0594 1.0901 1.0980 1.1061 1.1030 1.1054 1.0453 1.0773 1.0980 0.0024 0.0054 0.0096 0.0121 0.0321 0.0326 0.0299 0.0609 0.1639 0.2467 0.2093 0.3633 0.2640 0.3765 0.2840 0.9768 3.4137 0.4712 0.4465 1.0176 1.3802 0.9928 1.8691 1.5832 1.5240 2.6280 2.8889 1.2963 1.2917 1.9269 1.1960 1.0763 1.0872 1.3467 1.3482 1.5589 1.4071 1.3590 1.3748 1.3176 1.4766 1.4268 2.0838 1.7548 13.1867 5.3431 5.4568 5.6885 5.7122 5.8799 6.1550 6.2054 6.1981 6.3180 7.4238 8.1072 8.3811 1.5008 3.7795 5.0914 3.2192 1.3271 8.5441 51.7323 3.8414 8.7636 7.4880 23.9359 9.2139 62.2581 90.1201 241.6997 8.6877 24.2152 13.6483 2.8484 0.3537 40.8216 2.7251 71.9287 24.0121 30.7076 16.5198 143.3092 37.6280 14.1518 204.8054 26.8375 4.9098 0.6311 6.2208 1.1264 5.4421 27.5683 27.5532 4.6643 9.9599 34.4136 23.2128 264.0318 53.4643 244.4443 80.5436 21.5607 37.0520 36.7607 32.0717 37.8214 22.7699 5.0611 37.9041 0.1788 32.8532 1.3527 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.05 -0.06 0.11 -0.02 0.07 -0.01 0.15 0.01 -0.15 -0.13 -0.04 0.01 0.13 0.08 -0.15 -0.06 -0.07 0.04 -0.09 -0.05 0.03 0.06 0.01 0.14 -0.06 0.06 0.09 0.31 0.03 0.06 0.06 0.29 -0.16 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