Gaussian 09 GINC-KIMIK2122 CBGUSER 000007483 EM64L-G09RevD.01 14-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 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s5;s4;s6s8;s7s8;s3;s6;s7;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22802.inp" -scrdir="/scratch/" chk=000007483.chk nprocshared=8 mem=21GB #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 000007483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 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 12.0000000 12.0000000 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 0 0 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 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 4 4 5 11 16 8 6 7 9 12 10 13 9 10 14 15 17 18 19 1.2548 1.2548 1.4104 1.4302 1.0151 1.4199 1.3948 1.395 1.3948 1.087 1.3949 1.0862 1.395 1.3949 1.087 1.087 1.0951 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 1 1 2 3 3 6 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 3 3 3 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 16 16 2 8 8 6 7 7 9 12 12 10 13 13 9 10 10 8 14 14 8 15 15 17 18 19 18 19 19 122.9009 116.0978 117.4163 122.0256 118.986 118.9884 120.0005 119.9932 120.0063 119.9917 120.7103 119.298 120.0017 121.7381 118.2583 120.0007 120.0029 119.9964 120.0109 117.9709 122.0181 119.993 117.996 122.0108 111.5086 109.6507 111.5241 107.5653 109.2647 107.1542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 16 5 5 5 16 16 16 1 1 2 2 3 3 7 7 3 3 6 6 5 5 12 12 5 5 13 13 4 4 10 10 4 4 9 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 11 11 11 11 11 11 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 6 7 6 7 17 18 19 17 18 19 9 10 9 10 9 12 9 12 10 13 10 13 8 14 8 14 8 15 8 15 6 14 6 14 7 15 7 15 149.9089 -30.0721 -8.1517 171.8672 -51.5437 -170.5668 70.9114 106.2474 -12.7757 -131.2976 -0.0015 179.9865 179.9792 -0.0328 -179.9812 -0.0105 -0.0002 179.9705 179.9814 -0.5344 0.0004 179.4846 -0.0051 179.9873 -179.9763 0.0162 0.0047 179.8916 -179.4972 0.3896 179.9983 0.0062 0.0103 -179.9819 -179.9981 0.1197 -0.0101 -179.8922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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= 3403 NPrTT= 17646 LenC2= 3186 LenP2D= 11492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.62D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.01101 0.01428 0.01621 0.01928 0.01974 0.02154 0.02155 0.02156 0.02157 0.02161 0.02170 0.02174 0.07408 0.07716 0.09925 0.14826 0.15996 0.16000 0.16001 0.16003 0.16031 0.16094 0.16382 0.21986 0.22165 0.22905 0.24319 0.24990 0.25000 0.25051 0.25454 0.34242 0.34298 0.34413 0.35158 0.35160 0.35188 0.35270 0.41062 0.42250 0.42420 0.42684 0.44882 0.45128 0.46077 0.46476 0.46557 0.49653 0.78400 0.81478 RFO step: Lambda=-2.42272633D-07. 1 2 3 0.00137749 0.00000405 0.00000000 0.00000368 0.00000270 0.00000270 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 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 2.45288 2.45248 2.61753 2.76543 1.92579 2.76456 2.71015 2.70568 2.64098 2.07258 2.64902 2.06631 2.68069 2.67391 2.06578 2.06632 2.09376 2.08196 2.09283 2.16821 2.05303 2.06180 2.15437 2.06336 2.06545 2.08921 2.12259 2.07138 2.10932 2.08378 2.09008 2.10187 2.09820 2.08312 2.08580 2.08802 2.10937 2.08401 2.12161 2.07757 2.09043 2.11739 2.07536 1.95104 1.90539 1.94789 1.88525 1.88827 1.88377 3.13673 -0.00550 0.01310 -3.12913 -1.07912 3.11933 1.03840 2.04443 -0.04031 -2.12124 -0.00118 3.13992 3.14100 -0.00108 3.14108 0.00039 0.00011 -3.14058 -3.14055 0.00180 0.00041 -3.14042 -0.00032 3.14145 3.14037 -0.00105 -0.00071 -3.14146 3.14013 -0.00063 3.14111 -0.00065 0.00002 3.14144 -3.14060 0.00018 0.00050 3.14127 0.00009 0.00010 -0.00004 0.00002 0.00003 0.00013 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00001 0.00004 0.00006 -0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00007 -0.00010 0.00003 0.00005 0.00006 0.00009 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00005 0.00008 0.00013 -0.00011 0.00008 0.00002 0.00000 -0.00003 0.00003 0.00011 -0.00013 0.00005 0.00008 -0.00013 0.00005 0.00006 -0.00011 0.00005 0.00006 -0.00011 0.00008 -0.00012 0.00004 0.00007 -0.00012 0.00005 -0.00008 0.00018 0.00019 -0.00003 -0.00011 -0.00017 0.00214 0.00241 -0.00330 -0.00303 -0.00179 -0.00182 -0.00185 0.00368 0.00365 0.00362 0.00046 0.00038 -0.00062 -0.00069 0.00012 0.00001 -0.00014 -0.00025 -0.00012 -0.00017 0.00015 0.00009 0.00001 0.00001 0.00012 0.00012 -0.00002 -0.00022 0.00003 -0.00017 0.00005 0.00004 0.00012 0.00012 -0.00004 0.00015 -0.00012 0.00008 0.00004 0.00006 -0.00008 0.00004 0.00004 0.00023 -0.00008 -0.00002 0.00008 0.00003 -0.00002 0.00007 -0.00006 0.00003 0.00001 0.00000 -0.00009 -0.00002 0.00015 -0.00016 -0.00010 0.00028 0.00024 -0.00014 -0.00010 0.00011 -0.00023 0.00012 -0.00008 0.00017 -0.00009 -0.00001 -0.00008 0.00009 -0.00007 -0.00008 0.00015 -0.00006 -0.00005 0.00012 -0.00012 0.00001 0.00011 -0.00017 -0.00019 0.00034 0.00003 -0.00002 0.00001 -0.00034 -0.00003 -0.00177 -0.00146 0.00300 0.00320 0.00309 0.00443 0.00463 0.00453 0.00004 0.00007 0.00030 0.00033 0.00009 -0.00021 -0.00021 -0.00051 -0.00018 -0.00018 0.00012 0.00013 0.00018 -0.00003 0.00049 0.00027 -0.00002 0.00012 -0.00002 0.00012 -0.00004 0.00017 -0.00007 0.00014 -0.00004 -0.00018 -0.00001 -0.00015 0.00009 0.00010 -0.00001 -0.00006 0.00007 0.00028 -0.00002 0.00007 0.00009 0.00003 0.00000 0.00006 -0.00006 0.00004 0.00003 0.00002 -0.00007 0.00003 0.00023 -0.00005 -0.00022 0.00035 0.00026 -0.00014 -0.00012 0.00014 -0.00013 -0.00002 -0.00002 0.00025 -0.00023 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00017 0.00015 -0.00006 -0.00010 0.00016 -0.00025 -0.00001 0.00053 0.00000 -0.00013 -0.00016 0.00181 0.00238 -0.00507 -0.00449 0.00121 0.00138 0.00124 0.00811 0.00828 0.00815 0.00049 0.00045 -0.00032 -0.00036 0.00021 -0.00021 -0.00035 -0.00076 -0.00030 -0.00035 0.00027 0.00022 0.00019 -0.00002 0.00061 0.00040 -0.00003 -0.00010 0.00001 -0.00005 0.00001 0.00021 0.00005 0.00026 -0.00009 -0.00003 -0.00013 -0.00007 2.45298 2.45258 2.61752 2.76537 1.92587 2.76484 2.71013 2.70574 2.64108 2.07262 2.64902 2.06638 2.68063 2.67396 2.06581 2.06634 2.09369 2.08199 2.09306 2.16816 2.05282 2.06215 2.15463 2.06322 2.06533 2.08936 2.12246 2.07137 2.10930 2.08403 2.08986 2.10192 2.09818 2.08309 2.08578 2.08800 2.10940 2.08402 2.12144 2.07773 2.09037 2.11729 2.07553 1.95079 1.90538 1.94842 1.88525 1.88814 1.88362 3.13853 -0.00312 0.00803 -3.13362 -1.07791 3.12070 1.03964 2.05254 -0.03203 -2.11309 -0.00069 3.14037 3.14069 -0.00144 3.14130 0.00019 -0.00023 -3.14135 -3.14085 0.00145 0.00068 -3.14020 -0.00013 3.14143 3.14098 -0.00065 -0.00074 -3.14156 3.14014 -0.00068 3.14112 -0.00044 0.00007 -3.14149 -3.14068 0.00015 0.00037 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000030 0.005663 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.767373e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 4 4 5 11 16 8 6 7 9 12 10 13 9 10 14 15 17 18 19 1.298 1.2978 1.3851 1.4634 1.0191 1.4629 1.4342 1.4318 1.3975 1.0968 1.4018 1.0934 1.4186 1.415 1.0932 1.0934 1.108 1.1017 1.1075 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 1 1 2 3 3 6 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 3 3 3 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 16 16 2 8 8 6 7 7 9 12 12 10 13 13 9 10 10 8 14 14 8 15 15 17 18 19 18 19 19 124.2294 117.6302 118.1327 123.4362 118.222 118.3418 119.7031 121.6153 118.6816 120.8552 119.3919 119.7529 120.4281 120.218 119.3539 119.5077 119.6345 120.8577 119.4047 121.5591 119.0362 119.7726 121.3177 118.9096 111.7866 109.1708 111.6059 108.0171 108.1902 107.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 16 16 5 5 5 16 16 16 1 1 2 2 3 3 7 7 3 3 6 6 5 5 12 12 5 5 13 13 4 4 10 10 4 4 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 5 5 5 5 11 11 11 11 11 11 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 6 7 6 7 17 18 19 17 18 19 9 10 9 10 9 12 9 12 10 13 10 13 8 14 8 14 8 15 8 15 6 14 6 14 7 15 7 179.7213 -0.3152 0.7505 -179.2861 -61.8291 178.7244 59.4958 117.1369 -2.3096 -121.5382 -0.0675 179.9044 179.9662 -0.0619 179.9709 0.0224 0.0063 -179.9421 -179.9404 0.1033 0.0234 -179.9329 -0.0183 179.9918 179.93 -0.0599 -0.0406 -179.9927 179.9161 -0.036 179.9725 -0.0374 0.001 -180.0089 -179.9429 0.0103 0.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 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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 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 1.13265 0.85892 0.98276 0.91852 1.22818 1.04607 1.05305 0.36912 0.26181 0.37095 1.13265 0.85892 0.98277 0.91855 1.29615 0.97662 1.05456 0.40673 0.22254 0.37163 1.15906 0.83128 0.81400 0.72694 0.94482 0.98924 1.19318 0.11715 0.16409 0.46376 1.15952 0.83051 0.89714 0.58177 1.02791 0.96075 0.98411 0.17409 0.05070 0.30777 1.17442 0.81402 0.77459 0.29093 0.83963 0.96340 0.77515 -0.08837 -0.22990 0.17915 1.17428 0.81410 0.74662 0.53380 0.92419 0.92742 0.80440 0.09821 0.10981 0.25796 1.17427 0.81410 0.74770 0.52602 0.92933 0.92787 0.80162 0.06684 0.08905 0.25924 1.17423 0.81403 0.76600 0.29423 0.79912 0.95884 0.88228 -0.05776 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0.000000 2.285935 0.000000 6.389931 6.400825 0.000000 1.298009 1.297795 5.677467 0.000000 5.037961 5.039655 1.385138 4.292507 0.000000 4.173937 4.803148 2.438039 3.766398 1.434151 0.000000 4.807021 4.181492 2.459240 3.771722 1.431782 2.465320 0.000000 2.370861 2.372155 4.214543 1.462943 2.829563 2.431496 2.436610 0.000000 2.776942 3.655813 3.718047 2.489342 2.462888 1.397549 2.838643 1.418558 0.000000 3.652729 2.780085 3.732084 2.487865 2.459276 2.830475 1.401802 1.414974 2.464448 0.000000 7.502029 7.138765 1.463404 6.626664 2.518052 3.814494 2.958896 5.193118 4.979820 4.360426 0.000000 4.832137 5.774884 2.670263 4.649630 2.191712 1.096764 3.459050 3.427532 2.162719 3.927228 4.133570 0.000000 5.770606 4.828730 2.718363 4.645445 2.195792 3.461865 1.093446 3.424874 3.932069 2.159498 2.629508 4.370868 0.000000 2.430900 3.977882 4.613689 2.688501 3.463422 2.178837 3.931399 2.170860 1.093164 3.444686 5.954258 2.514053 5.024737 0.000000 3.974613 2.432478 4.634229 2.685422 3.459464 3.923492 2.180395 2.166495 3.444633 1.093447 5.029600 5.020249 2.506240 4.329718 0.000000 6.750431 7.062305 1.019086 6.204473 2.065531 2.591200 3.362538 4.763402 3.982986 4.523226 2.141603 2.380966 3.728391 4.706071 5.497968 0.000000 7.620872 7.068836 2.138394 6.671574 2.880984 4.217182 2.995960 5.294445 5.252844 4.335249 1.107973 4.653921 2.476913 6.261490 4.874005 2.873377 0.000000 8.437143 8.201697 2.101011 7.630002 3.399995 4.535310 4.033422 6.178703 5.811511 5.430614 1.101727 4.622601 3.725734 6.713127 6.128013 2.310404 1.787882 0.000000 7.597853 7.034159 2.135790 6.642916 2.863386 4.207593 2.959410 5.267186 5.236424 4.299162 1.107477 4.654421 2.429698 6.248907 4.832725 2.892481 1.794495 1.786519 0.000000 3.3386480 0.5621893 0.4826584 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= 123 123 123 123 123 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 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= 3403 NPrTT= 17646 LenC2= 3180 LenP2D= 11427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.449271982219 -530.554681928182 -0.105409945963 -530.706277949605 -0.151596021423 -530.714403428890 -0.008125479285 -530.737029972022 -0.022626543132 -530.739243845941 -0.002213873919 -530.740382197313 -0.001138351372 -530.740657111752 -0.000274914439 -530.740672670763 -0.000015559011 -530.740732319415 -0.000059648652 -530.740732391362 -0.000000071948 -530.740732391672 -0.000000000310 -530.740732455964 -0.000000064292 -530.740732531103 -0.000000075138 -530.740732532192 -0.000000001090 -530.740732532341 -0.000000000149 -530.740732532368 -0.000000000027 -530.740732532364 0.000000000005 -530.740732532 18 5.290529195099e+02 -2.399399798785e+03 7.598251763981e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33758426e+00 3.41010471e-01 -1.01498448e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025564154 0.049288862 -0.003084215 0.017055848 -0.052846502 0.001540446 0.025313646 0.017830517 0.004575184 -0.007633649 0.000672834 0.000049445 -0.046472791 0.001341500 0.002987061 0.014847306 0.014565412 0.002005471 0.011891329 -0.018915622 -0.002612773 -0.012671233 0.000154111 0.000301601 -0.007622592 0.020739028 0.001098881 -0.009447474 -0.016803445 0.000645098 -0.011677847 -0.009596358 -0.000253802 -0.003243804 0.004942060 -0.000638069 -0.004479373 -0.002619033 0.000209228 0.007140771 0.000049666 -0.000720368 0.007041414 -0.001243402 0.000100287 -0.000612975 0.004574423 -0.000873155 0.001387252 -0.005312365 -0.008226553 -0.005048545 0.001434976 0.000679175 -0.001331439 -0.008256662 0.002217059 0.052846502 0.014490340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.755372640637 -530.755397266547 -0.000024625909 -530.755397445928 -0.000000179381 -530.755397352753 0.000000093175 -530.755397492422 -0.000000139669 -530.755397513876 -0.000000021454 -530.755397514435 -0.000000000559 -530.755397514484 -0.000000000049 -530.755397514497 -0.000000000013 -530.755397514488 0.000000000009 -530.755397514 10 5.283088489620e+02 -2.380131841837e+03 7.507429732794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 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 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 -18.775503 -18.775439 -14.187904 -14.048891 -9.979617 -9.955919 -9.955403 -9.930585 -9.930354 -9.927166 -9.925006 -1.082849 -0.926874 -0.888127 -0.800757 -0.729178 -0.702613 -0.668297 -0.616836 -0.575610 -0.539684 -0.509740 -0.477018 -0.462006 -0.445890 -0.427373 -0.421151 -0.418266 -0.400064 -0.398579 -0.381409 -0.368519 -0.353011 -0.323366 -0.288121 -0.252262 -0.242460 -0.235843 -0.215712 -0.199672 -0.115002 -0.057111 -0.024510 0.030060 0.067182 0.072570 0.090399 0.095089 0.108700 0.127723 0.145280 0.149703 0.153345 0.165145 0.167308 0.192023 0.194768 0.213401 0.215198 0.243086 0.264526 0.277482 0.286186 0.290813 0.315473 0.327209 0.332903 0.338772 0.342149 0.354368 0.374575 0.380604 0.394404 0.398163 0.411472 0.418967 0.436944 0.450985 0.470348 0.503071 0.525929 0.532301 0.549110 0.579934 0.589335 0.608973 0.626044 0.638543 0.680275 0.691601 0.703859 0.711370 0.751558 0.809015 0.834179 0.844209 0.878589 0.904628 0.908678 0.950037 0.961909 1.008078 1.027483 1.028398 1.054732 1.115500 1.146263 1.180519 1.268018 1.317674 1.366957 1.441104 1.494067 1.559743 1.762798 22.246129 22.515870 22.533399 22.552618 22.603497 22.694360 22.751300 31.366166 31.497443 41.470996 41.577659 29.117034 29.117276 22.047003 22.046601 15.957333 15.954625 15.958251 15.954359 15.954810 15.954926 15.954874 2.481967 2.811595 1.856116 1.622395 1.830008 1.615808 1.683568 1.820061 1.542705 1.754087 1.252951 1.914360 1.948801 1.676372 2.077255 1.030729 1.257759 1.534920 1.612921 1.317644 1.490155 1.068120 1.412905 1.353083 1.396792 2.198756 2.376276 2.576433 1.622790 2.448975 1.395421 1.892079 1.262379 1.691355 1.492175 1.855948 1.503771 2.236888 1.220632 1.438513 1.307193 1.089627 1.887168 1.957343 1.375671 2.131888 1.217336 2.092172 1.765818 1.298354 2.334982 2.217736 1.281099 1.344936 1.364634 1.488833 1.717180 1.650034 2.175122 1.886891 1.570978 1.943843 1.477882 2.326645 2.530064 2.018750 2.257709 1.524319 2.219929 2.160321 2.052593 2.626310 2.121082 2.733692 2.770303 2.671536 1.955295 2.566826 2.667768 2.435649 2.288476 2.318129 2.824609 2.337214 2.771781 2.764991 2.821022 2.646781 2.860058 2.770025 2.829462 2.525423 3.039133 2.713823 2.661890 2.829588 2.551684 2.658339 2.671860 3.929487 3.003955 3.890910 4.876653 5.361704 57.411989 57.391870 57.412505 57.405895 57.391328 57.399082 57.382408 80.066891 80.069916 105.852160 105.838715 5.283088489620D+02 PT595S 2017-04-14T22:08:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.222026 -0.221121 -0.403520 0.025723 0.506958 -0.390802 -0.336041 0.386391 -0.362685 -0.390056 -0.648571 0.235783 0.246461 0.286367 0.285717 0.298833 0.238055 0.229655 0.234880 0.00000 -9.95592 -9.95540 -9.93059 -9.93035 -9.92717 -9.92501 -1.08285 -0.92687 -0.88813 -0.80076 -0.72918 -0.70261 -0.66830 -0.61684 -0.57561 -0.53968 -0.50974 -0.47702 -0.46201 -0.44589 -0.42737 -0.42115 -0.41827 -0.40006 -0.39858 -0.38141 -0.36852 -0.35301 -0.32337 -0.28812 -0.25226 -0.24246 -0.23584 -0.21571 -0.19967 -0.11500 -0.05711 -0.02451 0.03006 0.06718 0.07257 0.09040 0.09509 0.10870 0.12772 0.14528 0.14970 0.15335 0.16514 0.16731 0.19202 0.19477 0.21340 0.21520 0.24309 0.26453 0.27748 0.28619 0.29081 0.31547 0.32721 0.33290 0.33877 0.34215 0.35437 0.37457 0.38060 0.39440 0.39816 0.41147 0.41897 0.43694 0.45098 0.47035 0.50307 0.52593 0.53230 0.54911 0.57993 0.58933 0.60897 0.62604 0.63854 0.68028 0.69160 0.70386 0.71137 0.75156 0.80902 0.83418 0.84421 0.87859 0.90463 0.90868 0.95004 0.96191 1.00808 1.02748 1.02840 1.05473 1.11550 1.14626 1.18052 1.26802 1.31767 1.36696 1.44110 1.49407 1.55974 1.76280 22.24613 22.51587 22.53340 22.55262 22.60350 22.69436 22.75130 31.36617 31.49744 41.47100 41.57766 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 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 -18.77550 -18.77544 -14.18790 -14.04889 -9.97962 -9.95592 -9.95540 -9.93059 -9.93035 -9.92717 -9.92501 -1.08285 -0.92687 -0.88813 -0.80076 -0.72918 -0.70261 -0.66830 -0.61684 -0.57561 -0.53968 -0.50974 -0.47702 -0.46201 -0.44589 -0.42737 -0.42115 -0.41827 -0.40006 -0.39858 -0.38141 -0.36852 -0.35301 -0.32337 -0.28812 -0.25226 -0.24246 -0.23584 -0.21571 -0.19967 -0.11500 -0.05711 -0.02451 0.03006 0.06718 0.07257 0.09040 0.09509 0.10870 0.12772 0.14528 0.14970 0.15335 0.16514 0.16731 0.19202 0.19477 0.21340 0.21520 0.24309 0.26453 0.27748 0.28619 0.29081 0.31547 0.32721 0.33290 0.33877 0.34215 0.35437 0.37457 0.38060 0.39440 0.39816 0.41147 0.41897 0.43694 0.45098 0.47035 0.50307 0.52593 0.53230 0.54911 0.57993 0.58933 0.60897 0.62604 0.63854 0.68028 0.69160 0.70386 0.71137 0.75156 0.80902 0.83418 0.84421 0.87859 0.90463 0.90868 0.95004 0.96191 1.00808 1.02748 1.02840 1.05473 1.11550 1.14626 1.18052 1.26802 1.31767 1.36696 1.44110 1.49407 1.55974 1.76280 22.24613 22.51587 22.53340 22.55262 22.60350 22.69436 22.75130 31.36617 31.49744 41.47100 41.57766 0.57908 0.04120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06572 -0.08965 0.00109 0.01888 -0.02984 -0.00984 -0.02193 -0.03115 -0.00308 0.03207 0.01144 -0.03118 0.04483 -0.00005 0.03735 -0.00085 0.00528 0.02436 -0.01963 0.00216 0.00853 0.00003 0.00565 0.00001 0.00000 0.00000 -0.00048 0.00404 0.00000 0.00001 0.00001 -0.00001 0.00023 -0.01352 0.01170 0.00084 0.01197 -0.02668 0.01041 0.00476 -0.01508 -0.00410 -0.00590 0.03282 0.00687 -0.02123 0.00356 -0.02484 0.01810 -0.00012 0.00201 -0.00265 -0.00019 -0.00008 -0.00355 0.00015 0.00103 -0.00395 0.01266 0.00121 0.00018 -0.00558 0.00072 0.00307 0.00306 -0.00174 -0.01643 -0.00042 0.01607 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13275 0.85885 0.98861 0.93016 1.22176 1.01320 1.05391 0.38271 0.26981 0.38354 1.13275 0.85885 0.98861 0.92998 1.29594 0.93758 1.05552 0.42262 0.22863 0.38401 1.15906 0.83128 0.81287 0.72778 0.94963 0.96838 1.20642 0.11299 0.14985 0.48434 1.15965 0.83048 0.89289 0.64683 1.00402 0.94074 0.96603 0.17323 0.05166 0.31785 1.17445 0.81409 0.77325 0.31392 0.83850 0.95020 0.76634 -0.07503 -0.21203 0.18277 1.17432 0.81416 0.74516 0.54529 0.91520 0.91079 0.80805 0.10284 0.09587 0.26621 1.17431 0.81415 0.74563 0.53814 0.92191 0.90898 0.80759 0.05219 0.08860 0.27659 1.17433 0.81409 0.76284 0.34855 0.77575 0.94519 0.87347 -0.06974 -0.23931 0.23083 1.17440 0.81406 0.75689 0.54996 0.93647 0.93650 0.73704 0.10068 0.12570 0.21546 1.17440 0.81402 0.75539 0.56902 0.92676 0.94916 0.73245 0.10370 0.13093 0.21350 1.17424 0.81445 0.73271 0.69978 0.87523 0.85817 0.95730 0.16788 0.13969 0.21388 0.51387 0.26094 0.51553 0.23808 0.50713 0.20937 0.50716 0.21096 0.49673 0.19566 0.50966 0.25045 0.51165 0.25877 0.50981 0.25019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.235301 -0.234512 -0.402612 0.016625 0.473541 -0.377888 -0.328082 0.384013 -0.347164 -0.369322 -0.633328 0.225192 0.246383 0.283499 0.281884 0.307618 0.239885 0.229571 0.239998 0.00000 -3.66852057e+00 3.20492845e-01 -1.17381022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3244 0.8146 -0.2984 9.3647 -65.9135 -58.8273 -66.5930 -0.0934 0.2579 0.2947 -2.1356 4.9506 -2.8151 -0.0934 0.2579 0.2947 -131.7170 8.9717 4.4720 -15.7415 8.8431 -4.0566 13.5767 -1.6473 0.9973 -0.8042 -2189.3851 -411.6875 -77.2186 -29.9677 -33.4049 -19.1431 -6.5824 -37.6568 -8.9396 -446.5427 -389.2387 -94.1189 -3.7911 -12.4444 -0.9737 0 -530.7553975 5.963E-9 4.714E-5 -1.587748,3.6806871,-2.0929391,-0.0694744,0.1917641,0.2191388 C01 [X(C7H8N2O2)] -3.6685206 0.3204928 -0.117381 @ 0.000018154 0.000100350 0.000027793 0.000009885 -0.000100099 0.000014698 0.000015022 -0.000017742 -0.000083331 0.000104531 -0.000000501 -0.000044174 -0.000029489 0.000055935 -0.000034261 -0.000054821 -0.000033317 0.000009033 0.000050577 -0.000006887 -0.000012016 -0.000192674 0.000060937 0.000004490 0.000060129 -0.000010900 0.000006567 0.000000943 -0.000038341 0.000010518 0.000001924 -0.000020749 -0.000037770 0.000012176 0.000021207 -0.000020646 -0.000020101 -0.000011611 0.000000357 -0.000001454 0.000011568 0.000000151 0.000006979 -0.000002170 -0.000001996 0.000008456 0.000028926 0.000106118 0.000049267 -0.000022392 0.000035601 0.000003802 0.000007266 -0.000034573 -0.000043304 -0.000021480 0.000053441 144.08709999999996 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s5;s4;s6s8;s7s8;s3;s6;s7;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000007483 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s5;s4;s6s8;s7s8;s3;s6;s7;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16906.inp" -scrdir="/scratch/" chk=000007483-Freq.chk nprocshared=12 mem=21GB #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 000007483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 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 12.0000000 12.0000000 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 0 0 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| 0.000197 0.000050 0.043114 0.011144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.421453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.3246042601 126 296 126 40 40 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 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s5;s4;s6s8;s7s8;s3;s6;s7;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.285935 0.000000 6.389931 6.400826 0.000000 1.298008 1.297795 5.677468 0.000000 5.037961 5.039655 1.385139 4.292507 0.000000 4.173937 4.803149 2.438039 3.766398 1.434150 0.000000 4.807021 4.181493 2.459240 3.771722 1.431782 2.465320 0.000000 2.370861 2.372156 4.214543 1.462944 2.829563 2.431497 2.436609 0.000000 2.776942 3.655814 3.718048 2.489342 2.462888 1.397550 2.838643 1.418559 0.000000 3.652728 2.780085 3.732084 2.487865 2.459276 2.830474 1.401803 1.414973 2.464448 0.000000 7.502029 7.138765 1.463404 6.626664 2.518052 3.814494 2.958895 5.193118 4.979821 4.360426 0.000000 4.832137 5.774885 2.670264 4.649630 2.191712 1.096765 3.459050 3.427532 2.162719 3.927228 4.133570 0.000000 5.770606 4.828730 2.718363 4.645445 2.195793 3.461865 1.093446 3.424873 3.932070 2.159499 2.629507 4.370868 0.000000 2.430900 3.977883 4.613689 2.688501 3.463421 2.178837 3.931399 2.170860 1.093163 3.444686 5.954258 2.514052 5.024736 0.000000 3.974613 2.432478 4.634230 2.685422 3.459464 3.923492 2.180395 2.166495 3.444633 1.093447 5.029599 5.020249 2.506240 4.329717 0.000000 6.750430 7.062305 1.019085 6.204472 2.065530 2.591199 3.362537 4.763401 3.982986 4.523225 2.141603 2.380967 3.728391 4.706070 5.497967 0.000000 7.620872 7.068837 2.138394 6.671575 2.880985 4.217182 2.995960 5.294445 5.252845 4.335249 1.107973 4.653922 2.476914 6.261490 4.874005 2.873377 0.000000 8.437143 8.201697 2.101010 7.630003 3.399996 4.535309 4.033422 6.178703 5.811512 5.430614 1.101727 4.622601 3.725735 6.713126 6.128013 2.310403 1.787882 0.000000 7.597853 7.034159 2.135790 6.642917 2.863387 4.207593 2.959410 5.267186 5.236426 4.299162 1.107477 4.654422 2.429698 6.248907 4.832725 2.892482 1.794496 1.786519 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,7,9,10,5,8,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;;s1s2;s3;s5;s5;s4;s6s8;s7s8;s3;s6;s7;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 3.3386479 0.5621893 0.4826584 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= 3403 NPrTT= 17646 LenC2= 3180 LenP2D= 11427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.457010008080 -530.562914456470 -0.105904448390 -530.721065656758 -0.158151200288 -530.740399498186 -0.019333841428 -530.751922201155 -0.011522702968 -530.751317062682 0.000605138473 -530.753882259118 -0.002565196436 -530.755386886582 -0.001504627464 -530.755401207145 -0.000014320563 -530.755402624048 -0.000001416903 -530.755390999741 0.000011624306 -530.755391096644 -0.000000096903 -530.755391092381 0.000000004263 -530.755391107116 -0.000000014735 -530.755391187145 -0.000000080028 -530.755391188292 -0.000000001147 -530.755391188429 -0.000000000137 -530.755391188452 -0.000000000023 -530.755391188461 -0.000000000008 -530.755391188 19 5.283088935735e+02 -2.380131868047e+03 7.507429790248e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104821. IVT= 68692 IEndB= 68692 NGot= 2818572288 MDV= 2786491596 LenX= 2786491596 LenY= 2786475279 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= 8001 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= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33056506. 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= 8001 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= 5.73D-15 1.67D-09 XBig12= 1.04D+03 2.99D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 4.89D+02 7.07D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 1.27D+00 1.60D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 1.46D-03 7.26D-03. 42 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 4.06D-07 1.15D-04. 9 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 4.39D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.31D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 281 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.972 1.815 101.630 0.052 0.006 43.208 468.441 13.197 261.952 -0.081 0.119 62.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT423.300S 2017-04-14T22:09:07.000+02:00 -18.77550 -18.77544 -14.18790 -14.04889 -9.97962 -9.95592 -9.95540 -9.93059 -9.93035 -9.92717 -9.92501 -1.08285 -0.92687 -0.88813 -0.80076 -0.72918 -0.70261 -0.66830 -0.61684 -0.57561 -0.53968 -0.50974 -0.47702 -0.46201 -0.44589 -0.42737 -0.42115 -0.41827 -0.40006 -0.39858 -0.38141 -0.36852 -0.35301 -0.32337 -0.28812 -0.25226 -0.24246 -0.23584 -0.21571 -0.19967 -0.11500 -0.05711 -0.02451 0.03006 0.06718 0.07257 0.09040 0.09509 0.10870 0.12772 0.14528 0.14970 0.15335 0.16515 0.16731 0.19202 0.19477 0.21340 0.21520 0.24308 0.26451 0.27748 0.28619 0.29081 0.31547 0.32721 0.33291 0.33877 0.34215 0.35437 0.37458 0.38060 0.39441 0.39817 0.41148 0.41897 0.43695 0.45099 0.47036 0.50307 0.52593 0.53230 0.54911 0.57993 0.58934 0.60897 0.62604 0.63854 0.68028 0.69160 0.70385 0.71137 0.75155 0.80902 0.83418 0.84421 0.87859 0.90462 0.90868 0.95004 0.96191 1.00807 1.02748 1.02839 1.05473 1.11550 1.14626 1.18051 1.26801 1.31767 1.36696 1.44110 1.49407 1.55974 1.76280 22.24613 22.51587 22.53340 22.55262 22.60350 22.69436 22.75130 31.36617 31.49745 41.47100 41.57766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.235304 -0.234515 -0.402588 0.016626 0.473520 -0.377885 -0.328105 0.384016 -0.347168 -0.369307 -0.633324 0.225195 0.246396 0.283497 0.281888 0.307615 0.239883 0.229568 0.239992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.235304 -0.234515 -0.094973 0.016626 0.473520 -0.152690 -0.081709 0.384016 -0.063671 -0.087419 0.076119 0.00000 3.66666997e+00 3.60309133e-01 6.64454041e-03 1.90972226e+02 1.81541875e+00 1.01630420e+02 5.22736209e-02 6.46983252e-03 4.32080292e+01 -6.9672 -5.7947 -0.0006 0.0002 0.0005 6.3118 69.0116 82.4732 145.3121 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 68.9632 82.4483 145.3050 160.4847 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