Gaussian 09 GINC-KIMIK2032 CBGUSER 000099358 EM64L-G09RevD.01 28-Jun-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 162.12379999999996 0 1 AuxInfo=1/0/N:13,4,5,10,9,11,6,12,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.2/rA:26ON2CCCC2C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s2;s7;s8s9;s6s7;s2s7;s8;s4;s4;s4;s5;s5;s5;s9;s1;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20347.inp" -scrdir="/scratch/" chk=000099358.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 000099358 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 12 13 13 13 3 21 8 12 4 5 6 14 15 16 17 18 19 11 9 11 12 10 13 10 20 22 23 24 25 26 1.4282 0.9728 1.3519 1.3518 1.5283 1.5275 1.4731 1.0968 1.0955 1.096 1.0957 1.0969 1.0962 1.2014 1.3884 1.4303 1.3836 1.3856 1.4924 1.3905 1.087 1.0848 1.0862 1.0946 1.0947 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 1 1 4 4 5 3 3 3 14 14 15 3 3 3 17 17 18 9 9 11 2 2 10 7 7 10 8 8 9 2 2 7 8 8 8 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13 21 12 4 5 6 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 11 12 12 10 13 13 10 20 20 9 22 22 7 23 23 24 25 26 25 26 26 108.1251 116.3689 108.5387 107.3849 109.4158 110.5318 110.6175 110.272 111.0523 111.7959 110.8791 107.921 106.4502 108.5368 111.8437 110.9966 110.9097 107.9942 108.4757 106.4118 120.8965 118.1788 120.9246 124.0301 116.6141 119.3558 119.5951 121.0504 119.3545 117.9157 121.6667 120.4176 123.9114 114.4703 121.6183 110.3555 110.3479 111.0598 109.0928 107.9585 107.9477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 3 6 3 6 6 11 6 11 11 7 11 7 18 20 18 20 -1 -1 -2 -2 180.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0094 180.0789 179.9855 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 21 21 21 12 12 8 8 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 11 11 12 12 9 9 11 11 2 2 13 13 2 2 2 10 10 10 7 7 20 20 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 3 3 3 8 8 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 10 4 5 6 10 13 7 23 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 12 9 12 9 12 10 20 10 20 2 23 2 23 9 22 9 22 24 25 26 24 25 26 8 22 8 22 -57.0888 -176.602 63.7079 0.0022 -179.9841 -0.0156 -179.9867 60.688 -178.7136 -57.4491 178.2114 -61.1901 60.0743 -59.3632 61.2353 -177.5003 179.91 -59.404 58.6693 61.6794 -177.6346 -59.5613 -60.9479 59.7381 177.8114 -132.8981 47.0309 -13.3968 166.5322 109.2108 -70.8602 179.9534 -0.0266 -0.0121 -179.9921 0.0207 179.9898 -179.9447 0.0244 0.0053 -179.9991 179.9912 -0.0132 119.6536 -119.7025 -0.0337 -60.3333 60.3105 179.9794 0.0 -179.9957 179.9804 -0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4896 LenP2D= 16524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.16D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00233 0.00368 0.00465 0.00855 0.01237 0.01654 0.02225 0.02244 0.02247 0.02280 0.02316 0.02325 0.03477 0.03563 0.03853 0.05102 0.05486 0.05643 0.05713 0.05840 0.06044 0.06784 0.07249 0.07417 0.09614 0.13290 0.14876 0.15815 0.15997 0.16000 0.16001 0.16005 0.16011 0.16029 0.16083 0.16098 0.16502 0.16706 0.16812 0.18009 0.22382 0.23246 0.24369 0.25153 0.25867 0.27987 0.29915 0.30571 0.33981 0.34022 0.34048 0.34090 0.34185 0.34214 0.34287 0.34313 0.34360 0.35032 0.35199 0.35281 0.36179 0.36467 0.40678 0.43517 0.45459 0.46077 0.49315 0.52664 0.53294 0.55314 1.06946 RFO step: Lambda=-3.72724654D-09. 1 2 3 0.00260404 0.00000284 0.00000000 0.00000204 0.00000057 0.00000057 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 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 2.82382 1.87578 2.59379 2.56966 2.92808 2.91485 2.80218 2.08838 2.08705 2.08577 2.08445 2.08219 2.08568 2.33896 2.69362 2.70610 2.69625 2.68675 2.85995 2.65720 2.06899 2.06960 2.07131 2.09052 2.09043 2.07996 1.89076 2.06975 1.91055 1.81373 1.91620 1.94983 1.92852 1.94163 1.93764 1.93681 1.90175 1.88683 1.89806 1.90208 1.93246 1.92087 1.90258 1.90478 1.90740 1.89532 2.13214 2.03860 2.11244 2.11606 2.04268 2.12444 2.08493 2.08841 2.10985 2.09219 2.08736 2.10364 2.16484 2.02899 2.08936 1.94239 1.94268 1.91090 1.87054 1.89783 1.89824 3.15102 3.16558 3.15501 3.14246 -1.17960 3.01849 0.94023 0.00053 -3.14033 -0.00061 -3.14109 1.11138 -3.07298 -0.97857 3.11056 -1.07380 1.02061 -1.00100 1.09783 -3.09095 3.11841 -1.05736 1.01959 1.06027 -3.11549 -1.03855 -1.10399 1.00342 3.08037 -1.94967 1.18736 0.15716 -2.98900 2.34004 -0.80612 -3.14051 0.00020 0.00031 3.14102 0.00019 3.14063 3.14103 -0.00171 -0.00004 -3.14140 3.14079 -0.00057 2.09293 -2.10489 -0.00563 -1.04793 1.03744 3.13669 -0.00039 3.14097 -3.14109 0.00027 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00006 -0.00001 0.00021 0.00020 0.00019 0.00002 0.00002 -0.00003 -0.00001 0.00020 0.00021 0.00022 0.00023 0.00024 0.00025 0.00024 0.00025 0.00026 0.00010 0.00009 0.00011 0.00011 0.00010 0.00012 0.00009 0.00008 0.00010 -0.00416 -0.00419 -0.00423 -0.00426 -0.00417 -0.00420 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00005 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00001 0.00001 0.00005 0.00007 0.00006 0.00003 0.00005 0.00003 0.00004 0.00006 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 -0.00006 -0.00003 -0.00008 -0.00009 -0.00006 0.00006 0.00004 0.00007 0.00004 0.00011 0.00009 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00002 -0.00007 -0.00006 -0.00036 -0.00037 -0.00034 -0.00029 -0.00029 -0.00027 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00002 -0.00002 0.00006 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00008 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00002 0.00011 -0.00002 0.00020 0.00018 0.00021 0.00002 0.00009 -0.00002 0.00000 0.00026 0.00028 0.00028 0.00026 0.00029 0.00028 0.00029 0.00031 0.00030 0.00006 0.00004 0.00009 0.00007 0.00004 0.00010 0.00002 -0.00001 0.00005 -0.00410 -0.00415 -0.00416 -0.00422 -0.00406 -0.00411 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00007 -0.00008 -0.00039 -0.00038 -0.00036 -0.00031 -0.00031 -0.00029 -0.00002 -0.00001 -0.00002 -0.00001 2.82387 1.87580 2.59377 2.56972 2.92807 2.91482 2.80221 2.08839 2.08705 2.08578 2.08447 2.08219 2.08569 2.33898 2.69363 2.70611 2.69623 2.68677 2.85998 2.65721 2.06899 2.06961 2.07131 2.09052 2.09043 2.07997 1.89068 2.06974 1.91054 1.81373 1.91616 1.94984 1.92856 1.94162 1.93766 1.93682 1.90170 1.88683 1.89806 1.90210 1.93245 1.92091 1.90259 1.90474 1.90737 1.89535 2.13215 2.03862 2.11242 2.11607 2.04270 2.12441 2.08491 2.08843 2.10984 2.09219 2.08737 2.10362 2.16483 2.02896 2.08939 1.94238 1.94268 1.91087 1.87055 1.89783 1.89827 3.15105 3.16557 3.15513 3.14245 -1.17940 3.01867 0.94044 0.00054 -3.14025 -0.00063 -3.14109 1.11163 -3.07270 -0.97830 3.11082 -1.07351 1.02090 -1.00072 1.09814 -3.09064 3.11847 -1.05733 1.01968 1.06034 -3.11545 -1.03845 -1.10398 1.00341 3.08042 -1.95376 1.18321 0.15300 -2.99321 2.33598 -0.81023 -3.14049 0.00022 0.00033 3.14104 0.00020 3.14062 3.14103 -0.00173 -0.00003 -3.14140 3.14072 -0.00065 2.09254 -2.10528 -0.00599 -1.04824 1.03712 3.13641 -0.00041 3.14096 -3.14111 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.009736 0.002604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043615e-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 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 12 13 13 13 3 21 8 12 4 5 6 14 15 16 17 18 19 11 9 11 12 10 13 10 20 22 23 24 25 26 1.4943 0.9926 1.3726 1.3598 1.5495 1.5425 1.4829 1.1051 1.1044 1.1037 1.103 1.1018 1.1037 1.2377 1.4254 1.432 1.4268 1.4218 1.5134 1.4061 1.0949 1.0952 1.0961 1.1063 1.1062 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 1 1 1 4 4 5 3 3 3 14 14 15 3 3 3 17 17 18 9 9 11 2 2 10 7 7 10 8 8 9 2 2 7 8 8 8 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13 21 12 4 5 6 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 11 12 12 10 13 13 10 20 20 9 22 22 7 23 23 24 25 26 25 26 26 108.3325 118.5878 109.4665 103.919 109.7899 111.7169 110.4959 111.2473 111.0183 110.971 108.9623 108.1071 108.7507 108.9813 110.7219 110.0579 109.0099 109.1357 109.2857 108.5938 122.1628 116.8033 121.0338 121.2415 117.0371 121.7214 119.4574 119.657 120.8856 119.8736 119.597 120.5295 124.0363 116.2523 119.7113 111.2909 111.3076 109.4863 107.1742 108.7375 108.7609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 3 6 3 6 11 6 11 7 11 18 20 18 -1 -1 -2 180.5402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3746 180.7689 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 21 21 21 12 12 8 8 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 11 11 12 12 9 9 11 11 2 2 13 13 2 2 2 10 10 10 7 7 20 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 3 3 3 8 8 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 4 5 6 10 13 7 23 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 12 9 12 9 12 10 20 10 20 2 23 2 23 9 22 9 22 24 25 26 24 25 26 8 22 8 -67.5862 172.9467 53.871 0.0301 -179.9279 -0.0351 -179.9713 63.6771 -176.0688 -56.068 178.222 -61.524 58.4769 -57.3533 62.9008 -177.0983 178.6715 -60.5823 58.418 60.7492 -178.5047 -59.5044 -63.2542 57.4919 176.4923 -111.7076 68.031 9.0046 -171.2568 134.0743 -46.1871 -179.9382 0.0112 0.018 179.9674 0.011 179.9451 179.9677 -0.0982 -0.002 -179.9888 179.954 -0.0327 119.916 -120.6015 -0.3228 -60.0418 59.4407 179.7193 -0.0223 179.9644 -179.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:13,4,5,10,9,11,6,12,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.2/rA:26ON2CCCC2C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s2;s7;s8s9;s6s7;s2s7;s8;s4;s4;s4;s5;s5;s5;s9;s1;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.720269 0.000000 1.428232 6.292472 0.000000 2.400738 7.215845 1.528300 0.000000 2.382614 6.876645 1.527514 2.511284 0.000000 2.368276 4.858164 1.473120 2.468061 2.462251 0.000000 4.772638 2.414256 4.104809 4.858535 4.851260 2.631689 0.000000 7.415618 1.351930 6.829009 7.519578 7.492816 5.356027 2.724904 0.000000 5.781161 2.795253 4.963116 5.370452 5.761681 3.550515 1.388370 2.378510 0.000000 7.066069 2.417478 6.315466 6.758632 7.063842 4.874748 2.401634 1.385593 1.390483 0.000000 3.424732 3.710809 2.674508 3.516827 3.510016 1.201388 1.430301 4.154811 2.452080 3.718812 0.000000 5.387007 1.351799 4.959675 5.951646 5.560752 3.547126 1.383587 2.297492 2.378257 2.728470 2.448280 0.000000 8.880598 2.421270 8.320566 8.996909 8.958568 6.847756 4.217103 1.492370 3.749776 2.484846 5.646724 3.653497 0.000000 2.677962 7.140856 2.177833 1.096804 3.473184 2.732937 4.810242 7.363190 5.203867 6.554554 3.592189 5.936925 8.810097 0.000000 3.366095 7.246871 2.186135 1.095519 2.789883 2.758082 4.844633 7.404191 5.146376 6.519163 3.623521 6.050667 8.854119 1.772737 0.000000 2.649771 8.243316 2.175058 1.096004 2.767434 3.422407 5.915272 8.596113 6.465454 7.853878 4.541005 6.953444 10.077558 1.756425 1.778994 0.000000 3.353135 6.887249 2.186204 2.794400 1.095743 2.749555 4.831579 7.369705 5.566085 6.843544 3.612018 5.642596 8.807147 3.808736 2.626416 3.153687 0.000000 2.644858 6.545739 2.176491 3.472814 1.096868 2.727895 4.804219 7.323333 5.887673 7.094615 3.586412 5.250074 8.749968 4.323965 3.807270 3.766218 1.773794 0.000000 2.637440 7.942789 2.174875 2.763656 1.096172 3.418594 5.909671 8.572762 6.800569 8.123509 4.536108 6.615896 10.043187 3.766312 3.141225 2.567159 1.778630 1.756172 0.000000 5.765718 3.882197 4.814181 4.915901 5.665768 3.557286 2.160097 3.366330 1.087016 2.144046 2.699772 3.376202 4.625660 4.703593 4.549763 6.001511 5.380493 5.989326 6.641674 0.000000 0.972770 6.651618 1.962284 2.532319 3.233329 2.564749 4.715874 7.275927 5.631340 6.887770 3.465519 5.369574 8.717953 2.384959 3.551669 2.867262 4.103574 3.552350 3.519055 5.586882 0.000000 7.909642 3.395550 7.091225 7.357067 7.859595 5.699249 3.388786 2.162129 2.153508 1.084790 4.601856 3.813131 2.713076 7.098867 7.015324 8.449296 7.558401 7.980285 8.899059 2.472608 7.691344 0.000000 5.041697 2.055114 4.820801 6.017124 5.303263 3.563876 2.160965 3.257272 3.379663 3.813407 2.704978 1.086163 4.476034 6.084774 6.256541 6.930077 5.534571 4.812302 6.308335 4.301383 5.112225 4.897703 0.000000 9.470825 3.144134 8.776276 9.402370 9.301891 7.313355 4.716412 2.135803 4.096264 2.792734 6.124125 4.288817 1.094569 9.285654 9.140814 10.487729 9.026517 9.117915 10.395553 4.857063 9.372604 2.760768 5.140908 0.000000 9.282334 3.144411 8.775374 9.338066 9.556877 7.312951 4.716482 2.135774 4.096157 2.792504 6.123926 4.289125 1.094656 9.028154 9.218801 10.422122 9.444247 9.421141 10.623800 4.856763 9.010986 2.760275 5.141232 1.783310 0.000000 9.193266 2.498481 8.744556 9.562535 9.320949 7.288022 4.711311 2.144909 4.523215 3.398621 6.105938 3.847535 1.095002 9.410933 9.498813 10.620560 9.237925 8.990915 10.399851 5.490143 9.062021 3.776616 4.453233 1.770934 1.770883 0.000000 2.5994811 0.2878783 0.2746766 -9.93484 -9.92443 -9.91402 -9.90860 -9.90390 -9.89215 -9.88531 -9.88453 -0.95548 -0.88228 -0.76208 -0.73503 -0.72806 -0.68168 -0.64230 -0.63493 -0.58670 -0.56801 -0.55178 -0.50381 -0.48197 -0.45774 -0.42747 -0.42132 -0.40345 -0.39793 -0.39518 -0.36797 -0.35959 -0.35332 -0.34399 -0.34116 -0.33155 -0.32668 -0.31961 -0.29192 -0.28748 -0.26063 -0.24648 -0.23318 -0.21320 -0.20568 -0.06527 -0.05916 0.01216 0.03104 0.05449 0.09122 0.09768 0.10590 0.11505 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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|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|V|V|V|V|V|V|V|V|V|V|V -18.76091 -13.99767 -9.98330 -9.94370 -9.93631 -9.93484 -9.92443 -9.91402 -9.90860 -9.90390 -9.89215 -9.88531 -9.88453 -0.95548 -0.88228 -0.76208 -0.73503 -0.72806 -0.68168 -0.64230 -0.63493 -0.58670 -0.56801 -0.55178 -0.50381 -0.48197 -0.45774 -0.42747 -0.42132 -0.40345 -0.39793 -0.39518 -0.36797 -0.35959 -0.35332 -0.34399 -0.34116 -0.33155 -0.32668 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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 1.13231 0.85947 0.94466 0.91341 1.29010 1.19748 0.97447 0.49524 0.42712 0.18713 1.15978 0.83025 0.89426 0.73994 0.99488 1.10654 0.82661 -0.02261 0.19326 0.28259 1.17440 0.81398 0.75043 0.46024 0.85482 0.85418 0.83961 0.05719 -0.00630 0.02067 1.17423 0.81426 0.72976 0.68152 0.92558 0.87675 0.92465 0.21657 0.14356 0.23720 1.17421 0.81426 0.72872 0.68563 0.92649 0.93103 0.87159 0.21584 0.22540 0.13966 1.17450 0.81367 0.75346 0.28574 0.96697 0.80266 0.80275 -0.08149 0.21590 0.18883 1.17423 0.81392 0.75955 0.36088 0.90603 0.94834 0.81582 -0.09235 -0.28139 0.21624 1.17439 0.81403 0.77156 0.33471 0.93034 0.89604 0.74878 -0.07148 0.05304 0.20973 1.17437 0.81393 0.75651 0.53684 0.94297 0.94627 0.73872 0.03435 0.17217 0.22190 1.17431 0.81406 0.75314 0.49918 0.93465 0.94334 0.77492 0.05219 0.11821 0.23677 1.17440 0.81359 0.74765 0.33504 0.96933 0.82513 0.81122 0.03563 0.23514 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AuxInfo=1/0/N:13,4,5,10,9,11,6,12,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.2/rA:26ON2CCCC2C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s2;s7;s8s9;s6s7;s2s7;s8;s4;s4;s4;s5;s5;s5;s9;s1;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.890880 0.000000 1.494300 6.366403 0.000000 2.485363 7.320899 1.549475 0.000000 2.391872 6.877110 1.542474 2.559065 0.000000 2.435614 4.927788 1.482852 2.491729 2.497169 0.000000 4.854049 2.461041 4.152278 4.922008 4.928637 2.669539 0.000000 7.575962 1.372573 6.964703 7.685604 7.642802 5.482725 2.815289 0.000000 5.834956 2.834395 5.070961 5.489580 6.002227 3.644284 1.425403 2.447484 0.000000 7.136465 2.435085 6.427947 6.894722 7.283386 4.972325 2.445469 1.421769 1.406131 0.000000 3.514185 3.755426 2.720509 3.569999 3.587166 1.237724 1.432006 4.246364 2.501114 3.771843 0.000000 5.564943 1.359808 5.024193 6.045534 5.536151 3.607858 1.426796 2.349305 2.429339 2.760728 2.488592 0.000000 9.057545 2.462300 8.475081 9.190106 9.118893 6.993853 4.328099 1.513420 3.846721 2.564096 5.758383 3.716532 0.000000 2.780733 7.285623 2.202385 1.105122 3.522217 2.742990 4.845242 7.507770 5.207255 6.599130 3.616608 6.079535 8.988097 0.000000 3.451721 7.310843 2.201256 1.104420 2.834690 2.785463 4.924616 7.589702 5.365886 6.741868 3.684674 6.091938 9.068215 1.788771 0.000000 2.687394 8.341059 2.174990 1.103744 2.779167 3.436119 5.975198 8.759375 6.586604 7.991975 4.590136 7.038658 10.267793 1.795478 1.797491 0.000000 3.378508 6.857331 2.190880 2.822364 1.103041 2.791541 4.937358 7.552305 5.913195 7.159551 3.705950 5.574526 9.001391 3.841376 2.650354 3.148148 0.000000 2.626384 6.492758 2.181536 3.512950 1.101849 2.735758 4.842000 7.419304 6.082413 7.262926 3.630017 5.171968 8.850394 4.359314 3.844230 3.780501 1.796550 0.000000 2.592565 7.953873 2.169431 2.786340 1.103694 3.439243 5.979619 8.720791 7.017951 8.328043 4.602530 6.605887 10.203069 3.790991 3.174211 2.550018 1.799727 1.791015 0.000000 5.756797 3.929259 4.927173 5.035809 5.996306 3.649779 2.185158 3.447066 1.094865 2.180937 2.741877 3.430051 4.741446 4.623287 4.853381 6.127767 5.881354 6.267678 6.936659 0.000000 0.992619 6.749621 2.037473 2.714426 3.266674 2.571728 4.689268 7.322498 5.527281 6.807167 3.459548 5.485836 8.782927 2.597663 3.727622 3.044842 4.159110 3.507526 3.535316 5.389013 0.000000 7.966043 3.416485 7.231544 7.522962 8.156368 5.819670 3.444695 2.181502 2.177429 1.095186 4.672420 3.855391 2.778691 7.132001 7.311419 8.621328 7.990788 8.221173 9.177407 2.524490 7.575411 0.000000 5.256148 2.090226 4.840936 6.070273 5.131311 3.584939 2.188012 3.323497 3.431334 3.856393 2.722245 1.096092 4.552521 6.245681 6.201667 6.970175 5.256580 4.575856 6.169940 4.350806 5.312367 4.950682 0.000000 9.687890 3.203242 8.964650 9.577976 9.555059 7.489100 4.850772 2.174873 4.215026 2.893058 6.262279 4.374657 1.106254 9.403347 9.333380 10.669677 9.316975 9.350979 10.649415 4.997711 9.453619 2.847090 5.238629 0.000000 9.443593 3.207448 8.963675 9.616734 9.745813 7.491605 4.852102 2.175048 4.213117 2.889390 6.264211 4.378526 1.106209 9.296693 9.559627 10.693147 9.702004 9.509707 10.806715 4.994603 9.061017 2.839839 5.243706 1.780501 0.000000 9.358437 2.511335 8.845412 9.706985 9.367848 7.385693 4.787043 2.147848 4.595289 3.457755 6.176946 3.870183 1.100668 9.582559 9.627017 10.757791 9.280579 8.975589 10.452116 5.580927 9.142029 3.835428 4.490102 1.793752 1.793978 0.000000 2.5151430 0.2779290 0.2644809 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4863 LenP2D= 16355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.25D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.862205567594 -555.950209281867 -0.088003714273 -556.107139758607 -0.156930476741 -556.116243155749 -0.009103397142 -556.122872672510 -0.006629516760 -556.125188570021 -0.002315897512 -556.125266300695 -0.000077730674 -556.125267667991 -0.000001367296 -556.125269205857 -0.000001537866 -556.125275294174 -0.000006088317 -556.125275489222 -0.000000195048 -556.125275445752 0.000000043470 -556.125275572376 -0.000000126624 -556.125275574585 -0.000000002210 -556.125275574882 -0.000000000296 -556.125275574920 -0.000000000038 -556.125275574940 -0.000000000020 -556.125275575 17 5.542093425168e+02 -2.704631738996e+03 8.892779729510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26133272e-02 -1.47360310e+00 -4.45770695e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017596118 0.029138567 -0.006733534 -0.003041823 0.007614593 -0.000302849 0.005620760 -0.014513527 0.016309856 -0.001483968 -0.011759786 -0.000948248 -0.003159050 0.008984408 0.005977640 -0.058960788 -0.002263166 0.002485225 -0.035176243 -0.002890931 -0.000290359 0.029203684 0.010662443 -0.000314482 0.005068085 -0.027845294 0.000865129 -0.011827164 -0.014913405 0.000553826 0.064149594 -0.000370476 0.000080127 0.010854342 0.030041394 -0.000894832 0.008196070 0.005308210 -0.000224200 0.004429963 -0.002726560 -0.005216639 0.001659468 -0.003911922 0.003610605 -0.005574535 0.003129902 0.002259455 0.002367352 -0.003988024 0.001897238 0.003537295 0.003663755 -0.000587903 -0.005686717 -0.002167834 -0.002651163 -0.005232248 -0.003196341 0.000098683 0.004159207 -0.002727354 -0.016229914 0.005097661 -0.003966610 0.000148816 -0.006422998 0.004216483 -0.000141378 0.005107825 -0.004739547 0.004276977 0.005100497 -0.005001894 -0.003895898 -0.000390152 0.004222915 -0.000132178 0.064149594 0.013843521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -556.138226006531 -556.138373787678 -0.000147781147 -556.138373125891 0.000000661787 -556.138374912629 -0.000001786738 -556.138400674766 -0.000025762138 -556.138399908608 0.000000766159 -556.138400837784 -0.000000929177 -556.138400848334 -0.000000010549 -556.138400856858 -0.000000008524 -556.138400857241 -0.000000000382 -556.138400857265 -0.000000000025 -556.138400857282 -0.000000000017 -556.138400857 12 5.532784738228e+02 -2.679633110715e+03 8.773657384455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 V V V V V V V V V V V -18.762172 -14.001752 -9.988503 -9.953560 -9.944783 -9.942706 -9.931805 -9.921538 -9.918824 -9.915285 -9.896215 -9.893674 -9.889077 -0.929441 -0.870928 -0.754435 -0.730567 -0.721328 -0.677525 -0.639299 -0.630630 -0.581703 -0.567598 -0.547215 -0.494620 -0.473713 -0.452423 -0.429906 -0.414101 -0.394876 -0.394058 -0.388631 -0.368369 -0.356281 -0.349363 -0.342107 -0.336519 -0.336025 -0.332356 -0.319897 -0.296934 -0.284376 -0.258637 -0.244366 -0.231036 -0.211330 -0.204345 -0.076108 -0.063284 0.002907 0.014684 0.050478 0.085135 0.090770 0.098934 0.110170 0.113604 0.126681 0.127562 0.130660 0.134634 0.148945 0.152403 0.153585 0.173349 0.174929 0.183559 0.188668 0.193604 0.197641 0.208004 0.214241 0.219184 0.245089 0.247643 0.254517 0.262549 0.267137 0.280939 0.284880 0.296457 0.308788 0.314743 0.322550 0.330884 0.334446 0.336444 0.346475 0.358876 0.372517 0.380184 0.387817 0.393434 0.395540 0.404194 0.416798 0.433136 0.441178 0.460911 0.471592 0.503816 0.548523 0.556624 0.575215 0.582817 0.593138 0.606121 0.642716 0.655156 0.660565 0.675272 0.706432 0.766713 0.795458 0.813597 0.847467 0.853276 0.857310 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13242 0.85938 0.95007 0.92865 1.25334 1.20989 0.95469 0.48796 0.45596 0.20892 1.15979 0.83028 0.89199 0.74759 0.98174 1.10047 0.83463 -0.02792 0.21807 0.28689 1.17451 0.81396 0.74784 0.50276 0.84201 0.86829 0.79153 0.05714 0.01239 0.02137 1.17427 0.81430 0.72881 0.68952 0.92000 0.86147 0.92508 0.21292 0.13408 0.23548 1.17425 0.81428 0.72895 0.69121 0.92185 0.91348 0.87655 0.21183 0.20323 0.15052 1.17453 0.81376 0.75465 0.32843 0.95027 0.79098 0.79592 -0.09174 0.21636 0.21047 1.17431 0.81398 0.75612 0.41436 0.89355 0.92658 0.80862 -0.10227 -0.24169 0.20579 1.17447 0.81408 0.77078 0.37149 0.91524 0.87329 0.74597 -0.07227 0.05571 0.20588 1.17442 0.81398 0.75676 0.54987 0.92979 0.92626 0.74187 0.02883 0.16670 0.22704 1.17437 0.81410 0.75319 0.52203 0.92416 0.92424 0.77292 0.04979 0.11398 0.23912 1.17444 0.81369 0.74885 0.36270 0.95504 0.82148 0.79828 0.01447 0.24572 0.21180 1.17443 0.81397 0.76407 0.56363 0.87761 0.94579 0.75294 0.20354 0.20483 0.21444 1.17419 0.81431 0.72558 0.71807 0.86468 0.94879 0.92226 0.13824 0.25591 0.20814 0.51017 0.27488 0.50847 0.27116 0.50823 0.25547 0.50912 0.28080 0.50862 0.24857 0.50833 0.26080 0.51405 0.23107 0.48850 0.17526 0.51398 0.24877 0.51497 0.22193 0.50662 0.26425 0.50667 0.26449 0.50648 0.23667 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.441286 -0.023542 0.168212 -0.695924 -0.686152 0.056367 0.350648 0.145347 -0.315513 -0.287914 -0.146475 -0.515262 -0.770171 0.214945 0.220370 0.236300 0.210079 0.242816 0.230864 0.254874 0.336238 0.237242 0.263103 0.229136 0.228847 0.256849 0.00000 1.93949621e-01 -1.38514285e+00 -1.23874782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4930 -3.5207 -0.3149 3.5689 -73.3463 -77.4636 -76.0201 -1.1055 -3.5432 2.3673 2.2637 -1.8536 -0.4101 -1.1055 -3.5432 2.3673 69.0297 1.9872 -14.5291 6.2683 -46.3584 8.5115 -8.3852 3.0918 -1.1049 -7.8424 -4660.0174 -472.6429 -215.7868 16.5935 -92.9813 -42.0517 -21.6956 36.8048 -38.7162 -921.5116 -823.4429 -125.2950 18.3231 -15.3450 -0.8284 0 -556.1384009 4.676E-9 8.211E-6 1.682989,-1.3780927,-0.3048963,-0.821882,-2.6342549,1.7600431 C01 [X(C11H13N1O1)] 0.1939496 -1.3851429 -0.1238748 @ -0.000010883 0.000012576 -0.000002190 0.000031801 -0.000005379 0.000002431 -0.000012102 -0.000008863 0.000012352 0.000004209 -0.000001432 0.000001697 0.000006679 0.000002403 -0.000014556 -0.000007513 0.000004180 0.000003915 0.000008437 0.000011597 0.000000298 -0.000009854 0.000021203 0.000000457 -0.000000264 -0.000009286 -0.000000591 -0.000002291 -0.000005759 -0.000003373 0.000015035 0.000001713 0.000000361 -0.000039261 -0.000009297 -0.000000448 0.000011748 -0.000001715 -0.000004759 0.000000996 -0.000002905 -0.000000919 -0.000000066 0.000000471 -0.000000471 -0.000002668 0.000004372 -0.000000889 0.000000803 -0.000002625 0.000004749 0.000001467 -0.000000572 0.000002737 -0.000003118 -0.000001195 0.000000812 0.000001560 0.000000027 0.000000194 0.000005761 -0.000006589 -0.000004175 0.000000661 -0.000002451 -0.000001231 0.000003230 0.000001353 -0.000001338 0.000000016 0.000000575 0.000004431 -0.000001662 -0.000004949 0.000000645 -0.000002720 0.000002549 -0.000000136 162.12379999999996 AuxInfo=1/0/N:13,4,5,10,9,11,6,12,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.2/rA:26ON2CCCC2C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s2;s7;s8s9;s6s7;s2s7;s8;s4;s4;s4;s5;s5;s5;s9;s1;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000099358 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,4,5,10,9,11,6,12,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.2/rA:26ON2CCCC2C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s2;s7;s8s9;s6s7;s2s7;s8;s4;s4;s4;s5;s5;s5;s9;s1;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21129.inp" -scrdir="/scratch/" chk=000099358-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 000099358 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000056 0.000019 0.071708 0.022287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.452226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 692.8504951867 156 364 156 47 47 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 26 26 26 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 0 162.12379999999996 AuxInfo=1/0/N:13,4,5,10,9,11,6,12,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.2/rA:26ON2CCCC2C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s2;s7;s8s9;s6s7;s2s7;s8;s4;s4;s4;s5;s5;s5;s9;s1;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.890880 0.000000 1.494300 6.366403 0.000000 2.485363 7.320899 1.549475 0.000000 2.391872 6.877111 1.542474 2.559065 0.000000 2.435614 4.927788 1.482852 2.491729 2.497169 0.000000 4.854049 2.461041 4.152278 4.922008 4.928637 2.669539 0.000000 7.575962 1.372572 6.964702 7.685603 7.642802 5.482724 2.815289 0.000000 5.834956 2.834395 5.070961 5.489580 6.002227 3.644284 1.425403 2.447484 0.000000 7.136465 2.435085 6.427948 6.894722 7.283386 4.972326 2.445469 1.421769 1.406132 0.000000 3.514186 3.755426 2.720509 3.569998 3.587167 1.237725 1.432006 4.246364 2.501113 3.771843 0.000000 5.564943 1.359808 5.024193 6.045534 5.536152 3.607859 1.426796 2.349304 2.429338 2.760728 2.488592 0.000000 9.057545 2.462300 8.475081 9.190106 9.118893 6.993854 4.328100 1.513421 3.846721 2.564096 5.758383 3.716532 0.000000 2.780732 7.285624 2.202385 1.105122 3.522217 2.742990 4.845243 7.507770 5.207256 6.599131 3.616608 6.079535 8.988098 0.000000 3.451721 7.310843 2.201256 1.104419 2.834690 2.785463 4.924616 7.589702 5.365887 6.741869 3.684674 6.091939 9.068216 1.788771 0.000000 2.687394 8.341059 2.174991 1.103745 2.779167 3.436119 5.975198 8.759375 6.586604 7.991975 4.590136 7.038658 10.267793 1.795478 1.797490 0.000000 3.378508 6.857331 2.190880 2.822364 1.103041 2.791540 4.937358 7.552304 5.913195 7.159551 3.705950 5.574526 9.001391 3.841376 2.650354 3.148148 0.000000 2.626384 6.492759 2.181536 3.512950 1.101849 2.735758 4.842000 7.419304 6.082413 7.262926 3.630017 5.171968 8.850394 4.359315 3.844230 3.780501 1.796550 0.000000 2.592566 7.953874 2.169431 2.786340 1.103694 3.439243 5.979619 8.720791 7.017952 8.328044 4.602530 6.605887 10.203070 3.790991 3.174210 2.550018 1.799727 1.791016 0.000000 5.756797 3.929258 4.927172 5.035808 5.996306 3.649779 2.185158 3.447066 1.094865 2.180937 2.741876 3.430051 4.741447 4.623287 4.853381 6.127767 5.881353 6.267677 6.936659 0.000000 0.992619 6.749622 2.037473 2.714426 3.266675 2.571728 4.689268 7.322498 5.527281 6.807168 3.459549 5.485837 8.782927 2.597663 3.727622 3.044842 4.159110 3.507526 3.535317 5.389013 0.000000 7.966042 3.416484 7.231543 7.522962 8.156368 5.819670 3.444695 2.181502 2.177429 1.095185 4.672419 3.855391 2.778691 7.132002 7.311420 8.621328 7.990787 8.221173 9.177407 2.524490 7.575411 0.000000 5.256148 2.090227 4.840935 6.070272 5.131311 3.584938 2.188012 3.323497 3.431334 3.856394 2.722245 1.096092 4.552522 6.245681 6.201668 6.970175 5.256580 4.575855 6.169940 4.350806 5.312367 4.950682 0.000000 9.687889 3.203241 8.964650 9.577976 9.555059 7.489100 4.850772 2.174873 4.215025 2.893058 6.262278 4.374657 1.106254 9.403347 9.333381 10.669677 9.316974 9.350979 10.649415 4.997711 9.453620 2.847090 5.238630 0.000000 9.443592 3.207447 8.963675 9.616733 9.745814 7.491605 4.852102 2.175048 4.213117 2.889390 6.264211 4.378526 1.106209 9.296694 9.559627 10.693147 9.702004 9.509707 10.806715 4.994603 9.061017 2.839838 5.243707 1.780502 0.000000 9.358437 2.511335 8.845412 9.706985 9.367849 7.385693 4.787043 2.147848 4.595289 3.457755 6.176946 3.870183 1.100668 9.582560 9.627017 10.757791 9.280579 8.975589 10.452116 5.580927 9.142030 3.835428 4.490103 1.793752 1.793978 0.000000 C11H13NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,4,5,10,9,11,6,12,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.2,7.2,8.3,9.3,10.3,12.2/rA:26ON2CCCC2C3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;;s2;s7;s8s9;s6s7;s2s7;s8;s4;s4;s4;s5;s5;s5;s9;s1;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5151431 0.2779290 0.2644809 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= 5460 NPrTT= 27807 LenC2= 4863 LenP2D= 16355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.25D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.892835250510 -555.964110307760 -0.071275057251 -556.112227871869 -0.148117564109 -556.127351148373 -0.015123276504 -556.134570437834 -0.007219289461 -556.138266453840 -0.003696016006 -556.138404231413 -0.000137777573 -556.138405462025 -0.000001230612 -556.138406864049 -0.000001402024 -556.138391410536 0.000015453513 -556.138391555641 -0.000000145105 -556.138391543901 0.000000011740 -556.138391619887 -0.000000075986 -556.138391622880 -0.000000002993 -556.138391623099 -0.000000000219 -556.138391623166 -0.000000000067 -556.138391623169 -0.000000000002 -556.138391623 17 5.532785253105e+02 -2.679633281696e+03 8.773658695755e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930982. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.32D-15 1.23D-09 XBig12= 5.27D+02 1.80D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 2.16D+02 3.20D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 1.25D+00 1.01D-01. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 4.42D-04 2.38D-03. 42 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 4.65D-08 1.56D-05. 7 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 3.59D-12 1.85D-07. 1 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 8.53D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 362 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.024 3.940 112.774 -0.017 0.024 78.832 413.425 9.440 215.450 -6.122 -3.971 123.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT897.800S 2017-06-28T10:23:33.000+02:00 -18.76218 -14.00175 -9.98850 -9.95357 -9.94478 -9.94270 -9.93180 -9.92154 -9.91881 -9.91527 -9.89621 -9.89367 -9.88908 -0.92945 -0.87093 -0.75443 -0.73057 -0.72133 -0.67752 -0.63930 -0.63063 -0.58170 -0.56760 -0.54721 -0.49462 -0.47371 -0.45242 -0.42990 -0.41410 -0.39488 -0.39406 -0.38863 -0.36837 -0.35628 -0.34936 -0.34211 -0.33652 -0.33602 -0.33235 -0.31990 -0.29694 -0.28437 -0.25863 -0.24436 -0.23104 -0.21133 -0.20434 -0.07611 -0.06328 0.00291 0.01469 0.05048 0.08515 0.09078 0.09893 0.11017 0.11361 0.12669 0.12756 0.13067 0.13463 0.14895 0.15240 0.15359 0.17336 0.17493 0.18356 0.18867 0.19361 0.19765 0.20802 0.21424 0.21919 0.24510 0.24766 0.25452 0.26256 0.26718 0.28094 0.28488 0.29648 0.30878 0.31476 0.32257 0.33089 0.33444 0.33647 0.34647 0.35885 0.37251 0.38018 0.38782 0.39343 0.39554 0.40419 0.41680 0.43311 0.44117 0.46090 0.47158 0.50383 0.54849 0.55661 0.57523 0.58281 0.59313 0.60610 0.64273 0.65512 0.66055 0.67526 0.70645 0.76668 0.79544 0.81359 0.84747 0.85329 0.85731 0.90318 0.90991 0.91585 0.93308 0.94201 0.96436 1.00747 1.03645 1.04930 1.06010 1.06153 1.08274 1.10262 1.10918 1.13242 1.13814 1.15910 1.20328 1.24007 1.26997 1.27888 1.28339 1.36195 1.45570 1.66789 22.30748 22.43900 22.52331 22.56208 22.58709 22.62068 22.63120 22.63486 22.67236 22.73056 22.84645 31.52691 41.51165 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.441269 -0.023488 0.168045 -0.695847 -0.686057 0.056469 0.350759 0.145162 -0.315486 -0.287900 -0.146556 -0.515294 -0.770121 0.214936 0.220358 0.236278 0.210060 0.242807 0.230847 0.254870 0.336241 0.237238 0.263109 0.229137 0.228850 0.256853 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.105028 -0.023488 0.168045 -0.024275 -0.002342 0.056469 0.350759 0.145162 -0.060616 -0.050663 -0.146556 -0.252185 -0.055281 0.00000 1.89510228e-01 1.37790350e+00 -1.92492696e-01 2.32023826e+02 3.94035376e+00 1.12773767e+02 -1.66900859e-02 2.37216359e-02 7.88324872e+01 -34.1610 -7.2364 -4.8841 -0.0005 -0.0003 -0.0003 2.2823 10.4359 47.6121 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 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|A|A|A|A|A|A|A|A|A|A|A|A -34.1500 10.2924 47.6120 48.6104 112.8065 143.4745 190.1559 222.0454 241.7439 253.4110 309.8816 330.4385 343.7031 369.1048 397.7884 411.9415 453.4381 483.1976 517.5774 547.6344 561.3350 615.8992 635.7295 744.8005 756.6112 811.2147 851.3767 863.2163 925.7840 935.6718 938.3620 976.9771 981.6486 998.7002 1005.6186 1047.6179 1099.6017 1136.1207 1148.1029 1186.1188 1248.4715 1278.2444 1294.4773 1300.7028 1322.4477 1354.6204 1372.7142 1391.1262 1391.5983 1448.3534 1451.6626 1457.6289 1469.0968 1469.2687 1476.8160 1481.9595 1533.4373 1588.4711 2248.4564 2982.6079 2985.6883 3002.2235 3059.5344 3085.2908 3096.9929 3106.6300 3116.2202 3118.9035 3135.8473 3138.0779 3162.2040 3542.2258 1.0424 3.6304 4.0995 4.2650 3.7124 3.7388 1.0541 3.0378 4.0749 1.2033 1.1619 2.8515 2.3808 3.3079 3.7523 3.1853 3.6496 5.2555 3.9990 5.5772 5.1730 4.3998 7.9713 2.9976 5.0905 4.7450 1.4200 3.7042 1.5235 1.5023 2.2925 1.5099 1.3431 1.3045 2.9244 1.5940 1.5956 1.3333 2.1315 2.7278 2.8264 2.4894 1.7608 4.4622 2.2659 2.4896 1.2133 1.2525 1.2097 1.3426 1.0549 1.0480 1.0741 1.0470 1.3662 1.3589 4.5378 6.3317 11.9822 1.0384 1.0348 1.0347 1.0972 1.1000 1.1010 1.1003 1.1010 1.0980 1.0922 1.0885 1.0982 1.0661 0.0007 0.0002 0.0055 0.0059 0.0278 0.0453 0.0225 0.0882 0.1403 0.0455 0.0657 0.1834 0.1657 0.2655 0.3498 0.3185 0.4421 0.7230 0.6312 0.9855 0.9604 0.9833 1.8981 0.9797 1.7170 1.8397 0.6064 1.6263 0.7693 0.7749 1.1893 0.8491 0.7625 0.7666 1.7424 1.0307 1.1367 1.0140 1.6554 2.2611 2.5956 2.3965 1.7384 4.4479 2.3347 2.6916 1.3470 1.4281 1.3803 1.6593 1.3098 1.3119 1.3658 1.3317 1.7556 1.7584 6.2868 9.4130 35.6907 5.4425 5.4348 5.4948 6.0510 6.1690 6.2217 6.2565 6.2993 6.2928 6.3282 6.3157 6.4703 7.8812 0.1878 0.1926 0.2868 0.1545 0.2324 1.4657 4.0821 0.9562 0.9633 6.7371 145.2532 2.4091 43.6624 4.2257 0.1091 12.2835 5.7169 10.7294 3.7074 8.3138 9.4952 5.1195 1.6776 3.9240 8.2668 6.6621 32.3075 28.9129 1.1433 2.7283 23.8508 6.2962 0.6806 1.1865 6.8659 10.3861 64.7789 17.1883 38.1233 67.8887 1.4046 15.9220 1.9515 1.8420 119.3172 16.5542 23.5242 14.0744 18.3183 40.4991 7.4794 2.3385 6.4099 18.6613 55.2613 25.7750 24.2441 15.9622 2.2276 22.9492 18.3535 17.0713 19.1751 27.9880 12.7696 43.7037 20.8353 9.0807 15.1769 8.4452 11.0048 11.0358 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 -0.07 -0.51 -0.32 0.07 0.48 -0.35 0.00 0.02 0.51 -0.01 0.16 0.05 0.00 -0.01 -0.18 0.00 0.00 0.00 0.01 -0.03 -0.18 0.00 -0.13 0.12 0.00 -0.01 0.00 0.00 -0.01 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