Gaussian 09 GINC-KIMIK2026 CBGUSER 000294520 EM64L-G09RevD.01 17-Apr-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 166.11249999999995 0 1 AuxInfo=1/0/N:11,12,9,10,13,5,6,4,7,8,3,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,12.1,13.1/rA:18O1O1N1CC3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s9;s10s11;s3s4;s4;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11006.inp" -scrdir="/scratch/" chk=000294520.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 000294520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 7 8 13 7 8 13 14 6 7 9 8 10 11 15 12 16 12 17 18 1.1967 1.1967 1.1548 1.5551 1.5551 1.4441 1.1271 1.4163 1.493 1.3846 1.493 1.3846 1.4103 1.0916 1.4103 1.0916 1.3937 1.0918 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 13 6 6 7 5 5 8 1 1 4 2 2 4 5 5 11 6 6 12 9 9 12 10 10 11 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 13 14 13 14 14 7 9 9 8 10 10 4 5 5 4 6 6 11 15 15 12 16 16 12 17 17 11 18 18 105.5093 112.1513 108.7066 112.1534 108.7042 109.4651 110.7824 121.0119 128.2057 110.7822 121.012 128.2058 125.0841 128.4372 106.4565 125.0843 128.4378 106.4567 118.0679 121.0077 120.9243 118.0679 121.0077 120.9243 120.9201 119.1619 119.9179 120.9202 119.1619 119.9179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 3 3 13 13 4 4 2 2 -1 -2 180.0525 estimate D2E/DX2|estimate D2E/DX2 179.6366 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 8 8 13 13 14 14 7 7 13 13 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 9 9 17 17 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 1 5 1 5 1 5 2 6 2 6 2 6 8 10 8 10 1 4 1 4 11 15 11 15 2 4 2 4 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18 177.3212 -1.0851 -60.3014 121.2923 60.877 -117.5293 -177.3516 1.091 60.2723 -121.2851 -60.9058 117.5368 0.0106 -179.9128 179.9262 0.0028 -177.639 0.696 2.453 -179.2119 -0.0486 -179.9383 179.851 -0.0387 177.6603 -0.7126 -2.4233 179.2038 0.0448 179.9408 -179.864 0.032 0.0468 -179.8804 179.9366 0.0093 -0.0465 179.883 -179.9426 -0.013 0.0007 -179.9283 179.9274 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 108 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 18 18 18 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= 3916 NPrTT= 20791 LenC2= 3689 LenP2D= 13398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.55D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00966 0.01577 0.01733 0.02023 0.02055 0.02071 0.02162 0.02166 0.02206 0.02613 0.02824 0.04699 0.05156 0.07255 0.07817 0.08975 0.14140 0.15291 0.16000 0.16000 0.16000 0.22000 0.22464 0.24379 0.24522 0.24693 0.25000 0.25015 0.25447 0.27048 0.30211 0.31523 0.31969 0.34607 0.34613 0.34624 0.34720 0.38701 0.38775 0.41349 0.42600 0.45440 0.46933 0.49365 0.81936 1.06506 1.19311 RFO step: Lambda=-8.08628616D-09. 1 2 0.00018102 0.00000002 0.00000014 0.00000014 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.36301 2.36301 2.25382 2.96758 2.96758 2.76691 2.09769 2.68301 2.81390 2.66673 2.81390 2.66673 2.67022 2.06802 2.67022 2.06802 2.69050 2.06952 2.06952 1.81950 1.98681 1.88578 1.98677 1.88579 1.89423 1.93448 2.11400 2.23470 1.93448 2.11400 2.23471 2.19286 2.22306 1.86715 2.19286 2.22306 1.86715 2.05761 2.10078 2.12479 2.05761 2.10078 2.12479 2.11157 2.09056 2.08105 2.11157 2.09056 2.08105 3.13826 3.16169 -3.10025 0.05669 -0.92540 2.23154 1.17987 -1.94638 3.10037 -0.05670 0.92549 -2.23157 -1.17976 1.94636 -0.00002 -3.14008 3.14005 -0.00001 3.12007 -0.03722 -0.01986 3.10603 -0.00239 -3.13999 3.13740 -0.00020 -3.12017 0.03725 0.01976 -3.10601 0.00240 3.13999 -3.13738 0.00022 0.00239 -3.13728 3.13993 0.00026 -0.00239 3.13728 -3.13992 -0.00026 0.00000 -3.13968 3.13968 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 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 0.00004 -0.00004 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00010 0.00017 0.00019 0.00026 0.00018 0.00025 -0.00023 -0.00016 -0.00032 -0.00024 -0.00030 -0.00023 0.00003 0.00003 0.00000 0.00001 -0.00006 -0.00013 -0.00003 -0.00010 0.00000 0.00000 -0.00003 -0.00002 0.00016 0.00009 0.00016 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00005 0.00005 -0.00005 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00009 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00005 0.00005 0.00001 0.00000 0.00010 0.00010 -0.00006 -0.00005 0.00000 0.00001 -0.00010 -0.00010 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00010 -0.00003 0.00007 -0.00006 0.00004 0.00004 0.00001 0.00000 -0.00010 0.00002 -0.00006 0.00006 -0.00010 -0.00009 0.00003 0.00004 0.00010 0.00009 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00006 0.00005 -0.00006 0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00000 0.00000 -0.00004 0.00002 -0.00006 0.00005 -0.00007 0.00009 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00015 0.00022 0.00019 0.00026 0.00028 0.00035 -0.00029 -0.00020 -0.00032 -0.00023 -0.00041 -0.00032 0.00002 0.00006 -0.00003 0.00001 -0.00009 -0.00016 -0.00004 -0.00010 0.00010 -0.00002 0.00004 -0.00008 0.00021 0.00012 0.00017 0.00008 -0.00011 0.00002 -0.00007 0.00006 -0.00010 -0.00009 0.00002 0.00003 0.00010 0.00009 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 2.36298 2.36298 2.25380 2.96763 2.96764 2.76685 2.09770 2.68298 2.81386 2.66670 2.81386 2.66670 2.67024 2.06801 2.67024 2.06801 2.69044 2.06951 2.06951 1.81946 1.98683 1.88572 1.98682 1.88572 1.89432 1.93450 2.11401 2.23468 1.93449 2.11401 2.23468 2.19285 2.22308 1.86715 2.19285 2.22308 1.86715 2.05760 2.10083 2.12475 2.05760 2.10083 2.12475 2.11158 2.09051 2.08110 2.11158 2.09051 2.08110 3.13825 3.16168 -3.10010 0.05691 -0.92521 2.23180 1.18015 -1.94603 3.10008 -0.05690 0.92518 -2.23181 -1.18017 1.94603 0.00001 -3.14002 3.14002 0.00000 3.11998 -0.03738 -0.01990 3.10593 -0.00229 -3.14001 3.13743 -0.00029 -3.11996 0.03737 0.01992 -3.10593 0.00229 3.14001 -3.13744 0.00028 0.00229 -3.13737 3.13995 0.00029 -0.00229 3.13737 -3.13995 -0.00029 0.00000 -3.13967 3.13967 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.000792 0.000181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.062776e-09 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 2 3 4 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 7 8 13 7 8 13 14 6 7 9 8 10 11 15 12 16 12 17 18 1.2505 1.2505 1.1927 1.5704 1.5704 1.4642 1.11 1.4198 1.4891 1.4112 1.489 1.4112 1.413 1.0944 1.413 1.0944 1.4238 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 13 6 6 7 5 5 8 1 1 4 2 2 4 5 5 11 6 6 12 9 9 12 10 10 11 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 13 14 13 14 14 7 9 9 8 10 10 4 5 5 4 6 6 11 15 15 12 16 16 12 17 17 11 18 18 104.2498 113.8356 108.047 113.8336 108.0479 108.5313 110.8376 121.1233 128.0391 110.8374 121.1233 128.0392 125.6415 127.3722 106.9797 125.6414 127.3722 106.9797 117.8923 120.366 121.7413 117.8922 120.366 121.7414 120.9843 119.7801 119.2355 120.9843 119.7802 119.2355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 3 13 4 2 -1 179.8092 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 8 8 13 13 14 14 7 7 13 13 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 9 9 17 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 1 5 1 5 1 5 2 6 2 6 2 6 8 10 8 10 1 4 1 4 11 15 11 15 2 4 2 4 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 -177.6313 3.2481 -53.0215 127.8579 67.6013 -111.5192 177.6379 -3.2487 53.0268 -127.8597 -67.5954 111.5181 -0.0009 -179.9131 179.9116 -0.0005 178.7668 -2.1325 -1.1382 177.9625 -0.1368 -179.908 179.7595 -0.0117 -178.7726 2.134 1.1319 -177.9615 0.1373 179.9083 -179.7584 0.0126 0.1369 -179.7531 179.9048 0.0148 -0.1368 179.753 -179.9044 -0.0146 -0.0003 -179.8906 179.8903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:11,12,9,10,13,5,6,4,7,8,3,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,12.1,13.1/rA:18O1O1N1CC3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s9;s10s11;s3s4;s4;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.755073 0.000000 3.848235 3.848054 0.000000 2.447390 2.447389 2.598891 0.000000 2.425457 3.552119 4.493994 2.441909 0.000000 3.552113 2.425463 4.493951 2.441907 1.416313 0.000000 1.196723 3.633863 3.496974 1.555074 1.493047 2.394943 0.000000 3.633852 1.196723 3.497029 1.555070 2.394940 1.493046 2.475834 0.000000 3.097302 4.807503 5.694048 3.799532 1.384572 2.437959 2.589081 3.707044 0.000000 4.807499 3.097306 5.693958 3.799530 2.437960 1.384572 3.707047 2.589081 2.843021 0.000000 4.482852 5.169440 6.685660 4.784456 2.396548 2.778011 3.830825 4.257436 1.410283 2.439508 0.000000 5.169436 4.482856 6.685620 4.784454 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13247 0.85916 0.98054 0.83080 1.30994 1.12521 0.96583 0.37973 0.19380 0.32040 1.13247 0.85916 0.98054 0.83080 1.30995 1.12520 0.96583 0.37973 0.19379 0.32039 1.16038 0.82963 0.95124 0.72875 0.97574 0.82154 0.94092 0.16481 0.20577 0.17983 1.17417 0.81402 0.72079 0.65364 0.88039 0.90374 0.91411 0.07463 0.03384 0.19802 1.17433 0.81375 0.75704 0.44982 0.91641 0.92773 0.78098 -0.02964 -0.23039 0.21590 1.17433 0.81375 0.75704 0.44981 0.91641 0.92773 0.78098 -0.02962 -0.23040 0.21588 1.17455 0.81369 0.79113 0.33287 0.91372 0.88456 0.70227 0.16045 0.09097 0.14674 1.17455 0.81369 0.79112 0.33288 0.91372 0.88456 0.70228 0.16045 0.09097 0.14676 1.17437 0.81399 0.75699 0.54976 0.91198 0.96921 0.74133 0.04800 0.19573 0.19730 1.17437 0.81399 0.75699 0.54976 0.91198 0.96921 0.74133 0.04800 0.19574 0.19730 1.17442 0.81411 0.76112 0.52023 0.93650 0.92953 0.74242 0.11601 -0.01114 0.22223 1.17442 0.81411 0.76112 0.52023 0.93651 0.92953 0.74242 0.11601 -0.01114 0.22223 1.17452 0.81378 0.77595 0.28213 0.88932 0.81367 0.86610 0.14999 0.21226 0.16947 0.48844 0.20231 0.51178 0.20672 0.51178 0.20672 0.51516 0.23555 0.51516 0.23555 -7.1020 0.0004 1.3662 7.2322 -75.5189 -80.6895 -73.9130 0.0009 9.6020 -0.0008 1.1882 -3.9824 2.7941 0.0009 9.6020 -0.0008 -100.0226 0.0057 11.0474 -31.5267 0.0055 18.7238 2.6625 0.0019 -10.6499 -0.0013 -1953.4185 -853.2977 -181.4441 0.0438 135.5082 0.0229 0.0060 1.9271 0.0046 -424.9133 -384.4855 -165.7040 -0.0075 -10.2555 0.0118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,12,9,10,13,5,6,4,7,8,3,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,12.1,13.1/rA:18O1O1N1CC3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s9;s10s11;s3s4;s4;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.876215 0.000000 3.914462 3.914458 0.000000 2.513607 2.513610 2.656764 0.000000 2.457909 3.600627 4.646849 2.459494 0.000000 3.600628 2.457909 4.646841 2.459496 1.419790 0.000000 1.250452 3.694934 3.587168 1.570374 1.489050 2.395236 0.000000 3.694932 1.250453 3.587134 1.570378 2.395234 1.489050 2.479156 0.000000 3.119915 4.875507 5.896203 3.842415 1.411171 2.465445 2.607359 3.732938 0.000000 4.875508 3.119915 5.896192 3.842418 2.465446 1.411171 3.732941 2.607359 2.878607 0.000000 4.510464 5.223678 6.910616 4.826774 2.419437 2.806261 3.847449 4.281654 1.413021 2.468815 0.000000 5.223678 4.510465 6.910613 4.826775 2.806262 2.419437 4.281656 3.847449 2.468815 1.413021 1.423751 0.000000 3.089558 3.089553 1.192669 1.464185 3.592635 3.592629 2.543282 2.543256 4.908890 4.908882 5.925072 5.925070 0.000000 2.883446 2.883427 3.194784 1.110048 3.124608 3.124611 2.185944 2.185959 4.438322 4.438323 5.427896 5.427896 2.099802 0.000000 2.942790 5.776534 6.241055 4.359907 2.179537 3.456098 2.890989 4.573836 1.094350 3.972887 2.195733 3.469230 5.320627 4.892006 0.000000 5.776535 2.942790 6.241035 4.359910 3.456098 2.179536 4.573838 2.890989 3.972887 1.094350 3.469230 2.195734 5.320614 4.892007 5.067114 0.000000 5.259382 6.310299 7.896290 5.863686 3.417504 3.901225 4.766729 5.376192 2.175574 3.451215 1.095141 2.179320 6.938354 6.443668 2.532747 4.364583 0.000000 6.310299 5.259383 7.896285 5.863687 3.901226 3.417504 5.376194 4.766730 3.451215 2.175575 2.179320 1.095141 6.938351 6.443668 4.364583 2.532749 2.493485 0.000000 1.4460144 0.6578033 0.4799640 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 20791 LenC2= 3675 LenP2D= 13314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.87D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -588.257199176228 -588.308729900276 -0.051530724049 -588.421555737880 -0.112825837604 -588.157804468563 0.263751269317 -588.452136789611 -0.294332321048 -588.471519641639 -0.019382852028 -588.471944666655 -0.000425025016 -588.471962597956 -0.000017931301 -588.471967956588 -0.000005358631 -588.471968161145 -0.000000204558 -588.471967827582 0.000000333563 -588.471968346303 -0.000000518721 -588.471968391253 -0.000000044950 -588.471968412786 -0.000000021533 -588.471968416377 -0.000000003591 -588.471968416548 -0.000000000170 -588.471968416554 -0.000000000006 -588.471968416547 0.000000000007 -588.471968417 18 5.864624770410e+02 -2.753842264088e+03 8.881516131012e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79412299e+00 1.60853875e-04 5.37485381e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.022002660 0.080976136 0.006536430 0.021994693 -0.080976151 0.006551743 0.065472699 -0.000006313 -0.057227925 0.004117916 0.000001853 0.016172500 0.014092070 -0.006526124 0.002165960 0.014086633 0.006525284 0.002196506 -0.025146085 -0.071901940 -0.004933958 -0.025127087 0.071900109 -0.005009054 -0.012146095 0.012633501 -0.002208736 -0.012148885 -0.012632660 -0.002198039 -0.004207136 0.018244981 -0.000901372 -0.004207972 -0.018245054 -0.000903367 -0.052527770 0.000001069 0.050687456 -0.002989536 0.000005000 -0.010124542 0.000622746 0.002050549 0.000121602 0.000623019 -0.002050604 0.000120463 -0.002256215 0.000605840 -0.000521927 -0.002255652 -0.000605476 -0.000523741 0.080976151 0.027534387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -588.485820298481 -588.485851565197 -0.000031266715 -588.485851048514 0.000000516682 -588.485851843207 -0.000000794692 -588.485851996894 -0.000000153688 -588.485852000696 -0.000000003802 -588.485852001010 -0.000000000314 -588.485852001119 -0.000000000109 -588.485852001130 -0.000000000011 -588.485852001 9 5.856506187146e+02 -2.732986609717e+03 8.782350587336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799628 -18.799627 -14.027078 -10.035247 -10.035236 -9.981966 -9.965946 -9.965666 -9.963430 -9.961318 -9.961049 -9.960008 -9.959993 -0.998172 -0.994313 -0.850582 -0.841930 -0.786388 -0.732652 -0.721890 -0.628453 -0.624959 -0.554351 -0.543996 -0.505957 -0.477910 -0.471321 -0.459143 -0.432839 -0.421511 -0.410158 -0.396389 -0.396187 -0.383303 -0.369843 -0.354038 -0.350333 -0.312086 -0.310201 -0.306452 -0.280979 -0.279065 -0.255503 -0.233645 -0.147541 -0.125523 -0.049016 -0.046138 -0.028071 -0.020854 0.069661 0.072939 0.073842 0.094037 0.097093 0.112181 0.133678 0.139427 0.141713 0.161707 0.167563 0.175623 0.197464 0.216598 0.223280 0.234897 0.244064 0.255853 0.270536 0.271244 0.295225 0.296288 0.304863 0.315561 0.315997 0.328948 0.337588 0.338310 0.353279 0.363152 0.364225 0.380350 0.397415 0.410054 0.418998 0.421411 0.435338 0.451197 0.475004 0.483681 0.485898 0.494271 0.516497 0.531140 0.538239 0.574691 0.578395 0.620356 0.651081 0.652573 0.670082 0.671440 0.702037 0.742663 0.757214 0.771195 0.789287 0.801315 0.843333 0.862035 0.867257 0.911800 0.944226 0.950495 0.970944 0.996716 1.060576 1.087338 1.114234 1.136785 1.175537 1.246791 1.298439 1.348401 1.414013 1.621661 1.696997 22.219563 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2.145944 2.137034 2.239254 1.997174 2.545928 1.760405 2.468888 2.760248 2.594709 2.843614 2.474772 2.640173 3.521438 3.070989 2.760228 2.840703 2.973601 2.906793 3.210518 3.093151 2.936141 2.623211 3.217820 2.710123 2.955405 2.708714 3.901743 2.841938 2.865745 5.135795 5.197349 57.414698 57.412032 57.415500 57.408472 57.401953 57.405538 57.379082 57.398343 57.396595 57.385234 80.061212 105.844109 105.841773 5.856506187146D+02 PT1097.400S 2018-04-17T13:00:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C H H H H H -0.097872 -0.097863 0.041390 -0.367343 0.224074 0.224097 -0.010953 -0.010968 -0.358657 -0.358660 -0.205444 -0.205445 -0.147201 0.309251 0.281504 0.281505 0.249293 0.249293 0.00000 -9.98197 -9.96595 -9.96567 -9.96343 -9.96132 -9.96105 -9.96001 -9.95999 -0.99817 -0.99431 -0.85058 -0.84193 -0.78639 -0.73265 -0.72189 -0.62845 -0.62496 -0.55435 -0.54400 -0.50596 -0.47791 -0.47132 -0.45914 -0.43284 -0.42151 -0.41016 -0.39639 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 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0.88580 0.79825 0.83738 0.13426 0.21456 0.17672 0.49450 0.19395 0.50962 0.20769 0.50962 0.20769 0.51323 0.23885 0.51323 0.23885 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C H H H H H -0.137790 -0.137792 0.013148 -0.343786 0.226889 0.226887 -0.001389 -0.001385 -0.345723 -0.345723 -0.200837 -0.200837 -0.124409 0.311553 0.282685 0.282685 0.247912 0.247912 0.00000 -2.98888066e+00 1.24027925e-04 5.61338869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5970 0.0003 1.4268 7.7298 -76.5239 -82.0046 -73.5528 0.0009 9.1634 0.0008 0.8365 -4.6442 3.8076 0.0009 9.1634 0.0008 -118.6005 0.0014 11.3714 -35.2446 0.0036 18.2623 4.1497 0.0031 -7.7069 0.0032 -2091.4399 -890.0576 -156.0441 0.0315 133.5572 0.0086 0.0395 -1.3038 0.0323 -446.9604 -392.9105 -165.0731 0.0019 -7.7016 0.0068 0 -588.485852 7.847E-9 1.456E-5 0.621945,-3.4528204,2.8308753,0.0006327,6.8127844,0.0006232 C01 [X(C10H5N1O2)] -2.9888807 0.000124 0.5613389 @ -0.000003657 -0.000021362 0.000002158 -0.000002453 0.000022290 -0.000003337 -0.000019853 -0.000000363 0.000016341 0.000051575 -0.000001939 -0.000008587 0.000002575 -0.000010790 0.000006453 0.000003976 0.000011203 0.000002182 -0.000025498 0.000024686 -0.000013154 -0.000029308 -0.000024944 0.000004273 0.000022267 0.000005619 -0.000004352 0.000022384 -0.000005592 -0.000005236 -0.000005346 -0.000033561 0.000000795 -0.000005404 0.000033658 0.000000979 -0.000000316 0.000002730 -0.000007978 -0.000008804 -0.000001494 0.000007034 -0.000005564 -0.000004378 0.000000662 -0.000005647 0.000004303 0.000000455 0.000004529 0.000004687 0.000000597 0.000004543 -0.000004752 0.000000716 166.11249999999995 AuxInfo=1/0/N:11,12,9,10,13,5,6,4,7,8,3,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,12.1,13.1/rA:18O1O1N1CC3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s9;s10s11;s3s4;s4;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000294520 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H5NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:11,12,9,10,13,5,6,4,7,8,3,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,12.1,13.1/rA:18O1O1N1CC3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s9;s10s11;s3s4;s4;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17672.inp" -scrdir="/scratch/" chk=000294520-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 000294520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000054 0.000015 0.000613 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.332477e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.6151050422 140 332 140 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,12,9,10,13,5,6,4,7,8,3,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,12.1,13.1/rA:18O1O1N1CC3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s9;s10s11;s3s4;s4;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.876215 0.000000 3.914462 3.914458 0.000000 2.513607 2.513611 2.656764 0.000000 2.457909 3.600627 4.646849 2.459494 0.000000 3.600628 2.457909 4.646841 2.459496 1.419790 0.000000 1.250452 3.694934 3.587168 1.570375 1.489050 2.395237 0.000000 3.694932 1.250453 3.587135 1.570378 2.395234 1.489050 2.479157 0.000000 3.119914 4.875507 5.896203 3.842415 1.411171 2.465445 2.607358 3.732938 0.000000 4.875508 3.119916 5.896193 3.842418 2.465446 1.411171 3.732941 2.607360 2.878606 0.000000 4.510463 5.223677 6.910616 4.826774 2.419436 2.806260 3.847449 4.281654 1.413020 2.468815 0.000000 5.223677 4.510465 6.910613 4.826775 2.806261 2.419436 4.281655 3.847449 2.468814 1.413020 1.423751 0.000000 3.089557 3.089554 1.192669 1.464185 3.592635 3.592629 2.543282 2.543256 4.908889 4.908883 5.925072 5.925069 0.000000 2.883446 2.883427 3.194783 1.110047 3.124608 3.124611 2.185945 2.185960 4.438322 4.438324 5.427896 5.427896 2.099801 0.000000 2.942790 5.776534 6.241055 4.359907 2.179536 3.456098 2.890988 4.573836 1.094351 3.972887 2.195732 3.469229 5.320627 4.892006 0.000000 5.776534 2.942790 6.241035 4.359911 3.456098 2.179536 4.573838 2.890989 3.972886 1.094350 3.469230 2.195734 5.320614 4.892008 5.067114 0.000000 5.259382 6.310299 7.896291 5.863686 3.417504 3.901225 4.766729 5.376192 2.175574 3.451215 1.095141 2.179320 6.938354 6.443668 2.532747 4.364583 0.000000 6.310299 5.259383 7.896286 5.863688 3.901226 3.417504 5.376194 4.766730 3.451215 2.175574 2.179321 1.095142 6.938351 6.443669 4.364583 2.532748 2.493485 0.000000 C10H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,12,9,10,13,5,6,4,7,8,3,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,12.1,13.1/rA:18O1O1N1CC3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s9;s10s11;s3s4;s4;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 1.4460146 0.6578033 0.4799640 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= 3916 NPrTT= 20791 LenC2= 3675 LenP2D= 13314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.87D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -588.269407151972 -588.307350332916 -0.037943180944 -588.434107879130 -0.126757546215 -588.152637998741 0.281469880389 -588.463960018418 -0.311322019677 -588.484994813456 -0.021034795038 -588.485757820109 -0.000763006653 -588.485823217844 -0.000065397735 -588.485834858304 -0.000011640459 -588.485836253124 -0.000001394820 -588.485851175735 -0.000014922611 -588.485851262210 -0.000000086475 -588.485851225521 0.000000036689 -588.485851303989 -0.000000078467 -588.485851312491 -0.000000008503 -588.485851313076 -0.000000000584 -588.485851313119 -0.000000000043 -588.485851313124 -0.000000000005 -588.485851313129 -0.000000000005 -588.485851313 19 5.856506201186e+02 -2.732986660918e+03 8.782350844438e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120501. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.41D-15 1.75D-09 XBig12= 3.87D+02 1.45D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.41D-15 1.75D-09 XBig12= 1.29D+02 2.12D+00. 54 vectors produced by pass 2 Test12= 7.41D-15 1.75D-09 XBig12= 7.97D-01 1.16D-01. 54 vectors produced by pass 3 Test12= 7.41D-15 1.75D-09 XBig12= 6.50D-04 3.96D-03. 49 vectors produced by pass 4 Test12= 7.41D-15 1.75D-09 XBig12= 2.03D-07 6.08D-05. 16 vectors produced by pass 5 Test12= 7.41D-15 1.75D-09 XBig12= 3.27D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 7.41D-15 1.75D-09 XBig12= 5.60D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.722 0.000 122.294 2.703 0.000 56.434 314.676 0.000 301.083 4.633 0.001 99.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT634.700S 2018-04-17T13:02:54.000+02:00 -18.79963 -18.79963 -14.02708 -10.03525 -10.03524 -9.98197 -9.96595 -9.96567 -9.96343 -9.96132 -9.96105 -9.96001 -9.95999 -0.99817 -0.99431 -0.85058 -0.84193 -0.78639 -0.73265 -0.72189 -0.62845 -0.62496 -0.55435 -0.54400 -0.50596 -0.47791 -0.47132 -0.45914 -0.43284 -0.42151 -0.41016 -0.39639 -0.39619 -0.38330 -0.36984 -0.35404 -0.35033 -0.31209 -0.31020 -0.30645 -0.28098 -0.27906 -0.25550 -0.23365 -0.14754 -0.12552 -0.04902 -0.04614 -0.02807 -0.02086 0.06966 0.07294 0.07384 0.09404 0.09709 0.11218 0.13368 0.13943 0.14171 0.16171 0.16756 0.17562 0.19746 0.21660 0.22329 0.23489 0.24407 0.25585 0.27054 0.27124 0.29522 0.29629 0.30486 0.31556 0.31600 0.32895 0.33759 0.33832 0.35328 0.36314 0.36423 0.38035 0.39742 0.41006 0.41900 0.42141 0.43533 0.45120 0.47500 0.48368 0.48590 0.49427 0.51650 0.53114 0.53824 0.57469 0.57840 0.62035 0.65108 0.65256 0.67008 0.67144 0.70204 0.74266 0.75721 0.77119 0.78928 0.80132 0.84333 0.86204 0.86725 0.91180 0.94423 0.95049 0.97095 0.99671 1.06058 1.08734 1.11425 1.13679 1.17554 1.24679 1.29844 1.34841 1.41402 1.62166 1.69700 22.21956 22.44018 22.48937 22.52053 22.52923 22.58755 22.61408 22.64158 22.64592 22.73836 31.47011 41.49289 41.52480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C H H H H H -0.137790 -0.137792 0.013153 -0.343778 0.226892 0.226890 -0.001384 -0.001380 -0.345731 -0.345731 -0.200839 -0.200838 -0.124416 0.311548 0.282686 0.282686 0.247913 0.247912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.137790 -0.137792 0.013153 -0.032230 0.226892 0.226890 -0.001384 -0.001380 -0.063046 -0.063045 0.047074 0.047074 -0.124416 0.00000 2.97708771e+00 1.16914065e-06 -6.20796748e-01 1.61721656e+02 3.51494826e-05 1.22294138e+02 2.70270932e+00 4.33644071e-05 5.64336020e+01 -6.2363 -3.4669 -3.0268 -0.0005 -0.0003 -0.0002 29.7758 113.4120 122.8108 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 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 29.7755 113.4116 122.8107 148.3858 208.9733 235.6867 319.4053 390.8836 409.2558 421.7872 448.5889 512.7501 522.6337 526.7336 597.6218 668.5451 696.5448 762.3893 764.6581 814.6977 838.2315 911.6156 928.9849 939.9685 989.3552 1012.8487 1017.1339 1080.6737 1081.4907 1141.1273 1173.8666 1189.5705 1221.6303 1254.4072 1281.9845 1410.1486 1452.3373 1456.0351 1593.3618 1596.9449 1639.1978 1668.7669 2202.7252 2990.8042 3143.2829 3156.0476 3167.2737 3176.6488 10.5103 6.6486 7.2006 8.2128 6.7331 6.9008 12.2518 4.3117 7.3242 5.7562 5.8567 5.5798 7.6459 8.7981 3.5421 6.5819 6.4274 1.7751 4.1153 2.7612 5.5045 1.4677 6.2141 6.7531 1.4217 2.1887 1.3675 2.4340 2.4944 1.3702 1.1031 1.9733 1.6809 4.0954 1.6076 7.9061 2.4960 2.5709 7.0498 7.6216 11.6756 12.9852 12.5378 1.0801 1.0869 1.0904 1.0959 1.1006 0.0055 0.0504 0.0640 0.1065 0.1732 0.2259 0.7364 0.3881 0.7228 0.6034 0.6944 0.8643 1.2305 1.4382 0.7454 1.7333 1.8373 0.6079 1.4177 1.0798 2.2787 0.7186 3.1597 3.5155 0.8199 1.3229 0.8335 1.6748 1.7189 1.0512 0.8956 1.6452 1.4779 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