Gaussian 09 GINC-KIMIK2032 CBGUSER 000268235 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.07979999999998 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,11.1/rA:20O1OONC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s5s6;s4s5;s4s6;s2s5;s3s6;s8;s9;s10;s10;s11;s11;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13178.inp" -scrdir="/scratch/" chk=000268235.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 000268235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 8 9 10 10 11 11 7 10 19 11 20 8 9 18 7 8 10 7 9 11 12 13 14 15 16 17 1.2212 1.437 0.9785 1.437 0.9785 1.3992 1.3992 1.0146 1.4757 1.3611 1.5016 1.4757 1.3611 1.5016 1.099 1.099 1.1091 1.1086 1.1091 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 9 7 7 8 7 7 9 1 1 5 4 4 5 4 4 6 2 2 2 5 5 14 3 3 3 6 6 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 19 20 9 18 18 8 10 10 9 11 11 5 6 6 5 12 12 6 13 13 5 14 15 14 15 15 6 16 17 16 17 17 110.1004 110.0999 120.0308 119.9835 119.9857 121.6146 117.6673 120.7158 121.6136 117.6729 120.7113 122.8059 122.8098 114.3843 121.1776 116.9543 121.8659 121.1789 116.9532 121.8656 110.7899 109.9846 102.9893 111.5391 111.7928 109.4182 110.7896 109.9794 102.9855 111.5397 111.7982 109.421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 9 9 18 18 8 8 18 18 8 8 10 10 7 7 10 10 7 7 7 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 9 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 5 14 15 6 16 17 5 12 5 12 6 13 6 13 1 6 1 6 4 12 4 12 2 14 15 2 14 15 1 5 1 5 4 13 4 13 3 16 17 3 16 17 -70.7366 53.0388 169.5862 -70.6496 53.1228 169.6693 0.0742 179.5401 -179.9315 -0.4656 0.0667 179.5315 -179.9276 -0.4628 -179.9306 0.0694 -0.4823 179.5178 -0.1409 -179.5803 -179.5726 0.9879 143.1897 20.3107 -102.5597 -37.3567 -160.2358 76.8939 -179.931 0.069 -0.4758 179.5242 -0.1369 -179.5752 -179.5758 0.986 143.0206 20.1479 -102.7306 -37.519 -160.3917 76.7298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3394 LenP2D= 12139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.15D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00745 0.00895 0.01202 0.01222 0.01403 0.01436 0.01702 0.01963 0.02008 0.02224 0.02244 0.04230 0.05851 0.06252 0.07351 0.07604 0.11847 0.12023 0.14195 0.14422 0.15957 0.15998 0.16000 0.16000 0.17377 0.21896 0.22055 0.23003 0.23433 0.24019 0.24769 0.25000 0.25039 0.32172 0.32215 0.32463 0.32692 0.32746 0.32755 0.33141 0.33790 0.33862 0.34592 0.40000 0.41993 0.44742 0.44762 0.45255 0.49889 0.51630 0.51675 0.52801 0.77655 RFO step: Lambda=-7.54238594D-07. 1 2 3 0.00130205 0.00000260 0.00000000 0.00000259 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.43487 2.78253 1.87251 2.78255 1.87251 2.62504 2.62503 1.92746 2.78751 2.60999 2.86561 2.78750 2.61000 2.86561 2.06599 2.06599 2.09405 2.08597 2.09404 2.08597 1.89615 1.89614 2.11418 2.08450 2.08450 2.10728 2.05998 2.11593 2.10727 2.06000 2.11591 2.13424 2.13425 2.01469 2.11146 2.05088 2.12073 2.11147 2.05089 2.12072 1.97413 1.96154 1.82706 1.90316 1.92836 1.86552 1.97413 1.96153 1.82704 1.90317 1.92837 1.86553 -1.26545 0.89906 2.91734 -1.26516 0.89936 2.91763 -0.00255 -3.12835 3.13882 0.01302 -0.00291 -3.12882 3.13890 0.01299 3.14004 -0.00330 -0.00158 3.13827 0.00561 3.13077 -3.13595 -0.01079 2.84942 0.65328 -1.39214 -0.29220 -2.48834 1.74943 3.13786 -0.00199 -0.00402 3.13932 0.00508 3.13036 -3.13621 -0.01093 2.84926 0.65313 -1.39232 -0.29262 -2.48875 1.74898 0.00031 0.00000 0.00006 -0.00001 0.00006 -0.00009 -0.00009 0.00003 -0.00012 0.00009 0.00012 -0.00011 0.00009 0.00012 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00007 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00007 -0.00001 0.00008 -0.00007 -0.00012 0.00009 0.00001 -0.00004 0.00007 0.00000 -0.00012 0.00009 0.00000 -0.00005 0.00007 0.00001 -0.00001 -0.00009 -0.00004 -0.00001 -0.00009 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 0.00002 -0.00005 0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00005 -0.00003 0.00003 0.00005 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00007 -0.00007 -0.00003 -0.00008 -0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00013 0.00003 -0.00002 0.00013 -0.00001 -0.00001 0.00003 -0.00004 0.00003 -0.00004 -0.00018 -0.00018 0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00008 0.00000 0.00009 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00008 0.00000 0.00009 -0.00008 -0.00012 0.00048 -0.00039 0.00002 0.00007 -0.00006 -0.00013 0.00048 -0.00039 0.00001 0.00007 -0.00006 -0.00078 -0.00048 -0.00055 -0.00079 -0.00050 -0.00056 -0.00021 -0.00066 -0.00006 -0.00051 0.00005 -0.00033 -0.00010 -0.00048 -0.00084 0.00040 -0.00077 0.00048 -0.00004 0.00043 -0.00011 0.00036 0.00078 0.00023 0.00025 0.00085 0.00030 0.00032 0.00069 -0.00055 0.00095 -0.00029 0.00034 0.00074 0.00008 0.00048 0.00071 0.00016 0.00018 0.00097 0.00042 0.00044 0.00028 0.00003 0.00012 0.00002 0.00012 -0.00016 -0.00016 0.00005 -0.00030 0.00016 0.00027 -0.00030 0.00016 0.00028 -0.00003 -0.00003 0.00005 0.00006 0.00005 0.00006 0.00007 0.00008 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00010 0.00004 0.00005 -0.00009 0.00000 -0.00001 0.00001 -0.00005 0.00045 -0.00040 -0.00005 0.00044 -0.00039 -0.00035 -0.00008 0.00067 -0.00052 0.00026 0.00009 -0.00034 -0.00007 0.00067 -0.00052 0.00026 0.00008 -0.00406 -0.00509 -0.00463 -0.00414 -0.00516 -0.00470 -0.00037 -0.00072 -0.00035 -0.00070 -0.00034 -0.00068 -0.00036 -0.00070 -0.00049 -0.00029 -0.00019 0.00001 0.00067 0.00104 0.00037 0.00074 0.00032 0.00109 0.00113 0.00062 0.00138 0.00143 -0.00021 -0.00041 0.00013 -0.00007 0.00073 0.00108 0.00038 0.00074 0.00039 0.00114 0.00119 0.00072 0.00147 0.00153 0.00021 -0.00005 0.00009 -0.00005 0.00009 -0.00017 -0.00017 0.00006 -0.00028 0.00014 0.00040 -0.00027 0.00014 0.00040 -0.00004 -0.00004 0.00008 0.00003 0.00008 0.00003 -0.00010 -0.00010 0.00002 -0.00001 -0.00001 0.00004 0.00014 -0.00018 0.00004 0.00014 -0.00017 0.00000 0.00000 0.00000 -0.00005 0.00054 -0.00048 -0.00005 0.00053 -0.00047 -0.00047 0.00040 0.00028 -0.00050 0.00033 0.00003 -0.00047 0.00041 0.00028 -0.00051 0.00033 0.00003 -0.00485 -0.00557 -0.00517 -0.00493 -0.00565 -0.00525 -0.00058 -0.00138 -0.00041 -0.00121 -0.00029 -0.00101 -0.00046 -0.00118 -0.00133 0.00012 -0.00096 0.00049 0.00063 0.00148 0.00025 0.00110 0.00110 0.00131 0.00138 0.00147 0.00168 0.00175 0.00049 -0.00096 0.00108 -0.00037 0.00107 0.00182 0.00046 0.00121 0.00110 0.00130 0.00138 0.00169 0.00189 0.00197 2.43508 2.78249 1.87260 2.78250 1.87260 2.62487 2.62486 1.92752 2.78723 2.61014 2.86601 2.78723 2.61014 2.86601 2.06595 2.06595 2.09412 2.08600 2.09412 2.08600 1.89605 1.89604 2.11420 2.08449 2.08449 2.10731 2.06012 2.11575 2.10731 2.06014 2.11574 2.13424 2.13425 2.01469 2.11142 2.05142 2.12025 2.11142 2.05142 2.12024 1.97367 1.96194 1.82734 1.90266 1.92869 1.86555 1.97367 1.96194 1.82732 1.90266 1.92870 1.86556 -1.27030 0.89349 2.91216 -1.27009 0.89371 2.91238 -0.00313 -3.12973 3.13842 0.01181 -0.00320 -3.12983 3.13844 0.01181 3.13872 -0.00318 -0.00254 3.13875 0.00624 3.13225 -3.13570 -0.00969 2.85052 0.65459 -1.39075 -0.29073 -2.48666 1.75118 3.13835 -0.00294 -0.00294 3.13895 0.00615 3.13219 -3.13575 -0.00972 2.85036 0.65443 -1.39094 -0.29093 -2.48686 1.75095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000060 0.005076 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317066e-06 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 8 9 10 10 11 11 7 10 19 11 20 8 9 18 7 8 10 7 9 11 12 13 14 15 16 17 1.2885 1.4725 0.9909 1.4725 0.9909 1.3891 1.3891 1.02 1.4751 1.3811 1.5164 1.4751 1.3812 1.5164 1.0933 1.0933 1.1081 1.1038 1.1081 1.1038 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 8 8 9 7 7 8 7 7 9 1 1 5 4 4 5 4 4 6 2 2 2 5 5 14 3 3 3 6 6 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 19 20 9 18 18 8 10 10 9 11 11 5 6 6 5 12 12 6 13 13 5 14 15 14 15 15 6 16 17 16 17 17 108.6416 108.6408 121.1337 119.433 119.4333 120.738 118.0283 121.2337 120.7378 118.0295 121.2327 122.2832 122.2835 115.4332 120.978 117.5067 121.5089 120.9783 117.5074 121.5081 113.1095 112.3882 104.683 109.043 110.4868 106.8864 113.1094 112.3874 104.6815 109.0436 110.4877 106.887 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 19 19 19 20 20 20 9 9 18 18 8 8 18 18 8 8 10 10 7 7 10 10 7 7 7 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 5 14 15 6 16 17 5 12 5 12 6 13 6 13 1 6 1 6 4 12 4 12 2 14 15 2 14 15 1 5 1 5 4 13 4 13 3 16 17 3 16 -72.5049 51.5124 167.1512 -72.4881 51.5296 167.1679 -0.1462 -179.2413 179.8413 0.7462 -0.1666 -179.2681 179.8459 0.7443 179.9112 -0.1888 -0.0906 179.8095 0.3213 179.3799 -179.6769 -0.6183 163.2599 37.4303 -79.7635 -16.7419 -142.5715 100.2348 179.7862 -0.1138 -0.2304 179.8695 0.2912 179.3566 -179.6916 -0.6263 163.2507 37.4216 -79.7738 -16.766 -142.5951 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,11.1/rA:20O1OONC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s5s6;s4s5;s4s6;s2s5;s3s6;s8;s9;s10;s10;s11;s11;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.109997 0.000000 4.108800 7.225065 0.000000 4.080785 4.189400 4.189946 0.000000 2.371005 2.418972 4.830195 2.404610 0.000000 2.371025 4.830808 2.418976 2.404620 2.480609 0.000000 1.221170 3.687471 3.686657 2.859615 1.475701 1.475675 0.000000 3.592116 2.828745 5.008204 1.399236 1.361053 2.804515 2.477072 0.000000 3.592134 5.008279 2.829629 1.399208 2.804491 1.361074 2.477056 2.423900 0.000000 2.850772 1.437001 6.158091 3.785035 1.501566 3.858780 2.547588 2.488963 4.305996 0.000000 2.850944 6.159133 1.437005 3.785003 3.858837 1.501572 2.547646 4.306028 2.488931 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-0.08150 -0.04035 -0.01759 -0.00286 0.03299 0.00538 -0.00049 0.08022 0.00307 -0.64934 0.82209 0.59562 0.50468 -0.06852 -0.35501 0.03338 -0.61760 0.62901 0.25393 -0.25075 0.05540 0.11694 -0.22510 -0.06010 0.20449 -0.19815 0.31129 0.25404 -0.26078 -0.06055 0.24913 -0.29992 -0.21172 0.07968 -0.11175 0.13389 0.16850 -0.10630 -0.10229 -0.07886 -0.09198 -0.30235 -0.12458 -0.24272 0.11323 0.05331 -0.04074 0.03709 -0.13549 0.04747 -0.01283 0.00257 0.01359 0.06771 -0.02646 -0.18486 -0.51543 0.45361 0.25144 -0.96364 0.89813 1.17820 0.34304 -0.37595 0.14238 0.32941 -0.17506 0.56763 0.55919 -0.09432 -0.05943 -0.28998 -0.24164 0.15146 0.17331 -0.19391 -0.06836 -0.16301 0.03766 -0.14677 0.21941 0.02560 -0.02212 -0.01909 -0.01820 -0.01860 0.00923 0.02561 0.01041 0.00287 -0.02570 -0.01832 -0.00042 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13240 0.85929 0.96660 0.83750 1.32091 1.07200 1.02691 0.44709 0.19684 0.37022 1.13230 0.85956 0.94346 0.89136 1.16932 1.27805 1.01341 0.42684 0.50810 0.22161 1.13230 0.85956 0.94347 0.89135 1.16941 1.27835 1.01299 0.42700 0.50837 0.22119 1.15911 0.83122 0.82778 0.71611 0.98645 0.99953 1.13682 0.07415 0.15247 0.44109 1.17433 0.81391 0.75319 0.40074 0.91622 0.90963 0.79355 -0.08149 -0.16308 0.24715 1.17433 0.81391 0.75318 0.40076 0.91623 0.90960 0.79358 -0.08159 -0.16320 0.24729 1.17443 0.81378 0.78054 0.29882 0.92815 0.87921 0.74415 0.10342 0.13202 0.17071 1.17437 0.81409 0.75532 0.50542 0.85958 0.94426 0.79125 0.12293 0.12491 0.21702 1.17437 0.81409 0.75533 0.50538 0.85957 0.94428 0.79122 0.12287 0.12486 0.21698 1.17433 0.81420 0.73993 0.65962 0.79137 0.91369 0.91375 0.09074 0.15392 0.19957 1.17433 0.81420 0.73991 0.65976 0.79162 0.91407 0.91313 0.09090 0.15437 0.19897 0.50772 0.20583 0.50773 0.20590 0.50957 0.24516 0.51210 0.25958 0.50956 0.24509 0.51212 0.25968 0.49751 0.18331 0.49419 0.16715 0.49419 0.16718 -0.0046 4.8648 0.0046 4.8648 -77.2652 -59.2187 -59.1104 0.0043 -6.0719 0.0092 -12.0671 5.9794 6.0877 0.0043 -6.0719 0.0092 -0.1231 57.3092 -0.0648 0.0024 -10.1645 0.1130 0.0145 -4.8319 -0.0038 2.3991 -2185.7597 -512.7459 -94.7916 0.1660 -108.1345 0.0893 -0.0185 -31.6579 -0.0344 -359.0696 -223.7495 -121.1561 0.0460 -1.6962 0.0188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,11.1/rA:20O1OONC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s5s6;s4s5;s4s6;s2s5;s3s6;s8;s9;s10;s10;s11;s11;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.312355 0.000000 4.312114 7.458966 0.000000 4.139595 4.220058 4.220058 0.000000 2.422048 2.494066 4.972231 2.410852 0.000000 2.422045 4.972348 2.494075 2.410856 2.494120 0.000000 1.288478 3.831058 3.831049 2.851117 1.475088 1.475080 0.000000 3.662560 2.839816 5.100956 1.389111 1.381149 2.818232 2.483154 0.000000 3.662558 5.101035 2.839872 1.389105 2.818224 1.381155 2.483149 2.419630 0.000000 2.886627 1.472454 6.341193 3.807436 1.516413 3.884767 2.564686 2.525686 4.334611 0.000000 2.886656 6.341396 1.472464 3.807431 3.884782 1.516415 2.564696 4.334622 2.525681 5.128853 0.000000 4.577063 2.495617 6.145109 2.127836 2.163593 3.909797 3.487769 1.093273 3.388764 2.763012 5.426133 0.000000 4.577060 6.145226 2.495740 2.127837 3.909793 2.163590 3.487758 3.388772 1.093273 5.426127 2.762985 4.252172 0.000000 2.581936 2.153830 6.498295 4.506251 2.150343 4.115005 2.690199 3.344564 4.809953 1.108121 5.150841 3.702543 5.888685 0.000000 3.143066 2.051968 6.654305 4.351026 2.165568 4.323511 3.004136 3.123554 4.829965 1.103849 5.479919 3.310820 5.904571 1.776804 0.000000 2.581245 6.498044 2.153828 4.506288 4.114799 2.150352 2.690184 4.809845 3.344662 5.150463 1.108120 5.888533 3.702696 5.093708 5.318068 0.000000 3.144114 6.655269 2.051956 4.350986 4.323926 2.165582 3.004242 4.830214 3.123390 5.480556 1.103849 5.904885 3.310468 5.319107 5.975956 1.776810 0.000000 5.159563 4.783055 4.783071 1.019968 3.325878 3.325883 3.871085 2.088650 2.088647 4.612798 4.612790 2.396672 2.396680 5.378658 5.140428 5.378723 5.140327 0.000000 4.549524 0.990887 7.572350 4.296273 2.779328 5.095585 4.040400 3.012449 5.175653 2.020577 6.447584 2.673274 6.181028 2.371407 2.873558 6.719012 6.615345 4.813443 0.000000 4.548612 7.571573 0.990890 4.296072 5.095008 2.779195 4.040235 5.175165 3.012430 6.446756 2.020577 6.180422 2.673513 6.718690 6.613740 2.371488 2.873568 4.813296 7.802179 0.000000 2.2126775 0.6773730 0.5267702 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3387 LenP2D= 12093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.23D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -551.623019894984 -551.513454637219 0.109565257764 -551.621693076447 -0.108238439227 -551.314983471965 0.306709604482 -551.847862489550 -0.532879017585 -551.851865790446 -0.004003300896 -551.857489510355 -0.005623719908 -551.857804442499 -0.000314932145 -551.857915346516 -0.000110904016 -551.857935323473 -0.000019976957 -551.857947358162 -0.000012034689 -551.857948308362 -0.000000950200 -551.858031821085 -0.000083512723 -551.858031969864 -0.000000148779 -551.858031958094 0.000000011770 -551.858031972074 -0.000000013980 -551.858031975115 -0.000000003041 -551.858031975165 -0.000000000050 -551.858031975179 -0.000000000015 -551.858031975 19 5.498574643578e+02 -2.504500599593e+03 7.966460239674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80522341e-03 1.91395317e+00 1.82862854e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000004446 -0.087647290 -0.000012539 -0.026102428 0.013579246 0.001463878 0.026117939 0.013578865 -0.001545772 -0.000000553 -0.012580150 -0.000008827 0.004982149 -0.016702541 -0.004115492 -0.004959706 -0.016688740 0.004133828 -0.000010803 0.080695029 0.000009858 0.003989090 0.024381670 0.001356445 -0.003993241 0.024365084 -0.001342265 -0.001888881 -0.007892578 -0.005903953 0.001888626 -0.007904644 0.005926070 0.002909032 -0.001764251 0.000785692 -0.002908417 -0.001756756 -0.000785305 0.006630211 0.000415045 -0.005036737 0.004086790 -0.003990628 0.001453180 -0.006632176 0.000439156 0.005043226 -0.004084118 -0.003986398 -0.001432930 0.000000962 0.004175825 0.000000167 0.001439265 -0.000350052 0.009398104 -0.001459295 -0.000365894 -0.009386630 0.087647290 0.017600377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.870247451924 -551.870300760301 -0.000053308377 -551.870297948903 0.000002811398 -551.870301504554 -0.000003555651 -551.870301662351 -0.000000157797 -551.870301732896 -0.000000070545 -551.870301734857 -0.000000001960 -551.870301734994 -0.000000000137 -551.870301735018 -0.000000000024 -551.870301735025 -0.000000000007 -551.870301735 10 5.493364158811e+02 -2.488508510873e+03 7.889239157868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13252 0.85920 0.97050 0.86664 1.32304 1.02418 1.02121 0.46461 0.22698 0.38977 1.13237 0.85949 0.94785 0.90685 1.13770 1.23751 1.05713 0.41651 0.46707 0.28497 1.13237 0.85949 0.94785 0.90685 1.13773 1.23763 1.05697 0.41658 0.46721 0.28478 1.15911 0.83122 0.82963 0.70776 0.99032 1.00193 1.13480 0.05859 0.15466 0.43906 1.17437 0.81393 0.75291 0.41418 0.91027 0.90296 0.78428 -0.09581 -0.13899 0.24491 1.17437 0.81393 0.75290 0.41423 0.91027 0.90296 0.78428 -0.09585 -0.13895 0.24501 1.17450 0.81384 0.77640 0.34513 0.91614 0.86055 0.73790 0.07887 0.10928 0.18690 1.17436 0.81413 0.75447 0.50414 0.86243 0.93950 0.79430 0.13947 0.13239 0.22840 1.17436 0.81413 0.75447 0.50414 0.86245 0.93949 0.79430 0.13945 0.13239 0.22839 1.17436 0.81420 0.74013 0.65491 0.76168 0.87057 0.96957 0.08244 0.11650 0.24773 1.17436 0.81420 0.74012 0.65493 0.76172 0.87066 0.96943 0.08246 0.11653 0.24762 0.50916 0.19924 0.50916 0.19924 0.50852 0.25092 0.51134 0.24196 0.50851 0.25090 0.51134 0.24199 0.49530 0.18272 0.48948 0.17156 0.48948 0.17156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C H H H H H H H H H -0.278654 -0.447445 -0.447462 -0.307086 0.236994 0.236844 0.000492 -0.343592 -0.343559 -0.432093 -0.432061 0.291598 0.291602 0.240561 0.246705 0.240594 0.246670 0.321974 0.338961 0.338960 0.00000 -4.69961527e-04 2.21437299e+00 4.32751083e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 5.6284 0.0011 5.6284 -74.6009 -60.0593 -61.2057 -0.0026 -10.6135 0.0003 -9.3123 5.2293 4.0830 -0.0026 -10.6135 0.0003 -0.0412 62.0513 -0.0640 0.0039 -1.7378 0.0136 0.0167 -3.8821 -0.0245 -4.7640 -2213.4150 -542.1732 -83.2167 -0.0202 -204.5451 0.0226 0.0253 -27.5607 0.0177 -371.6496 -254.2362 -118.1313 0.0214 -4.6549 0.0072 0 -551.8703017 4.693E-9 1.228E-4 -6.9234344,3.8878569,3.0355775,-0.0019171,-7.8908525,0.000248 C01[X(C7H9N1O3)] -0.00047 2.214373 0.0004328 @ -0.000012333 -0.000306165 0.000084757 0.000059739 0.000140372 -0.000105558 -0.000064220 0.000142808 0.000107335 -0.000001853 -0.000193268 -0.000000201 0.000176048 -0.000123607 0.000093762 -0.000182580 -0.000119207 0.000047990 0.000017364 0.000479777 -0.000219969 0.000105748 0.000241626 -0.000048029 -0.000103630 0.000237188 0.000063158 -0.000178433 -0.000111199 -0.000075863 0.000186664 -0.000109950 0.000064552 -0.000039833 -0.000070310 0.000064343 0.000040644 -0.000069661 -0.000078241 0.000077889 0.000000805 0.000040143 -0.000045624 -0.000015494 0.000014646 -0.000082810 0.000003221 -0.000042563 0.000046557 -0.000015177 -0.000012223 0.000000016 0.000030581 0.000000454 -0.000011610 -0.000070209 0.000078725 0.000012258 -0.000072130 -0.000077218 146.07979999999998 AuxInfo=1/0/N:8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,11.1/rA:20O1OONC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s5s6;s4s5;s4s6;s2s5;s3s6;s8;s9;s10;s10;s11;s11;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000268235 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,11.1/rA:20O1OONC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s5s6;s4s5;s4s6;s2s5;s3s6;s8;s9;s10;s10;s11;s11;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13666.inp" -scrdir="/scratch/" chk=000268235-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 000268235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000474 0.000123 0.012799 0.003608 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.165108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.3778918440 128 300 128 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,11.1/rA:20O1OONC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s5s6;s4s5;s4s6;s2s5;s3s6;s8;s9;s10;s10;s11;s11;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.312355 0.000000 4.312115 7.458966 0.000000 4.139594 4.220058 4.220058 0.000000 2.422047 2.494067 4.972231 2.410852 0.000000 2.422044 4.972348 2.494076 2.410856 2.494120 0.000000 1.288477 3.831059 3.831049 2.851117 1.475087 1.475079 0.000000 3.662560 2.839816 5.100956 1.389111 1.381149 2.818232 2.483154 0.000000 3.662558 5.101035 2.839872 1.389104 2.818224 1.381155 2.483149 2.419630 0.000000 2.886626 1.472454 6.341194 3.807436 1.516414 3.884767 2.564686 2.525686 4.334611 0.000000 2.886656 6.341396 1.472464 3.807431 3.884781 1.516414 2.564696 4.334622 2.525680 5.128853 0.000000 4.577062 2.495617 6.145110 2.127836 2.163593 3.909797 3.487769 1.093273 3.388764 2.763012 5.426133 0.000000 4.577060 6.145227 2.495740 2.127838 3.909793 2.163591 3.487758 3.388772 1.093274 5.426128 2.762985 4.252173 0.000000 2.581935 2.153830 6.498295 4.506250 2.150343 4.115004 2.690199 3.344564 4.809952 1.108121 5.150840 3.702542 5.888685 0.000000 3.143066 2.051968 6.654306 4.351027 2.165569 4.323512 3.004137 3.123554 4.829965 1.103850 5.479919 3.310820 5.904571 1.776805 0.000000 2.581245 6.498044 2.153828 4.506287 4.114799 2.150351 2.690183 4.809844 3.344661 5.150463 1.108120 5.888533 3.702695 5.093708 5.318069 0.000000 3.144113 6.655270 2.051956 4.350986 4.323926 2.165582 3.004242 4.830214 3.123390 5.480556 1.103849 5.904885 3.310468 5.319106 5.975956 1.776809 0.000000 5.159562 4.783055 4.783071 1.019968 3.325877 3.325883 3.871085 2.088650 2.088647 4.612798 4.612790 2.396673 2.396680 5.378658 5.140428 5.378722 5.140327 0.000000 4.549523 0.990887 7.572350 4.296273 2.779327 5.095585 4.040400 3.012449 5.175652 2.020577 6.447583 2.673273 6.181028 2.371406 2.873558 6.719011 6.615344 4.813443 0.000000 4.548612 7.571573 0.990890 4.296072 5.095008 2.779195 4.040235 5.175165 3.012430 6.446757 2.020578 6.180423 2.673512 6.718690 6.613741 2.371488 2.873568 4.813295 7.802178 0.000000 C7H9NO3 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 0 146.07979999999998 AuxInfo=1/0/N:8,9,10,11,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,11.1/rA:20O1OONC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s5s6;s4s5;s4s6;s2s5;s3s6;s8;s9;s10;s10;s11;s11;s4;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 2.2126779 0.6773729 0.5267702 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= 3570 NPrTT= 18403 LenC2= 3387 LenP2D= 12093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.23D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -551.639945061137 -551.519299451213 0.120645609923 -551.661462166865 -0.142162715652 -551.238734639317 0.422727527548 -551.854121947025 -0.615387307708 -551.861022154079 -0.006900207054 -551.869609089557 -0.008586935478 -551.870164941572 -0.000555852016 -551.870276763671 -0.000111822099 -551.870292080556 -0.000015316885 -551.870306162088 -0.000014081532 -551.870308992202 -0.000002830114 -551.870304782860 0.000004209342 -551.870305001996 -0.000000219136 -551.870304978265 0.000000023731 -551.870305005230 -0.000000026965 -551.870305009681 -0.000000004451 -551.870305009913 -0.000000000232 -551.870305009934 -0.000000000021 -551.870305009936 -0.000000000002 -551.870305010 20 5.493363948750e+02 -2.488508472542e+03 7.889238808129e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164212. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 3.68D+02 1.57D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 1.68D+02 2.42D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 9.34D-01 1.42D-01. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 4.52D-04 3.21D-03. 43 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 5.24D-08 2.59D-05. 7 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 7.40D-12 4.56D-07. 1 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 1.39D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.710 0.001 108.483 1.012 0.001 53.229 170.144 0.005 286.670 5.024 -0.012 83.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT581.500S Thu Mar 1 16:15:28 2018 -18.76712 -18.76711 -18.71844 -14.08002 -9.96868 -9.96412 -9.96411 -9.94896 -9.94895 -9.92170 -9.92169 -0.93421 -0.93290 -0.91952 -0.90735 -0.73674 -0.73307 -0.65186 -0.62605 -0.57565 -0.55277 -0.52927 -0.48573 -0.45718 -0.43264 -0.42642 -0.40950 -0.39508 -0.38989 -0.38464 -0.37215 -0.36038 -0.32508 -0.31856 -0.28963 -0.27803 -0.25333 -0.23164 -0.22996 -0.19764 -0.18095 -0.06251 -0.05391 0.01311 0.03328 0.03445 0.07342 0.10640 0.10950 0.12041 0.12316 0.13584 0.13594 0.16680 0.18098 0.18164 0.19355 0.20679 0.21065 0.23246 0.24302 0.24682 0.25980 0.27296 0.29442 0.29533 0.31899 0.32546 0.33998 0.35227 0.35839 0.36614 0.37652 0.41126 0.42039 0.42120 0.44377 0.44563 0.47573 0.48714 0.53876 0.54016 0.56688 0.58033 0.59964 0.61398 0.65413 0.66118 0.72727 0.74863 0.76916 0.79572 0.79677 0.81766 0.84095 0.84622 0.85502 0.88975 0.92290 0.93564 0.95296 0.96441 0.97642 1.03358 1.06823 1.08582 1.12975 1.13259 1.15050 1.18066 1.23625 1.23807 1.28722 1.42301 1.61132 1.61669 1.70789 22.29242 22.52354 22.57350 22.57826 22.61472 22.67421 22.71499 31.43742 41.46702 41.47424 41.58622 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 O O O N C C C C C C C H H H H H H H H H -0.278651 -0.447445 -0.447463 -0.307074 0.236990 0.236842 0.000490 -0.343597 -0.343564 -0.432090 -0.432058 0.291597 0.291601 0.240561 0.246704 0.240594 0.246669 0.321974 0.338961 0.338960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.278651 -0.108484 -0.108503 0.014900 0.236990 0.236842 0.000490 -0.052000 -0.051964 0.055175 0.055205 0.00000 5.76705888e-04 2.21437309e+00 -5.82918793e-04 1.09710069e+02 1.08316191e-03 1.08482977e+02 1.01185770e+00 7.11524831e-04 5.32294843e+01 -12.0985 -4.8280 0.0005 0.0006 0.0010 2.1014 50.0170 81.7903 114.5481 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 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 50.0096 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