Gaussian 09 GINC-KIMIK2024 CBGUSER 000102467 EM64L-G09RevD.01 26-Jul-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 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,8,5,9,7,10,4,3,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s8;s1s2s7;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s3;s3;s4;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30361.inp" -scrdir="/scratch/" chk=000102467.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 000102467 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 10 11 10 7 21 22 9 23 24 6 7 12 13 8 14 15 10 16 9 17 18 19 20 25 26 27 1.3674 1.4312 1.2242 1.4622 1.0193 1.0193 1.4578 1.0191 1.0191 1.5356 1.536 1.0974 1.0982 1.5329 1.0961 1.096 1.5194 1.0966 1.5298 1.0976 1.0978 1.0952 1.0958 1.0941 1.0942 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 7 7 21 9 9 23 6 6 6 7 7 12 5 5 5 8 8 14 3 3 3 5 5 10 6 6 6 9 9 17 4 4 4 8 8 19 1 1 2 1 1 1 25 25 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 21 22 22 23 24 24 7 12 13 12 13 13 8 14 15 14 15 15 5 10 16 10 16 16 9 17 18 17 18 18 8 19 20 19 20 20 2 7 7 25 26 27 26 27 27 115.5741 109.6414 109.5826 106.1904 109.6515 109.4 106.3101 114.487 108.7984 108.9292 109.5327 108.6287 106.1349 111.0091 110.1308 110.1577 109.294 108.8694 107.2936 111.4629 108.2834 107.9395 112.1401 109.3967 107.4512 113.1239 108.9877 109.2271 109.4724 109.0609 106.771 111.9837 108.8315 109.059 109.7033 109.7314 107.4174 125.4128 109.2594 125.3252 110.2561 110.2235 108.1124 110.7365 108.7299 108.7143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 10 10 10 21 21 21 22 22 22 23 23 23 24 24 24 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 3 3 5 5 16 16 6 6 6 17 17 17 18 18 18 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 2 7 25 26 27 5 10 16 5 10 16 8 19 20 8 19 20 8 14 15 8 14 15 8 14 15 3 10 16 3 10 16 3 10 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 4 19 20 4 19 20 4 19 20 0.0063 -179.4288 61.1846 -61.3739 179.9242 173.1018 -63.0921 52.9445 56.9217 -179.2722 -63.2356 -60.1439 178.4013 61.5019 -176.3697 62.1755 -54.7238 -177.5964 61.2221 -56.9308 59.507 -61.6745 -179.8274 -55.7754 -176.9568 64.8902 59.4249 -62.169 178.7199 -178.0761 60.33 -58.7811 -62.5603 175.8458 56.7347 177.1392 -60.8373 55.47 -61.1887 60.8348 177.1421 55.7151 177.7386 -65.9541 175.6736 -3.7621 -60.928 119.6363 59.3203 -120.1154 179.233 -59.8153 57.9742 57.4812 178.4328 -63.7777 -59.0044 61.9472 179.7367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4512 LenP2D= 15304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.54D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00285 0.00325 0.00372 0.00396 0.00449 0.00612 0.01201 0.01689 0.02133 0.03059 0.03497 0.03519 0.03581 0.04356 0.04430 0.04749 0.04818 0.04824 0.04954 0.05530 0.05704 0.06947 0.08255 0.08358 0.08449 0.09324 0.10302 0.10744 0.12180 0.12260 0.12356 0.12750 0.15543 0.15811 0.15967 0.16020 0.16052 0.16165 0.16701 0.17698 0.18528 0.21855 0.21884 0.22140 0.22226 0.24231 0.24901 0.26429 0.28733 0.28998 0.29330 0.29503 0.32002 0.33319 0.33922 0.33939 0.33945 0.34029 0.34092 0.34131 0.34204 0.34240 0.34340 0.34376 0.34495 0.37090 0.38419 0.43423 0.44431 0.44456 0.44483 0.45552 0.49785 0.97897 RFO step: Lambda=-8.02778750D-08. 1 2 3 0.00137003 0.00000221 0.00000000 0.00000211 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.63173 2.80402 2.36922 2.76825 1.93275 1.92536 2.79427 1.93825 1.93657 2.91279 2.95321 2.09203 2.09411 2.91791 2.09891 2.09266 2.89580 2.10859 2.91457 2.10102 2.09250 2.09230 2.11483 2.08432 2.08406 2.07643 2.01766 2.00623 2.02767 2.01633 1.98089 1.99791 1.94968 1.98007 1.93031 1.90887 1.89726 1.86693 1.87666 1.96430 1.91131 1.88887 1.90896 1.92124 1.86652 1.96589 1.89140 1.96223 1.94016 1.86150 1.83908 1.96988 1.91196 1.92503 1.90435 1.88921 1.86000 1.93369 1.88470 1.98791 1.89961 1.89392 1.86104 2.14598 1.94460 2.19254 1.92386 1.92405 1.82793 1.90447 1.94106 1.94172 -0.00537 -3.13612 1.06315 -1.04038 -3.13065 -2.30053 -0.14662 1.87890 1.55117 -2.57810 -0.55258 -1.04623 -3.12503 1.09471 2.97036 0.89156 -1.17189 -3.00331 1.15261 -0.87621 1.14282 -0.98444 -3.01326 -0.92080 -3.04806 1.20630 1.07879 -1.04775 -3.04376 -3.04914 1.10750 -0.88851 -1.02756 3.12908 1.13307 -3.12004 -0.99444 1.04758 -0.99145 1.13416 -3.10701 1.05450 -3.10308 -1.06106 -3.11724 0.03554 -0.94790 2.20488 1.06206 -2.06834 -3.13902 -1.06923 0.94955 1.01427 3.08406 -1.18035 -1.00325 1.06654 3.08531 -0.00013 -0.00010 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00008 -0.00007 -0.00009 -0.00007 -0.00008 -0.00010 0.00001 0.00001 0.00006 -0.00012 0.00002 0.00000 0.00013 -0.00002 0.00000 0.00022 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00008 0.00000 0.00000 0.00005 0.00019 0.00021 0.00043 0.00030 0.00012 0.00021 -0.00002 0.00003 -0.00012 -0.00002 0.00001 0.00017 -0.00007 -0.00003 0.00003 0.00003 -0.00001 -0.00008 0.00006 0.00028 -0.00005 -0.00030 -0.00021 0.00009 0.00016 -0.00004 0.00002 -0.00013 0.00000 0.00014 0.00001 0.00004 0.00010 0.00014 -0.00008 -0.00014 -0.00007 0.00004 -0.00004 0.00000 0.00004 0.00009 0.00009 0.00014 -0.00021 -0.00015 -0.00009 -0.00034 0.00115 0.00089 0.00097 0.00323 0.00311 0.00312 0.00189 0.00178 0.00178 0.00166 0.00167 0.00161 0.00138 0.00139 0.00133 -0.00013 -0.00012 -0.00023 -0.00007 -0.00006 -0.00017 0.00010 0.00011 0.00000 -0.00006 -0.00005 -0.00019 -0.00019 -0.00018 -0.00032 -0.00017 -0.00016 -0.00030 0.00005 0.00004 -0.00001 0.00006 0.00005 0.00000 0.00008 0.00008 0.00003 -0.00175 -0.00200 -0.00157 -0.00182 -0.00147 -0.00172 0.00000 0.00009 -0.00011 -0.00001 0.00009 -0.00011 -0.00010 0.00000 -0.00021 -0.00013 -0.00017 0.00009 0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00006 0.00003 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00005 0.00008 0.00007 0.00014 -0.00014 -0.00012 -0.00001 -0.00002 0.00006 -0.00002 0.00005 -0.00010 0.00003 -0.00004 0.00008 0.00002 0.00002 0.00001 -0.00008 0.00007 0.00022 0.00006 -0.00039 -0.00004 0.00006 -0.00002 -0.00007 0.00002 0.00005 -0.00001 0.00003 -0.00010 0.00001 -0.00006 0.00005 0.00006 0.00005 0.00003 -0.00005 0.00003 -0.00004 0.00005 0.00000 -0.00011 0.00003 0.00008 -0.00025 -0.00048 0.00095 0.00109 0.00097 0.00192 0.00163 0.00187 0.00150 0.00121 0.00145 0.00077 0.00076 0.00073 0.00104 0.00103 0.00100 -0.00012 -0.00017 -0.00013 -0.00022 -0.00027 -0.00023 -0.00028 -0.00033 -0.00029 -0.00039 -0.00044 -0.00029 -0.00029 -0.00034 -0.00019 -0.00028 -0.00034 -0.00019 -0.00004 -0.00003 -0.00003 0.00005 0.00006 0.00006 -0.00004 -0.00003 -0.00002 -0.00058 -0.00082 -0.00059 -0.00083 -0.00079 -0.00103 0.00001 0.00000 0.00011 0.00007 0.00006 0.00018 0.00002 0.00001 0.00012 -0.00025 -0.00025 0.00002 -0.00005 -0.00007 -0.00009 -0.00013 0.00002 0.00001 0.00006 -0.00011 0.00006 -0.00001 0.00007 0.00001 -0.00001 0.00031 -0.00013 -0.00003 0.00002 0.00002 0.00003 0.00008 0.00002 0.00001 0.00003 0.00025 0.00029 0.00050 0.00044 -0.00002 0.00009 -0.00003 0.00001 -0.00006 -0.00004 0.00006 0.00007 -0.00004 -0.00007 0.00011 0.00005 0.00001 -0.00008 -0.00002 0.00035 0.00017 -0.00024 -0.00060 0.00005 0.00022 -0.00006 -0.00005 -0.00011 0.00006 0.00013 0.00004 -0.00006 0.00011 0.00008 -0.00003 -0.00008 -0.00003 0.00007 -0.00010 0.00003 0.00000 0.00014 0.00009 0.00003 -0.00018 -0.00007 -0.00034 -0.00082 0.00210 0.00199 0.00194 0.00514 0.00475 0.00499 0.00339 0.00299 0.00323 0.00243 0.00243 0.00234 0.00242 0.00241 0.00232 -0.00025 -0.00029 -0.00036 -0.00029 -0.00033 -0.00040 -0.00018 -0.00022 -0.00029 -0.00045 -0.00049 -0.00048 -0.00048 -0.00052 -0.00051 -0.00045 -0.00050 -0.00049 0.00001 0.00001 -0.00003 0.00011 0.00011 0.00007 0.00005 0.00004 0.00000 -0.00233 -0.00282 -0.00215 -0.00265 -0.00226 -0.00275 0.00001 0.00009 0.00000 0.00007 0.00015 0.00006 -0.00009 0.00000 -0.00009 2.63148 2.80377 2.36924 2.76819 1.93268 1.92527 2.79414 1.93826 1.93658 2.91285 2.95310 2.09209 2.09411 2.91799 2.09892 2.09266 2.89611 2.10846 2.91454 2.10104 2.09252 2.09233 2.11490 2.08435 2.08408 2.07646 2.01791 2.00652 2.02816 2.01677 1.98086 1.99800 1.94965 1.98009 1.93025 1.90882 1.89732 1.86700 1.87662 1.96423 1.91142 1.88892 1.90897 1.92117 1.86650 1.96625 1.89157 1.96199 1.93956 1.86156 1.83930 1.96982 1.91192 1.92492 1.90440 1.88934 1.86005 1.93363 1.88482 1.98799 1.89959 1.89384 1.86101 2.14605 1.94451 2.19257 1.92386 1.92419 1.82802 1.90449 1.94088 1.94165 -0.00571 -3.13694 1.06525 -1.03840 -3.12871 -2.29539 -0.14187 1.88388 1.55456 -2.57511 -0.54935 -1.04380 -3.12260 1.09705 2.97277 0.89397 -1.16956 -3.00356 1.15231 -0.87657 1.14253 -0.98478 -3.01366 -0.92098 -3.04829 1.20602 1.07834 -1.04824 -3.04424 -3.04962 1.10698 -0.88902 -1.02801 3.12859 1.13259 -3.12004 -0.99443 1.04755 -0.99134 1.13427 -3.10694 1.05454 -3.10304 -1.06106 -3.11957 0.03272 -0.95006 2.20223 1.05980 -2.07110 -3.13901 -1.06914 0.94955 1.01433 3.08421 -1.18029 -1.00334 1.06654 3.08522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000020 0.006458 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.610294e-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 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 10 11 10 7 21 22 9 23 24 6 7 12 13 8 14 15 10 16 9 17 18 19 20 25 26 27 1.3927 1.4838 1.2537 1.4649 1.0228 1.0189 1.4787 1.0257 1.0248 1.5414 1.5628 1.1071 1.1082 1.5441 1.1107 1.1074 1.5324 1.1158 1.5423 1.1118 1.1073 1.1072 1.1191 1.103 1.1028 1.0988 -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 = 0.0001|-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 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 7 7 21 9 9 23 6 6 6 7 7 12 5 5 5 8 8 14 3 3 3 5 5 10 6 6 6 9 9 17 4 4 4 8 8 19 1 1 2 1 1 1 25 25 26 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 21 22 22 23 24 24 7 12 13 12 13 13 8 14 15 14 15 15 5 10 16 10 16 16 9 17 18 17 18 18 8 19 20 19 20 20 2 7 7 25 26 27 26 27 27 115.6035 114.9485 116.1768 115.5272 113.4964 114.4721 111.7084 113.4498 110.5987 109.37 108.705 106.9669 107.5245 112.5461 109.5101 108.2245 109.3755 110.079 106.9437 112.6373 108.3691 112.4273 111.1627 106.6563 105.3714 112.8657 109.5475 110.2963 109.111 108.2437 106.5702 110.7924 107.9855 113.8988 108.8398 108.5135 106.6298 122.9558 111.4176 125.6234 110.2292 110.24 104.7326 109.1179 111.2145 111.2524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 10 10 10 21 21 21 22 22 22 23 23 23 24 24 24 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 3 3 5 5 16 16 6 6 6 17 17 17 18 18 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 2 7 25 26 27 5 10 16 5 10 16 8 19 20 8 19 20 8 14 15 8 14 15 8 14 15 3 10 16 3 10 16 3 10 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 4 19 20 4 19 20 4 19 -0.3075 -179.6864 60.9138 -59.6096 -179.3731 -131.8109 -8.4007 107.6529 88.8755 -147.7143 -31.6607 -59.9447 -179.0512 62.7222 170.1889 51.0824 -67.1442 -172.0772 66.0395 -50.2032 65.4789 -56.4044 -172.6471 -52.7578 -174.6412 69.1161 61.8103 -60.0315 -174.3945 -174.703 63.4552 -50.9078 -58.875 179.2832 64.9202 -178.7654 -56.9771 60.0221 -56.8058 64.9824 -178.0183 60.4181 -177.7936 -60.7944 -178.6048 2.0363 -54.3108 126.3303 60.8516 -118.5073 -179.8525 -61.2623 54.405 58.1133 176.7035 -67.6292 -57.4822 61.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,8,5,9,7,10,4,3,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s8;s1s2s7;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s3;s3;s4;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304056 0.000000 3.615081 2.715171 0.000000 7.003069 7.331164 6.713479 0.000000 2.899093 3.507418 2.478114 5.005555 0.000000 3.608683 3.697490 3.033308 3.846436 1.535625 0.000000 2.355604 2.440976 1.462190 6.373854 1.536047 2.583208 0.000000 4.746278 5.179455 4.422587 2.476906 2.529018 1.532932 3.925286 0.000000 5.844044 5.937192 5.403160 1.457821 3.907431 2.555762 5.135724 1.529760 0.000000 1.367405 1.224249 2.416697 6.832568 2.535164 3.103719 1.519375 4.515515 5.524738 0.000000 1.431197 2.710534 4.781992 7.780113 4.233955 4.664109 3.689076 5.740717 6.636775 2.368065 0.000000 2.591564 3.901762 3.417357 5.122747 1.097400 2.156038 2.165851 2.750679 4.193314 2.781676 3.867050 0.000000 3.861523 4.418473 2.737714 5.075586 1.098229 2.158340 2.154825 2.723154 4.145892 3.469030 5.247022 1.755062 0.000000 3.190951 3.208672 3.419820 4.146200 2.172146 1.096114 2.851005 2.159102 2.806434 2.790119 3.977795 2.502159 3.069614 0.000000 4.274700 3.780575 2.697421 4.118621 2.172372 1.095961 2.818763 2.153531 2.757152 3.447949 5.315455 3.068271 2.526164 1.765449 0.000000 2.582500 3.110362 2.080449 7.166465 2.163508 3.514000 1.096593 4.690707 6.024276 2.123757 3.933710 2.484056 2.457484 3.842575 3.809829 0.000000 4.560675 5.447355 5.011470 2.711935 2.763835 2.156282 4.213855 1.097619 2.159720 4.654341 5.467651 2.529902 3.060842 2.484659 3.056400 4.851124 0.000000 5.349935 5.801574 4.534847 2.717287 2.724494 2.159468 4.163217 1.097764 2.154551 5.060588 6.489884 3.041029 2.456941 3.062519 2.516222 4.782510 1.762161 0.000000 6.295782 6.018246 5.228912 2.087002 4.200333 2.800733 5.264937 2.160903 1.095248 5.745627 7.136287 4.728685 4.336409 3.165788 2.552793 6.200995 3.065491 2.495977 0.000000 5.629808 5.657893 5.635179 2.090293 4.221904 2.787073 5.295945 2.161676 1.095805 5.376843 6.207633 4.416842 4.705834 2.591121 3.071526 6.248369 2.514861 3.062752 1.766028 0.000000 3.863863 2.691908 1.019343 7.713804 3.360382 3.995087 2.044273 5.421222 6.380747 2.637142 4.895098 4.183612 3.629343 4.247781 3.659717 2.322433 5.967260 5.549162 6.184245 6.548825 0.000000 4.379467 3.728918 1.019321 6.693364 2.657933 3.297639 2.043553 4.465574 5.490330 3.312850 5.646584 3.651516 2.487710 3.948202 2.871211 2.386375 5.124961 4.328292 5.241826 5.908444 1.630186 0.000000 6.879905 7.497237 7.086690 1.019149 5.120655 4.106081 6.542168 2.685145 2.040393 6.910681 7.582321 5.017434 5.259613 4.295044 4.610371 7.268805 2.488752 3.030320 2.936831 2.388295 8.078699 7.122704 0.000000 7.733894 7.896792 7.408622 1.019093 5.866323 4.585162 7.159441 3.357061 2.037338 7.518953 8.410248 6.025645 5.989839 4.755925 4.736534 8.013588 3.630038 3.661106 2.385419 2.342466 8.388856 7.426065 1.631126 0.000000 2.080756 2.710361 4.961768 8.734084 4.906680 5.422209 4.049800 6.628821 7.525413 2.667531 1.094068 4.669658 5.870553 4.775755 5.935181 4.170453 6.447342 7.331797 7.929534 7.104840 4.847093 5.869539 8.594886 9.352121 0.000000 2.080454 2.712446 5.005617 7.351021 4.435609 4.493508 4.056458 5.523540 6.192109 2.668477 1.094201 4.158870 5.517092 3.613947 5.103271 4.549771 5.293024 6.399756 6.682792 5.614630 5.207534 5.913655 7.173397 7.876358 1.800555 0.000000 2.053287 3.781523 5.643245 8.077062 4.745152 5.255836 4.406842 6.130866 7.070958 3.277128 1.093127 4.142354 5.704212 4.604055 6.042307 4.504420 5.669766 6.866544 7.697213 6.641553 5.800982 6.431606 7.746099 8.733867 1.777631 1.777565 0.000000 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1.17986 1.20009 1.24678 1.27703 1.33056 1.41986 1.50036 1.51761 1.69290 1.73617 22.42122 22.51075 22.53730 22.60235 22.63743 22.68067 22.69742 31.48686 31.49282 41.51771 41.55071 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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|V|V -18.80794 -18.75732 -13.97180 -13.96301 -10.02003 -9.94775 -9.93699 -9.90429 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0.00908 -0.00826 -0.00096 0.00104 0.05006 0.01301 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85935 0.94784 0.87149 1.22293 1.02458 1.20771 0.41697 0.16140 0.39615 1.13250 0.85917 0.97741 0.83738 1.05810 1.27272 1.06303 0.35843 0.42811 0.21692 1.15941 0.83095 0.84410 0.82191 1.01398 0.92040 1.12477 0.24185 0.18815 0.41187 1.15941 0.83099 0.84664 0.78586 0.95428 1.09034 1.01579 0.20473 0.36754 0.26620 1.17427 0.81417 0.72608 0.62283 0.85002 0.92798 0.89592 0.03707 0.20775 0.16014 1.17424 0.81424 0.72330 0.61180 0.86380 0.92910 0.88741 0.06316 0.18674 0.11128 1.17429 0.81403 0.73001 0.61784 0.90858 0.82520 0.88878 0.12322 0.07987 0.07715 1.17426 0.81421 0.72606 0.59734 0.87315 0.92009 0.88196 0.05715 0.17360 0.13098 1.17429 0.81426 0.73265 0.60790 0.81509 0.93579 0.89587 0.06051 0.25522 0.15038 1.17457 0.81388 0.80688 0.22153 0.77881 0.83872 0.84862 0.15441 0.07100 0.08484 1.17427 0.81434 0.75072 0.65728 0.92086 0.80221 0.94532 0.16498 0.11756 0.17526 0.51499 0.25769 0.51828 0.27328 0.51968 0.27704 0.51494 0.25841 0.52029 0.24238 0.51937 0.30149 0.51592 0.27266 0.52128 0.25930 0.52427 0.29074 0.50981 0.21736 0.51072 0.22978 0.51133 0.24213 0.51213 0.22711 0.51438 0.24689 0.51441 0.24580 0.51636 0.24903 -1.0046 -1.6442 -1.8662 2.6825 -69.0754 -55.1037 -73.4664 -5.0088 10.0073 -4.3948 -3.1935 10.7781 -7.5846 -5.0088 10.0073 -4.3948 -69.5551 6.1399 -3.9922 -20.2469 -42.4578 21.0118 10.0198 -1.9849 -6.3580 3.2843 -2817.0317 -561.7265 -293.0495 -159.2164 179.7551 -4.7824 -0.7836 8.1528 1.2884 -436.7879 -509.7084 -158.4827 -2.3457 -4.3216 -0.4916 0 0 0 0 0 0 0 0 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:11,6,8,5,9,7,10,4,3,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s8;s1s2s7;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s3;s3;s4;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326152 0.000000 3.671561 2.749769 0.000000 6.943631 7.429791 6.747905 0.000000 2.896015 3.593510 2.520009 5.052914 0.000000 3.496256 3.770232 3.086882 3.870753 1.541382 0.000000 2.417908 2.481558 1.464894 6.419367 1.562770 2.595240 0.000000 4.719184 5.289877 4.450541 2.486834 2.566170 1.544094 3.966249 0.000000 5.710904 5.992147 5.451556 1.478665 3.945677 2.571722 5.164212 1.542324 0.000000 1.392652 1.253740 2.430837 6.853234 2.553348 3.077731 1.532390 4.547136 5.497448 0.000000 1.483823 2.730933 4.865325 7.735539 4.291039 4.592061 3.790701 5.755465 6.500006 2.434585 0.000000 2.594079 3.999419 3.450992 5.248706 1.107053 2.191372 2.185741 2.871585 4.285447 2.812168 3.951073 0.000000 3.902724 4.480725 2.733561 5.129978 1.108157 2.176445 2.163564 2.752631 4.211119 3.485005 5.341815 1.786724 0.000000 3.005962 3.335511 3.536131 4.161990 2.180144 1.110694 2.890451 2.180781 2.792233 2.779832 3.824181 2.503522 3.092919 0.000000 4.084171 3.705536 2.666050 4.189455 2.160976 1.107390 2.743997 2.187377 2.830278 3.301608 5.137317 3.086732 2.549797 1.782374 0.000000 2.634354 3.128621 2.153639 7.214804 2.164931 3.518685 1.115817 4.728355 6.057096 2.121263 4.026297 2.415695 2.484347 3.837942 3.779331 0.000000 4.621799 5.661964 5.068137 2.718673 2.790014 2.183838 4.289091 1.111811 2.176629 4.773628 5.607356 2.646688 3.040328 2.546836 3.103262 4.881784 0.000000 5.413934 5.901852 4.537573 2.698279 2.823835 2.190092 4.233675 1.107303 2.161985 5.121039 6.590633 3.255188 2.554153 3.102614 2.536693 4.889717 1.778889 0.000000 6.126196 5.995008 5.258963 2.103181 4.249638 2.817434 5.275011 2.169684 1.107196 5.666029 6.935498 4.826996 4.431385 3.144788 2.624084 6.246353 3.086227 2.487157 0.000000 5.380249 5.671258 5.666262 2.186245 4.199820 2.762449 5.270826 2.174240 1.119118 5.284029 5.938659 4.424341 4.720276 2.516350 3.111014 6.203328 2.548796 3.081815 1.785365 0.000000 3.822399 2.261392 1.022768 7.264646 3.311020 3.620493 2.110901 5.073604 5.885025 2.442808 4.772586 4.184877 3.693226 3.830631 3.078527 2.809901 5.733298 5.282969 5.606239 5.960287 0.000000 4.462399 3.669988 1.018856 7.241212 3.032207 3.778879 2.121510 4.969774 6.046742 3.308520 5.720980 3.945624 2.880329 4.397164 3.334723 2.402137 5.589484 4.840700 5.810380 6.402702 1.726918 0.000000 6.933955 7.726567 7.183090 1.025675 5.208516 4.189110 6.656711 2.744981 2.108979 7.043765 7.684015 5.187437 5.320993 4.394418 4.731431 7.358074 2.542527 3.041250 2.990852 2.555316 7.748409 7.689772 0.000000 7.746711 8.073541 7.476772 1.024791 5.956994 4.670684 7.251077 3.406648 2.119456 7.609909 8.445213 6.204075 6.057061 4.871787 4.849355 8.103963 3.708437 3.611106 2.405240 2.594011 7.913467 7.987892 1.696991 0.000000 2.133095 2.723298 5.060548 8.719161 4.963608 5.383585 4.144544 6.663339 7.430776 2.733295 1.102975 4.724379 5.958442 4.683824 5.789691 4.248798 6.592062 7.438817 7.773166 6.892909 4.819940 5.858958 8.719278 9.419976 0.000000 2.133127 2.709631 5.041165 7.338970 4.518688 4.443855 4.142403 5.573571 6.070210 2.723985 1.102838 4.318686 5.618776 3.504328 4.905452 4.630648 5.518779 6.503552 6.454237 5.376044 4.838623 5.989980 7.347427 7.948148 1.797104 0.000000 2.058725 3.795779 5.702399 7.935291 4.736214 5.099166 4.475268 6.060173 6.832431 3.311982 1.098799 4.151225 5.751445 4.338457 5.808298 4.569529 5.710390 6.913322 7.413031 6.249431 5.731200 6.508527 7.741008 8.671848 1.816872 1.817170 0.000000 1.5801954 0.4541727 0.3977577 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4509 LenP2D= 15254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.59D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -535.262745574376 -535.367546928894 -0.104801354518 -535.456108110986 -0.088561182092 -534.782937253301 0.673170857685 -535.507639916796 -0.724702663496 -535.571621390680 -0.063981473884 -535.576981630321 -0.005360239640 -535.577172831745 -0.000191201424 -535.577194287781 -0.000021456036 -535.577271753083 -0.000077465302 -535.577271481843 0.000000271240 -535.577271895149 -0.000000413306 -535.577271935852 -0.000000040704 -535.577271948237 -0.000000012385 -535.577271948887 -0.000000000650 -535.577271948899 -0.000000000012 -535.577271948906 -0.000000000007 -535.577271949 17 5.336819783785e+02 -2.544289452254e+03 8.285397467804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95238926e-01 -6.46891551e-01 -7.34239188e-01 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 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006223885 -0.002455297 -0.020330337 -0.016122305 -0.004413210 0.033373458 0.003382812 0.010776824 0.003885479 0.013106126 -0.000343726 -0.006500631 0.002280242 -0.002617094 0.001541225 0.003085379 0.002218917 -0.002840053 -0.000216934 0.003118460 0.001415609 0.000332967 0.001071869 0.003090481 -0.008419782 0.002147993 0.000747308 0.017711136 0.018280254 -0.021787463 -0.009873593 -0.020433664 0.004759595 -0.003322833 -0.004072887 -0.003439030 0.002278297 0.006583656 -0.003530262 -0.003996603 -0.005100700 0.005172434 -0.002668856 0.004671336 0.004892140 -0.005180504 -0.008408927 -0.015388093 0.000574624 -0.007126765 -0.005855781 0.004287386 0.004378174 -0.003458763 -0.000172701 0.006395603 0.003389715 -0.013238199 -0.005906556 0.010183177 -0.008214020 0.000422757 0.011483576 0.010459040 0.006470506 -0.002676198 -0.000020902 -0.006078349 -0.011300784 0.011403981 0.002588979 0.006049868 -0.005352856 0.000510543 0.005793235 -0.000165622 -0.001692355 0.007644342 0.001839837 -0.000986341 -0.006314247 0.033373458 0.008553027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.593109088508 -535.593145207584 -0.000036119076 -535.593145156370 0.000000051213 -535.593145296131 -0.000000139761 -535.593145509458 -0.000000213327 -535.593145520056 -0.000000010597 -535.593145520153 -0.000000000098 -535.593145520181 -0.000000000027 -535.593145520188 -0.000000000007 -535.593145520 9 5.329662968392e+02 -2.531749166696e+03 8.228528863774e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 V V -18.811296 -18.765031 -13.966366 -13.961179 -10.028729 -9.954004 -9.945361 -9.907643 -9.887295 -9.877617 -9.876519 -1.012473 -0.934362 -0.803294 -0.785646 -0.706821 -0.679096 -0.642751 -0.595199 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1.861344 1.968907 2.080228 2.182605 2.455607 2.255579 2.567927 2.454295 2.389768 2.696678 2.746692 2.891633 3.038973 2.978100 3.262476 3.000093 3.094787 2.833350 2.848579 2.672310 2.789096 2.734789 2.544582 2.833676 2.630426 2.833813 2.787602 2.659481 2.649321 2.653796 2.787049 2.979924 3.197571 3.070500 3.299667 2.877954 5.088847 5.353268 57.406449 57.391327 57.411466 57.407885 57.395548 57.384377 57.373693 80.073699 80.073345 105.848474 105.841241 5.329662968392D+02 PT1666.400S 2017-07-26T23:37:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.240720 -0.203763 -0.557398 -0.521768 -0.416231 -0.365056 -0.238976 -0.348797 -0.441982 0.206756 -0.522815 0.227319 0.208441 0.203280 0.226647 0.237329 0.179140 0.211423 0.219413 0.184996 0.272834 0.259497 0.246533 0.260761 0.238727 0.239792 0.234618 0.00000 -9.95400 -9.94536 -9.90764 -9.88729 -9.87762 -9.87652 -1.01247 -0.93436 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85928 0.95202 0.89219 1.21800 0.99920 1.19782 0.42908 0.17447 0.41028 1.13253 0.85916 0.97546 0.85715 1.05512 1.27469 1.04733 0.36430 0.44523 0.23957 1.15918 0.83134 0.81739 0.77111 1.22233 0.91309 0.97534 0.56919 0.17881 0.21207 1.15932 0.83120 0.83271 0.76715 0.92852 1.14345 1.00094 0.20034 0.44963 0.25763 1.17434 0.81417 0.72758 0.61945 0.84339 0.91724 0.88572 0.04543 0.17655 0.15481 1.17427 0.81425 0.72234 0.62442 0.85992 0.92101 0.88295 0.05830 0.16913 0.13560 1.17436 0.81408 0.72953 0.61472 0.89583 0.80832 0.88693 0.10640 0.06980 0.08333 1.17431 0.81422 0.72591 0.60709 0.86713 0.91324 0.87335 0.06060 0.19307 0.12271 1.17436 0.81430 0.73127 0.61591 0.79800 0.92223 0.89269 0.05505 0.23729 0.15520 1.17468 0.81389 0.80784 0.26481 0.76553 0.82561 0.83134 0.15390 0.07230 0.08469 1.17437 0.81433 0.75180 0.67315 0.91176 0.78789 0.92887 0.16783 0.12445 0.16837 0.51210 0.27699 0.51343 0.28317 0.51459 0.29617 0.50904 0.26440 0.51089 0.24585 0.51368 0.31010 0.51180 0.27263 0.51640 0.27374 0.51464 0.30906 0.48974 0.19651 0.50196 0.22249 0.50339 0.23999 0.50391 0.22574 0.50985 0.24824 0.50987 0.24747 0.51311 0.25353 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 23 24 25 26 27 O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.264744 -0.250526 -0.649862 -0.570887 -0.358676 -0.362188 -0.183315 -0.351622 -0.396310 0.205397 -0.502832 0.210911 0.203401 0.189244 0.226562 0.243259 0.176221 0.215572 0.209864 0.176300 0.313749 0.275556 0.256625 0.270358 0.241915 0.242667 0.233362 0.00000 -3.56177425e-01 -6.98867427e-01 -4.03824981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9053 -1.7763 -1.0264 2.2424 -67.9287 -57.0206 -70.0133 -3.7990 7.0463 -2.7107 -2.9412 7.9669 -5.0258 -3.7990 7.0463 -2.7107 -30.7809 2.5804 4.2340 -24.7907 -46.9995 14.5819 6.5699 2.6137 -1.7950 5.2683 -2648.8969 -586.5354 -298.8690 -105.4853 137.8643 21.3916 15.8730 0.3003 21.1555 -465.0170 -494.0182 -151.4744 6.9656 -15.2120 -0.1173 0 -535.5931455 4.288E-9 3.973E-5 -2.186685,5.9232172,-3.7365321,-2.8244319,5.2387166,-2.0153754 C01 [X(C7H16N2O2)] -0.3561774 -0.6988674 -0.403825 @ -0.000067376 0.000053758 0.000121639 -0.000039648 0.000017071 0.000097839 -0.000035853 0.000026853 0.000015552 -0.000002932 0.000024855 0.000010858 -0.000051896 0.000008764 0.000023125 0.000010947 0.000004934 0.000006880 0.000071871 0.000073000 -0.000043437 0.000019611 -0.000012782 -0.000008675 0.000004473 -0.000003900 -0.000006009 0.000024535 -0.000174287 -0.000154553 0.000076499 0.000069825 -0.000069962 0.000001962 -0.000010468 -0.000011008 0.000011382 -0.000001432 -0.000009268 -0.000005585 -0.000004229 0.000012297 -0.000002479 -0.000005717 0.000002072 -0.000000751 -0.000014532 -0.000007346 -0.000006641 -0.000006561 -0.000002348 0.000000617 0.000003127 0.000000613 -0.000001736 0.000008937 0.000005520 -0.000007374 -0.000011101 0.000017227 0.000014628 -0.000013765 -0.000002952 0.000020714 -0.000008117 -0.000015616 -0.000007702 -0.000007953 -0.000010166 -0.000001283 -0.000018840 0.000014432 -0.000012870 0.000002171 -0.000000507 -0.000011509 0.000003605 0.000014100 -0.000001604 -0.000003217 -0.000000306 144.08709999999996 AuxInfo=1/0/N:11,6,8,5,9,7,10,4,3,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s8;s1s2s7;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s3;s3;s4;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000102467 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,6,8,5,9,7,10,4,3,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s8;s1s2s7;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s3;s3;s4;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31125.inp" -scrdir="/scratch/" chk=000102467-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 000102467 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000161 0.000055 0.057166 0.011669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.605313e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.3368349910 142 328 142 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 27 27 27 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 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,8,5,9,7,10,4,3,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s8;s1s2s7;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s3;s3;s4;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326153 0.000000 3.671561 2.749769 0.000000 6.943631 7.429791 6.747904 0.000000 2.896015 3.593510 2.520009 5.052914 0.000000 3.496256 3.770232 3.086882 3.870753 1.541382 0.000000 2.417908 2.481558 1.464894 6.419367 1.562770 2.595240 0.000000 4.719184 5.289877 4.450541 2.486834 2.566170 1.544093 3.966249 0.000000 5.710904 5.992147 5.451555 1.478665 3.945676 2.571721 5.164211 1.542323 0.000000 1.392652 1.253740 2.430836 6.853234 2.553347 3.077731 1.532390 4.547135 5.497448 0.000000 1.483822 2.730933 4.865324 7.735539 4.291038 4.592061 3.790700 5.755464 6.500005 2.434585 0.000000 2.594079 3.999420 3.450993 5.248706 1.107053 2.191372 2.185742 2.871585 4.285446 2.812168 3.951072 0.000000 3.902724 4.480725 2.733561 5.129979 1.108157 2.176445 2.163563 2.752631 4.211119 3.485004 5.341814 1.786724 0.000000 3.005962 3.335511 3.536130 4.161990 2.180143 1.110694 2.890451 2.180781 2.792233 2.779831 3.824180 2.503522 3.092919 0.000000 4.084171 3.705537 2.666049 4.189455 2.160975 1.107389 2.743997 2.187377 2.830277 3.301608 5.137316 3.086732 2.549797 1.782374 0.000000 2.634354 3.128621 2.153639 7.214804 2.164932 3.518685 1.115817 4.728355 6.057095 2.121262 4.026296 2.415696 2.484346 3.837942 3.779331 0.000000 4.621799 5.661965 5.068136 2.718673 2.790014 2.183838 4.289091 1.111810 2.176629 4.773628 5.607355 2.646688 3.040328 2.546836 3.103262 4.881784 0.000000 5.413934 5.901853 4.537573 2.698280 2.823835 2.190093 4.233676 1.107304 2.161985 5.121039 6.590633 3.255189 2.554153 3.102615 2.536693 4.889718 1.778889 0.000000 6.126196 5.995008 5.258963 2.103181 4.249637 2.817434 5.275011 2.169684 1.107196 5.666029 6.935498 4.826996 4.431385 3.144789 2.624084 6.246353 3.086227 2.487157 0.000000 5.380248 5.671258 5.666261 2.186245 4.199819 2.762448 5.270825 2.174240 1.119118 5.284029 5.938658 4.424340 4.720275 2.516350 3.111013 6.203328 2.548796 3.081815 1.785365 0.000000 3.822399 2.261392 1.022768 7.264646 3.311021 3.620494 2.110902 5.073604 5.885025 2.442808 4.772586 4.184878 3.693226 3.830631 3.078527 2.809901 5.733298 5.282969 5.606240 5.960287 0.000000 4.462400 3.669988 1.018856 7.241213 3.032208 3.778879 2.121511 4.969774 6.046742 3.308520 5.720980 3.945624 2.880329 4.397164 3.334724 2.402137 5.589484 4.840700 5.810380 6.402701 1.726919 0.000000 6.933955 7.726568 7.183090 1.025676 5.208516 4.189110 6.656711 2.744981 2.108980 7.043766 7.684015 5.187437 5.320994 4.394418 4.731432 7.358075 2.542527 3.041251 2.990852 2.555317 7.748409 7.689773 0.000000 7.746711 8.073541 7.476772 1.024791 5.956994 4.670684 7.251077 3.406648 2.119456 7.609909 8.445212 6.204075 6.057061 4.871787 4.849355 8.103963 3.708436 3.611106 2.405240 2.594011 7.913467 7.987892 1.696990 0.000000 2.133095 2.723298 5.060548 8.719161 4.963608 5.383585 4.144544 6.663339 7.430776 2.733296 1.102976 4.724379 5.958442 4.683824 5.789692 4.248798 6.592062 7.438818 7.773167 6.892909 4.819940 5.858958 8.719279 9.419976 0.000000 2.133127 2.709631 5.041165 7.338970 4.518687 4.443855 4.142403 5.573571 6.070210 2.723986 1.102838 4.318686 5.618776 3.504328 4.905452 4.630648 5.518779 6.503552 6.454237 5.376043 4.838623 5.989980 7.347427 7.948148 1.797104 0.000000 2.058725 3.795779 5.702400 7.935291 4.736215 5.099166 4.475269 6.060174 6.832431 3.311983 1.098799 4.151225 5.751445 4.338457 5.808298 4.569529 5.710391 6.913323 7.413032 6.249431 5.731201 6.508528 7.741009 8.671848 1.816872 1.817170 0.000000 C7H16N2O2 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 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,6,8,5,9,7,10,4,3,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s8;s1s2s7;s1;s5;s5;s6;s6;s7;s8;s8;s9;s9;s3;s3;s4;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5801956 0.4541727 0.3977577 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= 4851 NPrTT= 24150 LenC2= 4509 LenP2D= 15254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.59D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -535.288998539753 -535.388611521370 -0.099612981618 -535.461503605904 -0.072892084534 -534.833458877998 0.628044727906 -535.533855270354 -0.700396392356 -535.585786945178 -0.051931674824 -535.592874712744 -0.007087767566 -535.593312828991 -0.000438116247 -535.593335037724 -0.000022208734 -535.593158146652 0.000176891072 -535.593158084788 0.000000061865 -535.593158255364 -0.000000170576 -535.593158288254 -0.000000032890 -535.593158306081 -0.000000017826 -535.593158307070 -0.000000000989 -535.593158307080 -0.000000000010 -535.593158307091 -0.000000000011 -535.593158307 17 5.329662021963e+02 -2.531749072670e+03 8.228528771753e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016711. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.13D-15 1.19D-09 XBig12= 9.70D+01 4.01D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 1.26D+01 1.15D+00. 81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 2.51D-02 1.85D-02. 81 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 8.32D-06 2.53D-04. 36 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 3.61D-10 2.42D-06. 3 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 1.78D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.936 2.269 95.746 -3.279 2.505 87.518 136.024 4.947 147.891 -13.746 11.479 163.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.900S 2017-07-26T23:41:54.000+02:00 -18.81130 -18.76502 -13.96637 -13.96118 -10.02873 -9.95401 -9.94536 -9.90764 -9.88730 -9.87762 -9.87652 -1.01247 -0.93436 -0.80329 -0.78564 -0.70682 -0.67910 -0.64275 -0.59520 -0.54283 -0.51271 -0.49913 -0.46476 -0.43697 -0.43213 -0.42409 -0.40646 -0.40499 -0.39126 -0.38684 -0.37593 -0.35620 -0.34681 -0.33417 -0.32087 -0.30397 -0.29621 -0.28372 -0.27634 -0.26763 -0.26164 -0.23185 -0.17221 -0.16305 -0.04728 0.03652 0.06841 0.07654 0.09008 0.09926 0.11398 0.12446 0.13716 0.13873 0.15233 0.15559 0.16070 0.16729 0.16984 0.17667 0.17927 0.19159 0.19479 0.20698 0.21501 0.21746 0.22967 0.23248 0.24163 0.24725 0.25484 0.26783 0.28434 0.29547 0.31529 0.32395 0.33494 0.33593 0.35014 0.37444 0.38431 0.39640 0.41288 0.42787 0.44159 0.45963 0.46118 0.48031 0.50118 0.50697 0.51023 0.52936 0.53655 0.57245 0.62608 0.63344 0.65597 0.68378 0.71891 0.74858 0.79077 0.80932 0.82903 0.83810 0.85738 0.88180 0.91567 0.95349 0.96741 0.98147 0.99571 0.99694 1.00376 1.01967 1.03687 1.05233 1.06168 1.06868 1.09703 1.11748 1.16055 1.16952 1.19479 1.23270 1.26886 1.29965 1.39827 1.43612 1.50051 1.67920 1.71935 22.40409 22.50091 22.52824 22.59979 22.62858 22.67200 22.69388 31.47720 31.49003 41.50768 41.53947 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 23 24 25 26 27 O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.264707 -0.250507 -0.649858 -0.570878 -0.358645 -0.362259 -0.183304 -0.351653 -0.396332 0.205338 -0.502862 0.210921 0.203390 0.189265 0.226574 0.243255 0.176227 0.215589 0.209876 0.176315 0.313733 0.275559 0.256625 0.270360 0.241923 0.242675 0.233378 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 -0.264707 -0.250507 -0.060566 -0.043892 0.055667 0.053580 0.059951 0.040163 -0.010142 0.205338 0.215114 0.00000 -3.40091011e-01 -6.75534057e-01 -4.54274801e-01 1.04936193e+02 2.26853310e+00 9.57462095e+01 -3.27944476e+00 2.50506224e+00 8.75177557e+01 -12.2281 -8.4189 -0.0010 -0.0006 -0.0006 8.6097 25.7014 36.8392 57.9219 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 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