Gaussian 09 GINC-KIMIK2028 CBGUSER 000198418 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 234.95617 0 1 AuxInfo=1/0/N:9,8,6,5,7,1,4,3,2/rA:18IOOOCCCCCHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s4s5;s1s7;s5;s6;s6;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30372.inp" -scrdir="/scratch/" chk=000198418.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 5 7 6 7 8 18 6 8 10 11 12 9 13 14 15 16 17 2.1405 1.4482 1.4453 1.4501 1.4306 1.429 0.9797 1.5396 1.5379 1.1106 1.1021 1.1025 1.5206 1.108 1.1051 1.1063 1.1017 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 2 2 2 6 6 8 3 3 3 5 5 11 2 2 2 3 3 9 4 4 4 5 5 14 1 1 1 7 7 16 2 3 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 7 7 18 6 8 10 8 10 10 5 11 12 11 12 12 3 9 13 9 13 13 5 14 15 14 15 15 7 16 17 16 17 17 109.641 109.4292 110.6793 104.8507 107.4883 104.494 114.5324 113.0467 111.515 105.1992 107.7864 104.4916 114.2662 114.1591 110.1342 105.6494 108.5329 106.8904 111.6977 107.3949 116.0813 109.4529 110.9879 103.4025 110.8285 112.9265 109.0296 111.4529 107.1132 107.4193 111.7865 110.872 107.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 7 7 7 6 6 6 18 18 18 2 2 2 8 8 8 10 10 10 2 2 2 6 6 6 10 10 10 2 2 2 3 3 3 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 7 7 7 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 8 10 3 9 13 5 11 12 2 9 13 5 14 15 3 11 12 3 11 12 3 11 12 4 14 15 4 14 15 4 14 15 1 16 17 1 16 17 1 16 17 -12.1664 110.1041 -131.3014 21.8844 -98.0397 136.0592 15.5815 -106.7222 136.1296 -23.1736 94.6482 -136.9988 -75.0553 47.5866 164.3568 -1.9622 116.0522 -115.9201 -119.528 -1.5136 126.5141 111.2536 -130.732 -2.7043 164.8878 42.151 -80.5113 -79.0599 158.2032 35.541 50.9172 -71.8196 165.5181 -154.8996 85.2623 -35.291 89.0227 -30.8154 -151.3687 -34.5504 -154.3885 85.0582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 12604 LenC2= 2513 LenP2D= 9193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.39D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00318 0.00423 0.00926 0.01244 0.03963 0.04359 0.04664 0.04920 0.04992 0.05384 0.05585 0.05683 0.05945 0.07752 0.08151 0.09263 0.10842 0.11063 0.11274 0.12825 0.13386 0.13814 0.15114 0.15984 0.16339 0.17035 0.20462 0.21007 0.22293 0.23098 0.26640 0.28329 0.28904 0.30530 0.32556 0.32848 0.33078 0.33131 0.33360 0.33411 0.33471 0.33600 0.36047 0.36750 0.38457 0.43585 0.51368 RFO step: Lambda=-2.40090349D-08. 1 2 0.00038898 0.00000013 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 4.18109 2.82354 2.81658 2.80116 2.74952 2.78133 1.87126 2.92219 2.90105 2.09481 2.09430 2.07528 2.89726 2.08387 2.09354 2.08329 2.07889 2.07784 1.88008 1.84462 1.91081 1.81573 1.89387 1.87662 1.99809 1.93531 1.93611 1.80326 1.94080 1.86257 1.94282 1.99581 1.91450 1.85980 1.85229 1.91172 1.99835 1.87515 1.96285 1.92880 1.95324 1.83677 1.92374 1.92293 1.89632 1.95102 1.85087 1.83599 1.96096 1.92751 1.93233 0.19262 2.32691 -1.86098 0.19408 -1.94274 2.21738 0.63312 -1.45263 2.74321 -0.52204 1.51995 -2.56973 -1.29542 0.85568 2.91221 -0.49968 1.58467 -2.51676 -2.56362 -0.47926 1.70248 1.51289 -2.68594 -0.50419 -3.12413 0.99093 -1.10167 -1.10503 3.01003 0.91743 1.10123 -1.06689 3.12369 -3.01163 1.19298 -0.97389 1.22526 -0.85331 -3.02018 -0.92163 -3.00021 1.11611 -0.00002 0.00000 -0.00006 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00003 -0.00027 0.00000 0.00018 0.00006 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00008 -0.00010 0.00001 -0.00004 0.00014 -0.00002 -0.00009 0.00004 -0.00002 0.00002 0.00002 0.00004 -0.00006 0.00005 -0.00005 -0.00001 0.00018 0.00006 -0.00012 -0.00010 -0.00001 -0.00008 -0.00002 0.00001 0.00007 0.00001 0.00001 0.00002 0.00005 -0.00005 -0.00001 0.00009 -0.00010 -0.00016 -0.00022 -0.00018 0.00019 0.00023 0.00010 0.00002 0.00007 0.00010 -0.00013 0.00003 -0.00015 0.00024 0.00025 0.00026 0.00006 0.00007 -0.00001 -0.00003 -0.00003 -0.00011 0.00004 0.00004 -0.00004 -0.00013 -0.00010 -0.00016 -0.00014 -0.00011 -0.00017 -0.00018 -0.00015 -0.00021 0.00050 0.00043 0.00051 0.00045 0.00038 0.00046 0.00069 0.00062 0.00070 -0.00024 0.00001 -0.00011 -0.00002 0.00011 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00011 0.00003 -0.00008 -0.00008 -0.00001 0.00004 0.00015 -0.00008 -0.00003 -0.00001 0.00003 0.00002 -0.00007 0.00000 0.00002 -0.00009 0.00002 0.00011 -0.00005 0.00000 0.00001 0.00007 0.00004 -0.00012 -0.00002 0.00005 -0.00002 0.00000 -0.00009 0.00013 0.00006 -0.00010 0.00000 0.00016 0.00029 0.00027 -0.00016 -0.00006 -0.00015 0.00005 0.00012 0.00006 0.00008 0.00001 0.00000 0.00023 0.00028 0.00020 -0.00012 -0.00011 -0.00014 -0.00014 -0.00013 -0.00016 -0.00015 -0.00015 -0.00017 0.00003 -0.00005 -0.00004 0.00002 -0.00006 -0.00006 0.00001 -0.00007 -0.00006 0.00007 0.00014 0.00017 0.00020 0.00027 0.00029 0.00023 0.00030 0.00032 -0.00018 -0.00001 -0.00038 -0.00002 0.00029 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00020 -0.00007 -0.00007 -0.00011 0.00013 0.00002 0.00005 -0.00004 -0.00005 0.00001 0.00005 0.00006 -0.00013 0.00005 -0.00003 -0.00009 0.00020 0.00017 -0.00017 -0.00011 0.00001 -0.00001 0.00002 -0.00011 0.00005 0.00006 -0.00001 0.00003 -0.00004 0.00007 0.00005 -0.00001 -0.00010 0.00000 0.00006 0.00009 0.00003 0.00017 -0.00006 0.00007 0.00019 0.00016 -0.00005 0.00004 -0.00015 0.00046 0.00053 0.00046 -0.00005 -0.00005 -0.00016 -0.00017 -0.00016 -0.00027 -0.00011 -0.00011 -0.00022 -0.00010 -0.00015 -0.00020 -0.00012 -0.00017 -0.00022 -0.00017 -0.00022 -0.00027 0.00058 0.00058 0.00068 0.00065 0.00065 0.00075 0.00092 0.00092 0.00102 4.18091 2.82353 2.81620 2.80114 2.74982 2.78135 1.87126 2.92220 2.90105 2.09481 2.09433 2.07527 2.89728 2.08389 2.09354 2.08328 2.07892 2.07786 1.88029 1.84455 1.91075 1.81561 1.89400 1.87664 1.99814 1.93528 1.93607 1.80327 1.94085 1.86263 1.94269 1.99586 1.91447 1.85971 1.85249 1.91189 1.99818 1.87505 1.96285 1.92878 1.95325 1.83666 1.92378 1.92300 1.89631 1.95105 1.85083 1.83607 1.96101 1.92750 1.93223 0.19262 2.32698 -1.86089 0.19411 -1.94258 2.21733 0.63318 -1.45244 2.74337 -0.52209 1.52000 -2.56988 -1.29496 0.85621 2.91267 -0.49973 1.58462 -2.51692 -2.56378 -0.47943 1.70221 1.51278 -2.68605 -0.50441 -3.12423 0.99078 -1.10187 -1.10515 3.00986 0.91720 1.10106 -1.06711 3.12342 -3.01105 1.19356 -0.97321 1.22591 -0.85266 -3.01943 -0.92071 -2.99929 1.11713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.001606 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.478045e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 5 7 6 7 8 18 6 8 10 11 12 9 13 14 15 16 17 2.2125 1.4942 1.4905 1.4823 1.455 1.4718 0.9902 1.5464 1.5352 1.1085 1.1083 1.0982 1.5332 1.1027 1.1079 1.1024 1.1001 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 8 2 2 2 6 6 8 3 3 3 5 5 11 2 2 2 3 3 9 4 4 4 5 5 14 1 1 1 7 7 16 2 3 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 7 7 18 6 8 10 8 10 10 5 11 12 11 12 12 3 9 13 9 13 13 5 14 15 14 15 15 7 16 17 16 17 17 107.7209 105.6888 109.4816 104.0335 108.5109 107.5227 114.4819 110.8852 110.9312 103.3192 111.1996 106.7174 111.3156 114.3514 109.6929 106.5586 106.1281 109.5333 114.4969 107.4383 112.4628 110.512 111.9121 105.2392 110.2219 110.176 108.6511 111.7852 106.0471 105.1946 112.3547 110.4381 110.7143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 7 7 7 6 6 6 18 18 18 2 2 2 8 8 8 10 10 10 2 2 2 6 6 6 10 10 10 2 2 2 3 3 3 13 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 7 7 7 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 8 10 3 9 13 5 11 12 2 9 13 5 14 15 3 11 12 3 11 12 3 11 12 4 14 15 4 14 15 4 14 15 1 16 17 1 16 17 1 16 11.0363 133.3222 -106.6262 11.12 -111.3111 127.0467 36.2749 -83.2295 157.1744 -29.9107 87.0869 -147.2346 -74.2223 49.027 166.8572 -28.6295 90.7951 -144.1999 -146.8845 -27.4598 97.5452 86.6822 -153.8932 -28.8882 -178.9995 56.7763 -63.1211 -63.3137 172.4621 52.5647 63.0959 -61.1283 178.9743 -172.5534 68.3528 -55.7996 70.2025 -48.8913 -173.0437 -52.8054 -171.8992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.95617 AuxInfo=1/0/N:9,8,6,5,7,1,4,3,2/rA:18IOOOCCCCCHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s4s5;s1s7;s5;s6;s6;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.292351 0.000000 3.696995 2.291484 0.000000 6.979191 3.648974 4.441565 0.000000 5.215764 1.448247 2.375700 2.423017 0.000000 4.883578 2.368707 1.450131 3.178011 1.539607 0.000000 3.045463 1.445266 1.430605 4.575358 2.365016 2.351529 0.000000 5.683763 2.408570 3.520050 1.429007 1.537906 2.588779 3.334470 0.000000 2.140515 2.407914 2.442816 4.885768 3.212971 3.210284 1.520594 3.554172 0.000000 6.131972 2.033680 3.095711 2.643757 1.110564 2.223168 3.135882 2.202559 4.197100 0.000000 4.977460 3.129174 2.072167 3.071262 2.231520 1.102093 2.975877 2.660666 3.361138 3.047221 0.000000 5.700768 3.127592 2.029430 3.664759 2.230554 1.102518 3.143942 3.399689 4.202880 2.426127 1.807391 0.000000 3.079093 2.060821 2.054764 5.527905 3.185508 3.184281 1.108001 4.302462 2.240831 3.704775 3.938754 3.738380 0.000000 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-0.07572 -0.28323 -0.35837 -0.13227 -0.11151 0.05168 -0.21490 -0.12606 -0.19797 -0.20072 -0.04479 0.35009 -0.07355 0.03677 -0.02253 -0.26273 0.21027 0.05359 0.34819 -0.82322 0.52182 -0.88968 -1.11097 0.16224 1.04157 -0.24000 0.18925 -0.24500 0.44136 -0.00578 0.12218 -0.19704 0.19097 0.14642 -0.40547 -0.05056 0.03712 0.20887 -0.26491 0.10026 0.19054 -0.09571 -0.01256 -0.00275 0.02094 -0.00965 0.02859 -0.03258 0.00211 -0.01100 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 11 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|11 H 1S|2S|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 1.03451 0.95289 0.70832 1.07032 1.06343 0.28977 0.84800 0.85707 0.01954 0.03473 0.03376 1.13236 0.85935 0.94536 0.90035 0.94303 1.19091 1.29844 0.13648 0.41505 0.44518 1.13234 0.85938 0.94639 0.88911 1.03975 1.04847 1.35047 0.26412 0.24963 0.45162 1.13229 0.85955 0.94346 0.89350 1.00119 1.27070 1.19005 0.23230 0.48329 0.41925 1.17447 0.81400 0.75641 0.51924 0.82172 0.82047 0.91389 0.09265 0.04081 0.12063 1.17440 0.81415 0.75257 0.60154 0.69726 0.93572 0.97091 0.04610 0.14242 0.21576 1.17461 0.81396 0.77758 0.46620 0.81516 0.72365 0.94392 0.06377 0.02601 0.14881 1.17441 0.81421 0.75131 0.59931 0.75853 0.90872 0.92970 0.08534 0.17187 0.16668 1.17441 0.81415 0.72735 0.81932 0.75815 0.95797 0.91599 0.16310 0.27713 0.17869 0.51525 0.24519 0.51606 0.25386 0.51540 0.24951 0.51293 0.21197 0.51505 0.26236 0.51545 0.27197 0.50762 0.19744 0.50427 0.18939 0.49295 0.16253 -2.9828 0.7336 -0.7597 3.1642 -70.5948 -70.3860 -70.7759 -0.2525 4.6689 1.8303 -0.0092 0.1996 -0.1903 -0.2525 4.6689 1.8303 -174.8235 -18.5060 -60.5259 -61.4734 3.7991 -51.1777 -45.8672 -8.6321 -17.8291 -5.8662 -2337.1054 -360.5246 -340.4584 -204.0340 -59.5799 -157.9702 -51.6120 -145.5686 -54.7290 -507.9599 -520.0383 -121.1943 -13.8000 -47.4696 -56.1773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.95617 AuxInfo=1/0/N:9,8,6,5,7,1,4,3,2/rA:18IOOOCCCCCHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s4s5;s1s7;s5;s6;s6;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.446181 0.000000 3.588707 2.361052 0.000000 7.236745 3.767013 4.461372 0.000000 5.309615 1.494152 2.375836 2.471125 0.000000 4.655650 2.396717 1.482312 3.063276 1.546357 0.000000 3.124705 1.490468 1.454985 4.736121 2.410330 2.341078 0.000000 6.177561 2.458805 3.712047 1.471816 1.535170 2.591429 3.591825 0.000000 2.212535 2.416952 2.513464 5.282582 3.367623 3.160448 1.533166 4.078529 0.000000 6.083552 2.111561 2.862272 2.769115 1.108526 2.200511 3.032747 2.191229 4.252305 0.000000 4.515448 2.924355 2.147927 3.061275 2.205757 1.108254 2.805545 2.672511 3.073901 3.091147 0.000000 5.449208 3.321348 2.083215 3.219346 2.235549 1.098190 3.253862 3.203935 4.185893 2.447873 1.804024 0.000000 3.229914 2.129933 2.072356 5.640201 3.200383 3.232375 1.102738 4.483590 2.204221 3.538382 3.839553 3.979723 0.000000 6.745868 2.682924 4.462968 2.147226 2.181706 3.536965 4.065709 1.107854 4.557150 2.543315 3.719489 4.159667 4.809158 0.000000 5.737365 2.731954 3.842733 2.057809 2.177050 2.795565 3.620940 1.102429 3.677060 3.102881 2.452288 3.574695 4.627788 1.795513 0.000000 2.729686 2.758001 2.746668 4.766148 3.301432 2.930115 2.200865 3.702071 1.100100 4.334392 2.472990 3.958475 3.123676 4.329301 3.073323 0.000000 2.716538 2.624407 3.446069 5.709948 3.845197 4.009387 2.176452 4.360827 1.099548 4.689795 3.947288 5.074725 2.578027 4.591970 3.935142 1.809676 0.000000 7.893537 4.101884 4.872192 0.990230 2.772090 3.544167 5.171711 2.029512 5.922651 2.667821 3.790205 3.522320 5.955676 2.361783 2.883153 5.535023 6.319541 0.000000 3.1881531 0.3118297 0.3096851 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 12604 LenC2= 2504 LenP2D= 9114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.62D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -432.333515464969 -432.350771118097 -0.017255653128 -432.458840661261 -0.108069543164 -432.460627586705 -0.001786925443 -432.462467812381 -0.001840225676 -432.462557309355 -0.000089496974 -432.462567774202 -0.000010464847 -432.462568291305 -0.000000517103 -432.462568401774 -0.000000110469 -432.462568405487 -0.000000003713 -432.462568406265 -0.000000000778 -432.462568406293 -0.000000000028 -432.462568406287 0.000000000006 -432.462568406 13 4.230513889963e+02 -1.931514227986e+03 6.143459256659e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18981816. IVT= 55537 IEndB= 55537 NGot= 939524096 MDV= 921495550 LenX= 921495550 LenY= 921483228 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.17352427e+00 2.88619633e-01 -2.98873693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018230242 -0.000362964 0.003753345 0.004162996 0.020087167 -0.015053428 0.021802929 -0.015652676 -0.006579618 -0.021044216 -0.013165531 0.013107107 -0.009485446 0.006035441 0.002244077 -0.004455577 -0.014688257 0.001077983 0.003802941 0.000649936 -0.008256129 0.002308329 0.001107072 0.000824234 -0.009018427 0.011793988 0.007585250 -0.003327311 -0.002174071 0.006386362 -0.008134690 0.000818659 0.002226310 -0.005768438 0.000450212 0.003098503 0.003242860 0.003634183 0.006750251 0.004348749 0.002385175 -0.002798309 0.005433668 0.001354985 -0.004454280 0.000120587 -0.002510870 -0.001237423 0.003405229 -0.000760796 -0.003079424 -0.005624425 0.000998349 -0.005594812 0.021802929 0.008277491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -432.475012843810 -432.475030372641 -0.000017528831 -432.475029037793 0.000001334848 -432.475031132713 -0.000002094920 -432.475031147955 -0.000000015242 -432.475031158521 -0.000000010566 -432.475031158762 -0.000000000241 -432.475031158789 -0.000000000026 -432.475031158787 0.000000000001 -432.475031159 9 4.225837502282e+02 -1.914026144296e+03 6.059370621367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18979707. IVT= 55537 IEndB= 55537 NGot= 939524096 MDV= 921495550 LenX= 921495550 LenY= 921483228 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= 5995 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 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 -18.791397 -18.790462 -18.781400 -10.018664 -9.975398 -9.965003 -9.964773 -9.952630 -1.004458 -0.947225 -0.915878 -0.745515 -0.695158 -0.640262 -0.611723 -0.563373 -0.554710 -0.486779 -0.472527 -0.446232 -0.426443 -0.420711 -0.413068 -0.390109 -0.372406 -0.358972 -0.329961 -0.318423 -0.299171 -0.295420 -0.249397 -0.237830 -0.231532 -0.227373 -0.224416 -0.076173 0.001187 0.030078 0.038204 0.042435 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16 H 1S 2S 17 H 1S 2S 18 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|11 H 1S|2S|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 1.03571 0.95065 0.74265 1.02733 1.05879 0.38719 0.78896 0.86124 0.02244 0.03472 0.03608 1.13247 0.85926 0.95127 0.92264 0.92436 1.12253 1.33911 0.17149 0.38761 0.47618 1.13245 0.85928 0.95434 0.90737 1.06880 1.03632 1.29264 0.29876 0.25926 0.42440 1.13237 0.85949 0.94830 0.90849 1.07309 1.21003 1.14753 0.31189 0.44835 0.39553 1.17451 0.81403 0.75465 0.52207 0.80724 0.79577 0.93348 0.05165 0.05378 0.13885 1.17443 0.81414 0.75082 0.61080 0.72060 0.94387 0.92310 0.06077 0.17069 0.16611 1.17465 0.81396 0.77345 0.49323 0.79302 0.70488 0.96125 0.02867 0.04092 0.15111 1.17443 0.81421 0.74761 0.61227 0.79785 0.84824 0.93704 0.11677 0.11933 0.19303 1.17447 0.81417 0.73105 0.80685 0.74685 0.93293 0.91726 0.18600 0.26159 0.18465 0.51656 0.25568 0.51346 0.27397 0.51384 0.23842 0.51530 0.22121 0.51355 0.26236 0.51455 0.26377 0.50870 0.20411 0.50554 0.18834 0.48904 0.16710 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O O C C C C C H H H H H H H H H 0.054243 -0.286930 -0.233615 -0.435088 -0.046032 -0.335337 0.064863 -0.360785 -0.755819 0.227759 0.212570 0.247739 0.263490 0.224082 0.221673 0.287199 0.306124 0.343864 0.00000 -1.20316461e+00 3.37980167e-01 -3.16094598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0581 0.8591 -0.8034 3.2765 -70.4038 -70.7271 -70.5126 2.2050 5.4421 1.6325 0.1440 -0.1793 0.0353 2.2050 5.4421 1.6325 -194.6850 21.6843 -59.5042 -59.8627 8.9799 -53.2952 -49.3544 9.1930 -16.0313 -8.3146 -2668.1706 -293.3223 -312.9147 -60.6638 -49.6260 2.1037 -0.9344 -146.5194 -2.3100 -523.5802 -566.3935 -108.7709 6.2935 -42.5277 -7.5783 0 -432.4750312 5.282E-9 2.423E-5 0.1070547,-0.1332725,0.0262178,1.6393698,4.046094,1.2136998 C01 [X(C5H9I1O3)] -1.2031646 0.3379802 -0.3160946 @ -0.000023704 0.000003702 0.000000783 0.000054623 -0.000057473 0.000002158 -0.000026140 -0.000043587 -0.000006544 -0.000000400 0.000005140 0.000013084 -0.000019105 0.000023439 0.000018463 0.000021702 -0.000011284 -0.000033063 -0.000039310 0.000115388 -0.000014624 -0.000004503 -0.000008199 -0.000014647 0.000044258 -0.000026302 -0.000000158 -0.000001355 -0.000001465 0.000000894 -0.000006162 0.000004933 0.000007287 -0.000000287 0.000001380 0.000000560 0.000010863 -0.000006027 0.000002755 0.000002364 0.000005044 0.000007142 -0.000007427 -0.000006207 0.000005126 0.000005510 -0.000002236 0.000012424 -0.000016308 0.000004713 0.000003680 0.000005382 -0.000000960 -0.000005320 234.95617 AuxInfo=1/0/N:9,8,6,5,7,1,4,3,2/rA:18IOOOCCCCCHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s4s5;s1s7;s5;s6;s6;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000198418 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9IO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.95617 0 1 AuxInfo=1/0/N:9,8,6,5,7,1,4,3,2/rA:18IOOOCCCCCHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s4s5;s1s7;s5;s6;s6;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6418.inp" -scrdir="/scratch/" chk=000198418-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 000198418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 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 (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| 0.000149 0.000057 0.135584 0.040579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.895044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 453.0302978038 109 247 109 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.95617 AuxInfo=1/0/N:9,8,6,5,7,1,4,3,2/rA:18IOOOCCCCCHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s4s5;s1s7;s5;s6;s6;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.446181 0.000000 3.588708 2.361052 0.000000 7.236745 3.767013 4.461372 0.000000 5.309615 1.494152 2.375836 2.471124 0.000000 4.655650 2.396718 1.482312 3.063275 1.546357 0.000000 3.124705 1.490468 1.454985 4.736120 2.410330 2.341078 0.000000 6.177561 2.458805 3.712047 1.471815 1.535170 2.591429 3.591825 0.000000 2.212536 2.416951 2.513465 5.282582 3.367622 3.160448 1.533166 4.078529 0.000000 6.083553 2.111562 2.862273 2.769114 1.108526 2.200510 3.032748 2.191229 4.252305 0.000000 4.515448 2.924355 2.147928 3.061274 2.205756 1.108254 2.805544 2.672511 3.073901 3.091146 0.000000 5.449209 3.321348 2.083215 3.219346 2.235549 1.098190 3.253862 3.203936 4.185892 2.447873 1.804023 0.000000 3.229914 2.129933 2.072356 5.640201 3.200383 3.232375 1.102738 4.483590 2.204221 3.538382 3.839552 3.979722 0.000000 6.745868 2.682925 4.462969 2.147225 2.181705 3.536965 4.065710 1.107854 4.557150 2.543315 3.719489 4.159666 4.809158 0.000000 5.737365 2.731954 3.842733 2.057808 2.177049 2.795564 3.620940 1.102429 3.677060 3.102880 2.452287 3.574694 4.627788 1.795513 0.000000 2.729686 2.758001 2.746668 4.766147 3.301432 2.930115 2.200865 3.702071 1.100100 4.334392 2.472990 3.958475 3.123676 4.329301 3.073323 0.000000 2.716538 2.624407 3.446069 5.709948 3.845197 4.009387 2.176452 4.360827 1.099548 4.689796 3.947288 5.074725 2.578028 4.591970 3.935141 1.809676 0.000000 7.893537 4.101885 4.872193 0.990230 2.772091 3.544167 5.171711 2.029512 5.922651 2.667821 3.790204 3.522321 5.955676 2.361783 2.883152 5.535023 6.319541 0.000000 C5H9IO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.95617 AuxInfo=1/0/N:9,8,6,5,7,1,4,3,2/rA:18IOOOCCCCCHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s4s5;s1s7;s5;s6;s6;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 3.1881524 0.3118297 0.3096851 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= 2556 NPrTT= 12604 LenC2= 2504 LenP2D= 9114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 4.62D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -432.356627075775 -432.368699845863 -0.012072770088 -432.470091555627 -0.101391709764 -432.472345246619 -0.002253690992 -432.474853529499 -0.002508282881 -432.475057630077 -0.000204100578 -432.475073360150 -0.000015730073 -432.475075385884 -0.000002025733 -432.475075542127 -0.000000156243 -432.475075554389 -0.000000012262 -432.475075555224 -0.000000000835 -432.475075555388 -0.000000000163 -432.475075555395 -0.000000000007 -432.475075555 13 4.225836444777e+02 -1.914025626532e+03 6.059366086954e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18979887. IVT= 55717 IEndB= 55717 NGot= 939524096 MDV= 921495370 LenX= 921495370 LenY= 921483048 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523803 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18974087. 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.54D-15 1.75D-09 XBig12= 1.71D+02 6.91D+00. AX will form 57 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.54D-15 1.75D-09 XBig12= 2.13D+01 8.72D-01. 54 vectors produced by pass 2 Test12= 4.54D-15 1.75D-09 XBig12= 5.26D-02 2.83D-02. 54 vectors produced by pass 3 Test12= 4.54D-15 1.75D-09 XBig12= 2.24D-05 7.49D-04. 32 vectors produced by pass 4 Test12= 4.54D-15 1.75D-09 XBig12= 2.16D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.75D-09 XBig12= 1.91D-13 6.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 254 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.209 6.070 62.215 -3.339 -1.811 58.432 200.657 20.797 104.535 -8.560 -7.969 96.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT446.700S Fri Nov 3 15:18:31 2017 -18.79141 -18.79046 -18.78141 -10.01867 -9.97540 -9.96500 -9.96478 -9.95263 -1.00446 -0.94723 -0.91589 -0.74552 -0.69517 -0.64027 -0.61173 -0.56338 -0.55472 -0.48678 -0.47253 -0.44624 -0.42645 -0.42072 -0.41308 -0.39011 -0.37241 -0.35898 -0.32997 -0.31843 -0.29918 -0.29543 -0.24941 -0.23784 -0.23155 -0.22739 -0.22443 -0.07619 0.00116 0.03008 0.03821 0.04241 0.05247 0.05709 0.08721 0.09875 0.10153 0.11190 0.12192 0.13353 0.14044 0.14666 0.15705 0.17080 0.18617 0.20110 0.20953 0.23036 0.24999 0.26366 0.28083 0.29941 0.31706 0.32449 0.34094 0.34335 0.35992 0.36738 0.38073 0.40383 0.42527 0.45155 0.47898 0.59197 0.63816 0.66867 0.73535 0.74975 0.75760 0.78361 0.81034 0.83076 0.83623 0.84724 0.86791 0.91106 0.94282 0.97419 0.99434 1.00837 1.03204 1.03933 1.07583 1.09439 1.10924 1.13157 1.18961 1.26696 1.31653 1.61298 1.67343 1.74888 12.10475 22.38426 22.45135 22.55236 22.56460 22.59147 41.44775 41.49791 41.52247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O O C C C C C H H H H H H H H H 0.054194 -0.286860 -0.233623 -0.435033 -0.046100 -0.335257 0.064854 -0.360898 -0.755808 0.227748 0.212553 0.247740 0.263498 0.224105 0.221724 0.287186 0.306113 0.343865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 I O O O C C C C C 0.054194 -0.286860 -0.233623 -0.091168 0.181648 0.125036 0.328351 0.084931 -0.162509 0.00000 -1.22336336e+00 -2.85762713e-01 2.89938712e-01 1.31208567e+02 6.07017254e+00 6.22153300e+01 -3.33903639e+00 -1.81090386e+00 5.84320077e+01 -2.7030 -0.0005 -0.0004 -0.0004 7.9167 17.8835 23.8564 65.8195 98.9564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4840 65.6990 98.9477 142.0349 179.9718 201.0476 256.8146 290.3847 401.6787 429.6075 442.9412 581.3915 625.8758 695.0603 771.8096 827.9538 859.2194 898.3326 905.0986 954.1574 974.4108 1006.5219 1062.1260 1073.5088 1119.5074 1152.3947 1161.3633 1187.7955 1204.0474 1249.2377 1270.8132 1305.5691 1323.6929 1350.7542 1357.7851 1372.7713 1427.1917 1467.6613 1479.8015 2985.7173 2994.8871 2998.7412 3063.3884 3070.3628 3090.9979 3128.7699 3155.5972 3568.5573 7.7214 3.9808 3.1946 5.7957 2.5784 4.3916 7.3925 1.1184 6.0060 2.6951 2.3118 5.3798 4.1535 4.7354 2.8711 3.3538 3.4522 1.9256 2.3728 4.3575 3.0738 2.6924 1.4559 4.4919 2.3866 1.3059 1.4487 1.1655 1.3534 1.2041 1.1462 1.2190 1.2491 1.2275 1.3037 1.4078 1.1102 1.0820 1.0893 1.0800 1.0713 1.0668 1.0685 1.0775 1.1017 1.0984 1.1096 1.0666 0.0025 0.0101 0.0184 0.0689 0.0492 0.1046 0.2873 0.0556 0.5709 0.2931 0.2672 1.0714 0.9586 1.3479 1.0077 1.3546 1.5016 0.9156 1.1452 2.3374 1.7195 1.6071 0.9677 3.0500 1.7623 1.0218 1.1512 0.9688 1.1560 1.1072 1.0906 1.2242 1.2896 1.3196 1.4161 1.5631 1.3323 1.3731 1.4054 5.6725 5.6615 5.6523 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