Gaussian 09 GINC-KIMIK2023 CBGUSER 000029136 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,10,8,9,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s6;s5;s7;s8s9;s3;s1;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1011.inp" -scrdir="/scratch/" chk=000029136.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R21 R22 1 1 2 3 3 3 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 7 12 4 4 5 11 6 8 7 13 9 10 14 10 15 16 17 18 19 20 21 22 1.361 1.4268 1.2352 1.3738 1.4102 1.4826 1.395 1.395 1.3949 1.0874 1.3949 1.3948 1.086 1.3948 1.0846 1.0863 1.0953 1.0965 1.0959 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 7 4 4 5 2 3 3 6 5 5 7 1 1 6 5 5 10 7 7 10 8 8 9 3 3 3 17 17 18 1 1 1 20 20 21 1 3 3 3 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 12 12 12 12 12 12 12 5 11 11 3 6 8 8 7 13 13 6 9 9 10 14 14 10 15 15 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.0729 121.0422 122.7302 116.2276 115.5449 120.0121 119.9897 119.9982 119.9956 121.4967 118.5033 120.0165 119.9851 119.9983 120.0032 122.3331 117.6518 120.0059 123.8501 116.1439 119.9988 119.9642 120.0363 110.3402 111.4897 111.6552 109.6548 107.6058 105.9302 111.5609 111.5528 107.1631 112.2816 106.9665 106.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 D41 12 12 7 7 7 5 11 4 4 11 11 4 4 4 5 5 5 3 3 8 8 3 3 6 6 5 5 13 13 1 1 6 6 5 5 14 14 7 7 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 12 12 12 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 6 9 20 21 22 2 2 6 8 6 8 17 18 19 17 18 19 7 13 7 13 10 14 10 14 1 9 1 9 10 15 10 15 9 16 9 16 8 16 8 16 179.997 -0.0107 63.2232 -63.2469 179.9944 -179.9936 0.0575 -29.9513 150.0593 150.0007 -29.9886 -96.8471 141.048 22.7741 83.2017 -38.9031 -157.177 -179.9935 -0.7713 -0.0041 179.2181 179.9943 -1.2907 0.0049 178.7199 179.9916 -0.0008 0.7463 -179.2461 -179.9874 0.0856 0.0049 -179.922 -0.0008 179.7088 -178.775 0.9345 -0.0042 -179.7135 179.9282 0.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3978 LenP2D= 13987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.45D-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 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00730 0.01087 0.01316 0.01984 0.02109 0.02140 0.02155 0.02156 0.02157 0.02159 0.02161 0.02163 0.02182 0.03805 0.07253 0.07606 0.10038 0.10710 0.14524 0.15662 0.15848 0.16000 0.16006 0.16013 0.16030 0.16120 0.16217 0.16353 0.20202 0.22114 0.23198 0.23940 0.25195 0.25906 0.28683 0.30303 0.31469 0.33661 0.34130 0.34196 0.34209 0.34226 0.34519 0.35139 0.35232 0.35308 0.35629 0.36449 0.39539 0.42463 0.43163 0.44787 0.46197 0.46376 0.47068 0.51691 0.54843 0.55940 0.88192 RFO step: Lambda=-3.61831819D-08. 1 2 0.00080063 0.00000042 0.00000035 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 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 2.64906 2.76818 2.42037 2.66259 2.70804 2.78233 2.67502 2.68822 2.66876 2.06104 2.68297 2.66242 2.06463 2.66643 2.06583 2.07017 2.08612 2.08586 2.08354 2.09277 2.09277 2.07808 2.05433 2.02896 2.11587 2.13836 2.00255 2.10137 2.08552 2.09629 2.08619 2.11455 2.08244 2.00068 2.16933 2.11317 2.08172 2.11434 2.08712 2.06773 2.12084 2.09461 2.12126 2.07975 2.08218 1.93402 1.93242 1.86203 1.91250 1.91023 1.91192 1.94379 1.94385 1.83295 1.91387 1.91393 1.91386 -3.14108 -0.00029 1.06888 -1.07360 3.13926 3.13986 0.00006 -0.01435 3.12870 3.12542 -0.01472 -2.06757 2.08970 0.01049 1.07594 -1.04998 -3.12919 -3.13972 0.00095 0.00041 3.14108 3.13944 -0.00235 -0.00070 3.14069 3.14083 0.00001 0.00015 -3.14068 -3.14088 0.00076 -0.00013 3.14151 0.00058 -3.14145 -3.14081 0.00034 -0.00017 -3.14133 3.14138 0.00022 0.00003 0.00005 -0.00001 -0.00010 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00014 -0.00022 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00004 0.00002 -0.00005 0.00015 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00005 0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00005 0.00010 -0.00001 -0.00002 0.00011 0.00016 -0.00014 -0.00024 -0.00018 0.00026 0.00011 0.00051 0.00055 0.00066 0.00070 0.00045 0.00042 0.00041 0.00029 0.00026 0.00025 0.00007 0.00005 0.00002 0.00000 -0.00005 -0.00017 0.00000 -0.00012 0.00003 -0.00002 0.00005 0.00000 -0.00006 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00010 0.00010 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00007 0.00000 -0.00021 0.00000 0.00008 -0.00004 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00010 0.00010 0.00000 -0.00009 -0.00017 0.00016 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 -0.00005 0.00004 0.00003 0.00000 0.00001 0.00021 0.00024 -0.00013 -0.00011 -0.00012 0.00011 0.00029 0.00088 0.00065 0.00070 0.00047 0.00018 0.00017 0.00015 0.00037 0.00037 0.00034 -0.00009 -0.00011 0.00014 0.00012 0.00011 0.00010 -0.00012 -0.00013 -0.00002 -0.00004 0.00000 -0.00002 -0.00010 0.00000 -0.00008 0.00003 0.00000 0.00004 0.00001 0.00005 0.00010 0.00006 0.00000 -0.00004 0.00005 0.00011 0.00014 -0.00043 0.00002 0.00005 -0.00005 -0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 0.00001 -0.00003 -0.00006 0.00012 -0.00005 0.00007 -0.00013 0.00012 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00008 0.00000 -0.00004 -0.00006 0.00000 0.00012 -0.00001 -0.00001 0.00032 0.00040 -0.00027 -0.00035 -0.00031 0.00037 0.00040 0.00139 0.00121 0.00136 0.00117 0.00062 0.00059 0.00056 0.00066 0.00063 0.00059 -0.00002 -0.00006 0.00016 0.00012 0.00006 -0.00007 -0.00012 -0.00025 0.00002 -0.00006 0.00005 -0.00002 -0.00016 -0.00003 -0.00008 0.00005 -0.00002 0.00002 0.00011 0.00015 0.00012 0.00008 -0.00001 -0.00005 2.64911 2.76829 2.42051 2.66216 2.70806 2.78238 2.67496 2.68821 2.66876 2.06106 2.68292 2.66240 2.06463 2.66647 2.06582 2.07016 2.08613 2.08585 2.08352 2.09274 2.09274 2.07809 2.05430 2.02890 2.11598 2.13830 2.00262 2.10124 2.08565 2.09629 2.08620 2.11456 2.08243 2.00067 2.16935 2.11317 2.08173 2.11436 2.08710 2.06774 2.12088 2.09456 2.12124 2.07975 2.08219 1.93404 1.93246 1.86206 1.91250 1.91016 1.91192 1.94374 1.94379 1.83295 1.91399 1.91392 1.91385 -3.14076 0.00012 1.06861 -1.07395 3.13895 3.14022 0.00046 -0.01296 3.12990 3.12677 -0.01355 -2.06695 2.09029 0.01105 1.07659 -1.04936 -3.12860 -3.13974 0.00089 0.00057 3.14121 3.13950 -0.00242 -0.00082 3.14044 3.14085 -0.00005 0.00020 -3.14070 -3.14104 0.00073 -0.00021 3.14156 0.00056 -3.14143 -3.14070 0.00049 -0.00005 -3.14125 3.14137 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000014 0.003340 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.480747e-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 R21 R22 1 1 2 3 3 3 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 7 12 4 4 5 11 6 8 7 13 9 10 14 10 15 16 17 18 19 20 21 22 1.4018 1.4649 1.2808 1.409 1.433 1.4723 1.4156 1.4225 1.4122 1.0907 1.4198 1.4089 1.0926 1.411 1.0932 1.0955 1.1039 1.1038 1.1026 1.1074 1.1074 1.0997 -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 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 A35 7 4 4 5 2 3 3 6 5 5 7 1 1 6 5 5 10 7 7 10 8 8 9 3 3 3 17 17 18 1 1 1 20 20 21 1 3 3 3 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 12 12 12 12 12 12 12 5 11 11 3 6 8 8 7 13 13 6 9 9 10 14 14 10 15 15 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.7045 116.2507 121.2303 122.5189 114.7377 120.3997 119.4918 120.1085 119.5301 121.1547 119.3152 114.6306 124.2937 121.0757 119.274 121.1426 119.5834 118.4725 121.515 120.0125 121.5392 119.1607 119.3 110.8115 110.7197 106.6862 109.5782 109.4483 109.5451 111.3708 111.3744 105.0203 109.6566 109.6598 109.6562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D39 D40 12 12 7 7 7 5 11 4 4 11 11 4 4 4 5 5 5 3 3 8 8 3 3 6 6 5 5 13 13 1 1 6 6 5 5 14 14 7 7 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 12 12 12 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 6 9 20 21 22 2 2 6 8 6 8 17 18 19 17 18 19 7 13 7 13 10 14 10 14 1 9 1 9 10 15 10 15 9 16 9 16 8 16 8 -179.9708 -0.0164 61.2424 -61.5127 179.8661 179.9005 0.0036 -0.8222 179.2612 179.0732 -0.8435 -118.4631 119.7308 0.601 61.6466 -60.1595 -179.2893 -179.8927 0.0546 0.0235 179.9707 179.8767 -0.1347 -0.0401 179.9484 179.9566 0.0006 0.0083 -179.9477 -179.9591 0.0436 -0.0075 179.9951 0.0335 -179.9916 -179.9553 0.0197 -0.0097 -179.9847 179.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:11,12,10,8,9,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s6;s5;s7;s8s9;s3;s1;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.317951 0.000000 4.816522 2.208322 0.000000 5.113558 1.235236 1.373807 0.000000 3.658753 3.511623 1.410238 2.423680 0.000000 2.386989 4.090701 2.429544 2.883207 1.394973 0.000000 1.361019 5.474244 3.705209 4.256312 2.416081 1.394939 0.000000 4.150815 4.600369 2.429267 3.638599 1.394971 2.416140 2.789796 0.000000 2.386600 6.228751 4.199997 5.047764 2.789760 2.416074 1.394926 2.415888 0.000000 3.658439 5.864803 3.704975 4.800206 2.416069 2.789896 2.416066 1.394820 1.394823 0.000000 6.031224 2.711342 1.482618 2.507601 2.456618 3.694028 4.826864 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-0.05458 0.02913 -0.07769 0.08908 0.01499 0.20250 -0.20808 -0.79473 -0.34223 -1.39766 -0.13743 -0.54590 -0.33888 0.26262 0.04364 0.04363 0.63154 0.80034 1.88662 0.23747 0.31267 -0.64475 0.10720 0.16852 0.13405 -0.11600 0.02128 0.25207 0.12867 -0.14749 0.09947 -0.02800 0.41688 -0.00804 -0.18245 0.01426 0.00047 -0.02146 0.02708 -0.02051 -0.01414 -0.00519 -0.00286 -0.00542 0.05046 -0.00015 0.00000 -0.00001 -0.00001 0.00002 -0.00009 -0.00034 -0.00001 -0.00016 -0.00004 -0.00010 -0.00003 0.00018 0.01730 -0.00071 -0.01357 -0.04865 0.00630 -0.04612 0.09282 0.03534 -0.01718 0.06895 0.00691 -0.05420 0.01156 0.06023 -0.03132 0.01096 0.08568 -0.00617 0.18325 -0.10523 -0.02702 -0.01234 0.06050 0.07310 -0.00115 0.00064 -0.12203 0.00408 0.00179 0.00076 -0.00114 0.00125 -0.00041 0.00117 -0.00039 -0.01130 0.00282 -0.03270 0.00217 -0.02311 0.00074 -0.05502 0.05329 0.12670 -0.06202 0.00117 -0.00059 0.00680 0.00767 0.00029 0.00214 -0.00111 -0.01028 -0.03851 0.01649 0.01514 -0.01864 -0.08874 -0.03218 0.08619 0.04266 0.02413 0.00133 -0.04913 -0.01784 0.01352 -0.00991 0.04247 0.06628 -0.03958 0.06062 -0.00252 -0.11053 0.03840 -0.00775 0.04830 0.01778 -0.02560 -0.06198 -0.02284 -0.05821 0.03812 0.04854 0.05656 -0.00436 -0.01047 -0.00459 0.09940 0.04683 -0.07071 0.01330 0.25229 0.00368 0.09227 -0.08674 0.04745 0.02629 0.11790 0.13899 0.48519 -0.04486 0.22407 0.18730 -0.70462 0.49381 0.51793 -0.47085 0.15567 0.54552 0.09272 -0.52522 -0.09431 0.08839 -0.01383 0.25663 0.00758 0.01986 -0.00037 -0.00293 0.00020 -0.00075 0.00481 0.00192 0.00030 0.00030 -0.00032 0.01156 0.00035 0.00002 0.00010 0.00010 0.00050 0.00096 0.00220 0.00011 0.00192 0.00040 0.00052 -0.00046 -0.00211 -0.00956 -0.00359 -0.00706 0.00545 -0.00161 0.00228 0.00747 0.00239 -0.02145 0.02990 -0.02423 -0.00433 0.00550 0.00681 -0.01027 0.00463 0.03844 -0.01567 0.13090 -0.08427 -0.02334 -0.01589 0.01845 0.09162 -0.02162 0.00057 -0.11221 0.00384 0.00514 0.00084 -0.00380 0.00234 0.00428 0.00603 -0.03865 -0.11748 -0.08698 -0.44245 -0.12036 -0.31610 0.10928 -0.54372 0.35488 1.49861 -0.77329 0.01611 0.06245 0.09837 0.32890 -0.30445 -0.02313 -0.13359 -0.25850 0.19127 0.59666 0.38092 -0.18807 -0.63890 -0.47307 0.86462 0.43896 0.49366 -0.14670 -0.80350 -0.44179 -0.45814 0.23172 0.69293 0.00236 -0.10125 0.29215 0.25293 -1.34215 0.54694 -0.43876 0.63925 0.34892 -0.43335 -0.14704 -0.23254 -0.87352 0.22909 0.32778 0.61083 -0.46636 0.08250 0.07896 0.73768 0.13956 0.25084 0.02779 -1.66723 0.11135 -0.63503 -0.32190 0.12714 -0.33532 0.14131 0.11150 -1.18666 0.19880 -0.05387 -0.46875 1.75640 -1.25495 -0.47103 0.69238 -0.18189 -1.48227 -0.26354 1.29963 -0.02808 0.03766 0.08431 -0.53179 -0.06290 -0.11500 -0.00926 0.02870 0.00222 0.02988 -0.03468 -0.06039 -0.00334 -0.00392 -0.00109 -0.02231 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13221 0.85947 0.93960 0.88119 0.98251 1.18339 1.30764 0.11976 0.36599 0.46668 1.13263 0.85898 0.98391 0.91316 0.96460 1.31285 1.05884 0.18870 0.45101 0.38382 1.15933 0.83074 0.84212 0.72051 0.98406 0.95307 1.10619 0.11782 0.09501 0.36701 1.16035 0.82969 0.95309 0.84231 0.97641 0.92905 0.82922 0.02935 0.18130 0.22119 1.17432 0.81408 0.76824 0.26261 0.82431 0.95711 0.82681 -0.11700 -0.21192 0.18871 1.17424 0.81405 0.74494 0.55366 0.90582 0.95128 0.81149 0.14285 0.19555 0.23037 1.17439 0.81399 0.77922 0.25192 0.89315 0.86173 0.81519 -0.14153 -0.03105 0.18945 1.17427 0.81411 0.74770 0.51999 0.93773 0.91729 0.80606 0.09629 0.10025 0.25506 1.17426 0.81412 0.74779 0.51458 0.94769 0.90948 0.81011 0.14640 0.05358 0.28068 1.17437 0.81406 0.75299 0.53919 0.92434 0.94243 0.75670 -0.02381 0.13304 0.23349 1.17418 0.81440 0.73170 0.71139 0.92110 0.85852 0.93299 0.18709 0.16397 0.20020 1.17427 0.81430 0.74877 0.67982 0.72184 0.97284 0.97356 0.06975 0.22520 0.18155 0.50913 0.20256 0.51967 0.23290 0.51971 0.22509 0.52030 0.24820 0.51246 0.24079 0.51050 0.23750 0.50576 0.21336 0.51653 0.25980 0.51642 0.25845 0.51604 0.23044 -3.8261 -4.1282 0.9911 5.7152 -63.8689 -70.3052 -71.8033 -9.8324 4.0019 1.3979 4.7902 -1.6461 -3.1441 -9.8324 4.0019 1.3979 -100.4018 -11.3202 -1.5165 -5.1715 -29.5787 9.1534 8.3040 4.6125 -1.0027 1.7643 -2361.5303 -645.7583 -116.5257 -151.0144 25.0031 19.2944 15.2515 -10.8406 -4.7652 -540.2680 -421.6182 -138.1367 8.9957 6.1662 6.1834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,12,10,8,9,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s6;s5;s7;s8s9;s3;s1;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.192906 0.000000 4.839603 2.266284 0.000000 4.936552 1.280804 1.408984 0.000000 3.679452 3.556028 1.433034 2.413491 0.000000 2.368481 4.052937 2.471921 2.772928 1.415557 0.000000 1.401820 5.465094 3.758007 4.185164 2.443133 1.412248 0.000000 4.223678 4.731572 2.466654 3.722599 1.422546 2.459214 2.825232 0.000000 2.494713 6.305915 4.275822 5.066233 2.842833 2.465783 1.419766 2.460830 0.000000 3.749699 5.976739 3.750649 4.856264 2.443088 2.821577 2.432448 1.408892 1.411016 0.000000 6.188840 2.710025 1.472344 2.510818 2.547524 3.835597 4.990597 2.924910 5.210615 4.333767 0.000000 1.464860 7.642182 6.167526 6.377172 4.894866 3.714353 2.453625 5.133236 2.885461 4.294848 7.441457 0.000000 2.551046 3.658947 2.721845 2.432328 2.188786 1.090654 2.166160 3.455027 3.445776 3.912076 4.191461 4.013398 0.000000 5.316182 4.894448 2.711105 4.106321 2.196563 3.455666 3.917666 1.092554 3.442477 2.167606 2.570757 6.200664 4.370430 0.000000 2.790216 7.384388 5.368894 6.134691 3.935954 3.461990 2.198500 3.445739 1.093190 2.174654 6.273825 2.586673 4.354548 4.334930 0.000000 4.653019 6.890324 4.629104 5.833249 3.433603 3.917060 3.426394 2.165449 2.168867 1.095488 4.962204 4.956844 5.007562 2.482072 2.493946 0.000000 6.480438 3.457969 2.131060 3.230469 2.878102 4.207380 5.225207 2.925895 5.269571 4.269463 1.103929 7.651875 4.683469 2.381307 6.285645 4.763735 0.000000 6.458933 3.470446 2.129813 3.236788 2.866772 4.190868 5.205543 2.916227 5.250617 4.254804 1.103792 7.628822 4.667629 2.381912 6.265661 4.751260 1.803786 0.000000 6.913845 2.171206 2.077417 2.523861 3.417262 4.547998 5.821245 3.996715 6.195568 5.402370 1.102561 8.242934 4.675640 3.669332 7.275221 6.061527 1.801337 1.802301 0.000000 2.134143 8.047556 6.448974 6.781507 5.128892 4.088002 2.779110 5.187997 2.871672 4.222151 7.639629 1.107448 4.514600 6.208988 2.380149 4.751865 7.900110 7.667724 8.491200 0.000000 2.134185 8.046683 6.451861 6.779089 5.131496 4.089567 2.781070 5.191549 2.875635 4.226413 7.647779 1.107446 4.515331 6.212579 2.384700 4.756528 7.699746 7.886625 8.500620 1.810520 0.000000 2.046958 8.127502 6.884786 6.901058 5.711611 4.414906 3.327511 6.109556 3.957372 5.359427 8.233184 1.099670 4.472048 7.192228 3.680510 6.052524 8.495448 8.471282 8.957009 1.804205 1.804163 0.000000 1.8826454 0.5159812 0.4071397 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3967 LenP2D= 13911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.05D-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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.748296015485 -569.607043597697 0.141252417788 -569.809854388078 -0.202810790380 -569.715759775911 0.094094612166 -569.967632990966 -0.251873215055 -569.978567775025 -0.010934784059 -569.981416316977 -0.002848541952 -569.981657184842 -0.000240867865 -569.981670939783 -0.000013754941 -569.981671771719 -0.000000831936 -569.981653176628 0.000018595091 -569.981653134643 0.000000041985 -569.981653235153 -0.000000100510 -569.981653288529 -0.000000053376 -569.981653318990 -0.000000030461 -569.981653319549 -0.000000000559 -569.981653319579 -0.000000000030 -569.981653319586 -0.000000000007 -569.981653320 18 5.681163419700e+02 -2.680497148133e+03 8.676041026226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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. -1.50530145e+00 -1.62414752e+00 3.89921369e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005118727 0.033300048 0.005190235 0.057205821 0.006888657 0.005849791 0.012899676 -0.029279202 0.018171495 -0.055770757 0.011750441 -0.011628731 -0.002257776 0.014065698 -0.003796571 -0.000510100 0.021531915 0.002523872 -0.001320330 -0.015360347 -0.003489765 0.002679127 -0.022538607 -0.003466427 -0.008216082 -0.023909332 -0.003713856 0.002676613 -0.000420460 0.000809437 0.009112848 0.001015893 0.002237831 -0.018167254 0.009796158 0.000883937 0.003076581 0.003181431 0.000157300 0.005859515 -0.001476133 -0.000215173 -0.006076016 0.003307687 0.000487539 -0.001425851 -0.005371484 -0.000838955 0.002314958 -0.004983912 -0.003622111 -0.007019861 -0.000700470 -0.000447552 0.003040469 0.008544922 -0.003766204 -0.002279841 -0.008444017 0.002732537 -0.002010852 -0.007249773 -0.004971738 0.001070386 0.006350889 0.000913108 0.057205821 0.013722597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -569.997018304113 -569.997030512185 -0.000012208072 -569.997029656644 0.000000855541 -569.997030594174 -0.000000937530 -569.997030990845 -0.000000396671 -569.997031077274 -0.000000086430 -569.997031078771 -0.000000001497 -569.997031078831 -0.000000000060 -569.997031078850 -0.000000000019 -569.997031079 9 5.673782021360e+02 -2.660012379699e+03 8.579097660091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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 -18.798023 -18.784499 -14.111555 -14.079301 -9.974406 -9.966032 -9.955983 -9.940127 -9.920961 -9.915286 -9.914466 -9.908131 -1.045486 -0.974484 -0.891589 -0.782987 -0.703863 -0.695532 -0.685880 -0.638383 -0.602166 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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 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 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13233 0.85935 0.94578 0.90273 0.97837 1.14095 1.30948 0.15725 0.36285 0.47822 1.13272 0.85891 0.98785 0.92934 0.95862 1.33685 1.00440 0.21363 0.47144 0.37768 1.15938 0.83074 0.84250 0.73766 0.97492 0.92092 1.12121 0.11984 0.04215 0.41366 1.16051 0.82957 0.96185 0.86533 0.98991 0.91185 0.77929 0.04219 0.16141 0.23808 1.17440 0.81411 0.76761 0.30617 0.80955 0.94897 0.81352 -0.10439 -0.18506 0.20711 1.17426 0.81407 0.74416 0.57696 0.89391 0.95305 0.80318 0.11439 0.18785 0.23070 1.17448 0.81399 0.77720 0.31459 0.87959 0.84412 0.80196 -0.12238 -0.05969 0.20244 1.17431 0.81416 0.74656 0.53774 0.92863 0.90429 0.80544 0.08974 0.09588 0.27258 1.17431 0.81417 0.74657 0.53046 0.93859 0.89379 0.80742 0.14638 0.03916 0.28407 1.17441 0.81410 0.75343 0.54432 0.91356 0.93844 0.75262 -0.03470 0.11734 0.23753 1.17418 0.81442 0.73175 0.71955 0.88507 0.87040 0.95484 0.16866 0.15633 0.20045 1.17435 0.81432 0.74837 0.68753 0.69629 0.97568 0.96316 0.06359 0.22742 0.18545 0.50553 0.19153 0.51666 0.23850 0.51513 0.23915 0.51579 0.25970 0.50807 0.24588 0.50808 0.24575 0.49972 0.22194 0.51169 0.26711 0.51167 0.26698 0.51273 0.23872 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.267315 -0.271428 -0.162982 0.060012 0.448012 -0.492527 0.373703 -0.369323 -0.374917 -0.211041 -0.675660 -0.536175 0.302938 0.244843 0.245715 0.224514 0.246049 0.246164 0.278337 0.221199 0.221341 0.248541 0.00000 -1.33953655e+00 -1.67756423e+00 -1.66012569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4048 -4.2639 -0.4220 5.4728 -60.8300 -70.7448 -72.8538 -11.1503 -0.1426 -1.0911 7.3128 -2.6019 -4.7109 -11.1503 -0.1426 -1.0911 -85.0462 -11.9890 -23.2340 -8.1771 -27.6477 -15.3734 9.0993 6.5002 -10.4401 -4.5499 -2317.2287 -720.6637 -103.7065 -156.0353 -85.8362 9.1208 -15.2688 -74.2505 -15.5051 -556.2594 -433.9347 -151.6585 -21.2142 -28.1061 7.0146 0 -569.9970311 9.713E-9 2.583E-5 5.4369214,-1.93445,-3.5024714,-8.2899612,-0.105994,-0.8111953 C01 [X(C8H10N2O2)] -1.3395366 -1.6775642 -0.1660126 @ 0.000033791 0.000042646 -0.000007518 -0.000011575 0.000008370 -0.000017941 0.000019705 0.000132796 -0.000005868 -0.000021086 -0.000097116 0.000007385 0.000019121 -0.000021764 0.000012916 0.000013373 -0.000016863 -0.000012367 0.000001965 -0.000042407 0.000002316 -0.000008131 0.000016453 0.000010644 -0.000014577 0.000033369 0.000005046 0.000010769 -0.000018774 -0.000000427 -0.000006336 0.000001053 0.000009134 -0.000063733 -0.000042013 -0.000001542 -0.000002998 0.000010670 -0.000003546 0.000000362 -0.000007478 -0.000001986 0.000001857 -0.000013388 0.000003358 0.000005653 -0.000002156 0.000007944 0.000009353 0.000001392 -0.000004488 -0.000000248 -0.000000364 -0.000001344 0.000001065 0.000001731 -0.000003039 0.000008419 0.000007158 0.000000847 0.000008193 0.000003894 0.000001097 -0.000004943 0.000002791 -0.000000622 156.09779999999995 AuxInfo=1/0/N:11,12,10,8,9,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s6;s5;s7;s8s9;s3;s1;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000029136 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,10,8,9,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s6;s5;s7;s8s9;s3;s1;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1651.inp" -scrdir="/scratch/" chk=000029136-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 000029136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000034 0.038707 0.011244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.430238e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.7274026113 140 328 140 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 22 22 22 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,10,8,9,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s6;s5;s7;s8s9;s3;s1;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.192906 0.000000 4.839603 2.266284 0.000000 4.936553 1.280804 1.408983 0.000000 3.679452 3.556028 1.433035 2.413491 0.000000 2.368481 4.052937 2.471921 2.772928 1.415557 0.000000 1.401820 5.465094 3.758007 4.185165 2.443133 1.412248 0.000000 4.223677 4.731572 2.466654 3.722599 1.422545 2.459214 2.825231 0.000000 2.494713 6.305915 4.275822 5.066233 2.842833 2.465783 1.419766 2.460830 0.000000 3.749698 5.976740 3.750650 4.856264 2.443088 2.821577 2.432448 1.408892 1.411016 0.000000 6.188840 2.710025 1.472344 2.510818 2.547524 3.835597 4.990597 2.924910 5.210615 4.333767 0.000000 1.464860 7.642182 6.167526 6.377172 4.894865 3.714353 2.453626 5.133236 2.885461 4.294848 7.441457 0.000000 2.551046 3.658947 2.721845 2.432329 2.188786 1.090653 2.166160 3.455026 3.445776 3.912076 4.191461 4.013398 0.000000 5.316182 4.894448 2.711105 4.106320 2.196563 3.455666 3.917666 1.092555 3.442478 2.167607 2.570757 6.200664 4.370430 0.000000 2.790216 7.384388 5.368893 6.134691 3.935953 3.461989 2.198500 3.445738 1.093189 2.174653 6.273824 2.586673 4.354548 4.334930 0.000000 4.653019 6.890324 4.629104 5.833248 3.433602 3.917060 3.426393 2.165449 2.168868 1.095487 4.962204 4.956845 5.007562 2.482073 2.493946 0.000000 6.480438 3.457969 2.131060 3.230468 2.878102 4.207380 5.225207 2.925895 5.269570 4.269463 1.103929 7.651875 4.683468 2.381306 6.285645 4.763735 0.000000 6.458933 3.470447 2.129814 3.236788 2.866772 4.190868 5.205542 2.916227 5.250617 4.254804 1.103793 7.628822 4.667629 2.381911 6.265660 4.751259 1.803786 0.000000 6.913845 2.171206 2.077417 2.523860 3.417262 4.547998 5.821244 3.996715 6.195569 5.402370 1.102561 8.242934 4.675640 3.669332 7.275220 6.061527 1.801337 1.802302 0.000000 2.134143 8.047557 6.448974 6.781508 5.128892 4.088003 2.779110 5.187997 2.871672 4.222150 7.639629 1.107449 4.514600 6.208989 2.380150 4.751865 7.900110 7.667724 8.491201 0.000000 2.134185 8.046683 6.451861 6.779089 5.131495 4.089567 2.781069 5.191548 2.875634 4.226412 7.647778 1.107446 4.515330 6.212579 2.384700 4.756528 7.699746 7.886625 8.500620 1.810520 0.000000 2.046958 8.127503 6.884786 6.901059 5.711612 4.414907 3.327511 6.109556 3.957372 5.359427 8.233184 1.099670 4.472048 7.192228 3.680511 6.052525 8.495448 8.471282 8.957010 1.804205 1.804163 0.000000 C8H10N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,10,8,9,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s1s6;s5;s7;s8s9;s3;s1;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8826456 0.5159812 0.4071397 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= 4278 NPrTT= 22018 LenC2= 3967 LenP2D= 13911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.05D-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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.758871350333 -569.513594476876 0.245276873457 -569.744387557725 -0.230793080849 -569.745617833607 -0.001230275881 -569.967449258727 -0.221831425120 -569.992138355318 -0.024689096591 -569.996368292230 -0.004229936912 -569.996975407295 -0.000607115065 -569.997054395443 -0.000078988148 -569.997060828300 -0.000006432856 -569.997063335254 -0.000002506954 -569.997061819766 0.000001515488 -569.997063540469 -0.000001720703 -569.997063569182 -0.000000028713 -569.997063612012 -0.000000042830 -569.997063614414 -0.000000002402 -569.997063614613 -0.000000000200 -569.997063614637 -0.000000000024 -569.997063614640 -0.000000000002 -569.997063615 19 5.673779557429e+02 -2.660011880109e+03 8.579094581401e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 4.79D+02 1.31D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 2.53D+02 3.42D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 1.03D+00 1.57D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 3.85D-04 2.36D-03. 49 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 7.47D-08 4.44D-05. 8 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 7.84D-12 3.93D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 8.37D-16 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.779 10.247 123.254 0.015 -0.013 53.166 335.418 63.685 292.394 0.201 0.017 80.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT716S Wed May 3 10:44:20 2017 -18.79802 -18.78450 -14.11155 -14.07930 -9.97442 -9.96604 -9.95598 -9.94013 -9.92098 -9.91530 -9.91448 -9.90815 -1.04549 -0.97448 -0.89159 -0.78300 -0.70387 -0.69554 -0.68588 -0.63838 -0.60217 -0.55096 -0.52284 -0.49305 -0.45743 -0.44720 -0.44562 -0.43718 -0.42520 -0.41798 -0.39158 -0.37978 -0.37179 -0.36530 -0.34893 -0.34354 -0.33728 -0.32426 -0.29942 -0.28636 -0.26798 -0.20903 -0.20176 -0.19193 -0.10519 -0.04183 -0.02506 0.03800 0.06729 0.08625 0.08751 0.09619 0.09914 0.10417 0.12561 0.14716 0.15337 0.16314 0.16371 0.16480 0.16967 0.19323 0.20292 0.21545 0.22118 0.22435 0.22665 0.23014 0.26686 0.28150 0.28454 0.29473 0.29841 0.32416 0.32736 0.33059 0.35396 0.35952 0.38199 0.38355 0.39489 0.40197 0.40758 0.40836 0.41781 0.42246 0.46300 0.46930 0.48458 0.50479 0.52430 0.55840 0.57183 0.60038 0.61195 0.63082 0.63207 0.64679 0.67440 0.70646 0.71670 0.74660 0.77988 0.78367 0.84985 0.87451 0.89931 0.92884 0.93561 0.95123 0.99045 1.03422 1.03811 1.05367 1.05738 1.05985 1.09397 1.11239 1.14265 1.15717 1.20004 1.24450 1.30589 1.32751 1.46217 1.49209 1.65282 1.78614 22.25794 22.50722 22.53368 22.53889 22.55764 22.63008 22.69653 22.76645 31.32067 31.49314 41.49621 41.55419 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 22 O O N N C C C C C C C C H H H H H H H H H H -0.267304 -0.271426 -0.163002 0.060039 0.447988 -0.492441 0.373674 -0.369400 -0.374989 -0.211028 -0.675635 -0.536177 0.302954 0.244848 0.245754 0.224536 0.246044 0.246164 0.278322 0.221202 0.221338 0.248541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.267304 -0.271426 -0.163002 0.060039 0.447988 -0.189488 0.373674 -0.124552 -0.129235 0.013508 0.094894 0.154904 0.00000 1.28455691e+00 1.72795982e+00 1.26041406e-02 1.72779280e+02 1.02471765e+01 1.23254350e+02 1.48505258e-02 -1.33974090e-02 5.31661579e+01 -6.3589 -0.0007 -0.0007 -0.0003 9.7747 11.6736 24.8312 79.2253 132.9247 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 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|A|A|A 24.5349 79.2190 132.9206 144.0703 180.3352 204.5959 255.3557 257.6448 275.3923 332.8911 369.7189 374.5668 408.7566 456.9056 489.6399 552.7313 612.1065 656.2742 685.5587 767.7075 772.5310 816.4637 857.8515 884.1442 905.7504 959.6933 978.4246 1003.6592 1059.0480 1095.4218 1103.4390 1112.4019 1151.4304 1171.8431 1178.4907 1213.8306 1284.8568 1312.1329 1355.8735 1399.5056 1411.2461 1434.7008 1457.2143 1467.1860 1471.1851 1475.9440 1481.2843 1487.6025 1585.5489 1618.3607 2960.6782 2989.8491 3049.0961 3084.5357 3101.3226 3126.9409 3139.4623 3169.5550 3179.6140 3203.9041 3.7584 3.3386 4.5107 5.8903 1.2547 1.3101 3.7464 2.2015 3.7465 3.4897 5.1929 5.5158 6.1909 3.0963 5.1705 4.5777 4.9535 6.3757 1.8881 5.2245 1.5628 6.4433 1.4363 3.7398 1.5225 1.3130 6.0148 6.8772 1.9908 1.7220 1.3185 1.2583 1.5096 1.6883 1.3297 2.1932 1.7589 2.4850 6.2599 7.1754 1.3102 1.2314 2.2872 1.0502 1.0618 1.3514 2.0623 1.0485 6.4394 6.8206 1.0330 1.0320 1.1040 1.1026 1.0997 1.0993 1.0874 1.0915 1.0971 1.0921 0.0013 0.0123 0.0470 0.0720 0.0240 0.0323 0.1439 0.0861 0.1674 0.2278 0.4182 0.4559 0.6094 0.3808 0.7304 0.8240 1.0935 1.6179 0.5228 1.8142 0.5495 2.5306 0.6228 1.7224 0.7359 0.7125 3.3926 4.0817 1.3155 1.2175 0.9459 0.9174 1.1792 1.3660 1.0881 1.9039 1.7108 2.5208 6.7804 8.2803 1.5375 1.4933 2.8615 1.3320 1.3540 1.7345 2.6661 1.3671 9.5380 10.5250 5.3352 5.4355 6.0475 6.1809 6.2319 6.3327 6.3147 6.4605 6.5351 6.6052 3.4448 6.3474 0.6934 2.8953 0.2412 0.5022 9.6990 0.7611 0.1677 0.0618 2.3244 0.8123 0.6290 5.1525 2.1583 11.1212 0.0095 0.2769 32.8245 22.7046 55.8664 61.6613 0.3647 129.4352 37.5051 0.2886 13.5254 138.2136 46.4801 5.9757 0.0069 0.2179 9.7312 18.5387 53.7555 102.8672 86.8073 5.0913 205.0148 1.2322 27.9550 22.0753 20.6983 13.6148 39.7247 31.0834 111.4828 22.4989 43.6878 148.3968 66.4678 22.5501 48.9381 18.5063 2.7619 22.7378 9.6124 14.1570 7.9680 2.5085 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 0.12 0.00 0.00 0.24 0.21 -0.04 -0.35 -0.22 0.05 -0.35 -0.01 0.00 -0.52 0.00 -0.08 -0.02 0.00 0.08 -0.02 0.00 0.00 -0.15 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.18 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.29 0.00 0.00 0.24 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.09 0.04 -0.06 -0.12 -0.05 0.06 -0.12 0.00 0.00 -0.11 0.28 0.08 -0.43 -0.28 -0.08 -0.43 0.00 0.00 -0.36 0.00 0.00 0.14 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 0.23 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.20 0.00 0.00 -0.25 0.00 0.00 0.45 0.00 0.00 0.17 -0.18 0.06 0.13 0.19 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