Gaussian 09 GINC-KIMIK2020 CBGUSER 000266032 EM64L-G09RevD.01 4-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 194.08129999999994 0 1 AuxInfo=1/0/N:10,13,9,11,12,14,6,7,8,2,1,3,4,5/CRV:2.3,4.3,5.3,6.3,9.2,10.1,12.1,14.1/rA:23OO1O1OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s10;s1s3s9;s7s8;s4s5s8;s9;s10;s10;s6;s6;s7;s13;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27325.inp" -scrdir="/scratch/" chk=000266032.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 000266032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 13 12 22 11 12 14 23 14 9 18 19 11 13 20 13 14 10 12 15 11 16 17 21 1.3745 0.9977 1.2115 1.2033 1.3665 1.0022 1.2163 1.4791 1.0185 1.0209 1.4233 1.408 1.0399 1.3159 1.4206 1.5363 1.5373 1.1313 1.514 1.1226 1.1132 1.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 9 9 18 11 11 13 13 6 6 6 10 10 12 9 9 9 11 11 16 2 2 7 1 1 3 7 7 8 4 4 5 1 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 23 18 19 19 13 20 20 14 10 12 15 12 15 15 11 16 17 16 17 17 7 10 10 3 9 9 8 21 21 5 8 8 112.9268 110.4794 111.6691 110.9935 107.0104 121.2547 120.5403 118.156 119.9938 110.3545 114.1756 108.2363 108.3632 109.4816 106.0819 114.0251 109.8079 111.2699 107.475 109.1297 104.6482 120.3187 123.6583 115.9975 120.7479 109.5144 129.7306 115.9102 115.9726 128.1166 121.4772 108.8979 129.6249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 22 22 23 23 18 18 18 19 19 19 13 13 20 20 11 11 20 20 14 14 13 13 6 6 6 12 12 12 15 15 15 6 6 10 10 15 15 9 9 16 16 17 17 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 14 14 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 3 9 5 8 10 12 15 10 12 15 2 10 2 10 8 21 8 21 7 21 4 5 11 16 17 11 16 17 11 16 17 1 3 1 3 1 3 2 7 2 7 2 7 -0.8089 178.3104 -0.0239 -179.989 -69.3377 52.9971 170.8762 171.3454 -66.3197 51.5593 -0.3774 177.8517 177.0296 -4.7413 178.5799 -1.6688 1.1129 -179.1359 179.4583 -0.2574 -179.8329 0.2056 -78.809 160.5273 45.1458 155.5013 34.8376 -80.5439 40.2224 -80.4413 164.1772 22.6014 -158.3829 146.0188 -34.9655 -96.5034 82.5124 -128.3791 53.4575 -6.4215 175.4151 106.5213 -71.642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4521 LenP2D= 15296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.89D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00282 0.00556 0.00858 0.01349 0.01452 0.01594 0.02024 0.02134 0.02421 0.02775 0.03094 0.03367 0.03559 0.04013 0.04404 0.05028 0.05776 0.06168 0.06986 0.09478 0.09602 0.14403 0.14935 0.15738 0.16013 0.16086 0.16232 0.16390 0.17785 0.20981 0.21675 0.22427 0.23504 0.24288 0.24695 0.24883 0.25191 0.25318 0.25866 0.28876 0.29076 0.30325 0.30994 0.31638 0.32286 0.32661 0.34217 0.37901 0.42331 0.43124 0.44218 0.44573 0.45159 0.47372 0.48098 0.50351 0.51831 0.62965 0.71695 0.82935 0.98149 1.01924 RFO step: Lambda=-2.54400736D-07. 1 2 3 0.00203863 0.00000423 0.00000000 0.00000311 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.64719 1.88201 2.37936 2.35748 2.63988 1.87944 2.38313 2.80342 1.94464 1.94130 2.66521 2.60325 2.00271 2.49167 2.67737 2.93592 2.91591 2.09701 2.90209 2.08093 2.09664 2.08506 1.91242 1.88359 1.96307 1.96998 1.91001 2.16064 2.00548 2.11706 2.02171 1.94079 2.01241 1.86673 1.91289 1.88546 1.83823 2.00837 1.91629 1.90834 1.87805 1.88710 1.85974 2.15340 2.13883 1.99065 2.14031 1.94404 2.19849 2.07740 2.02198 2.18379 2.12970 1.90504 2.24844 -0.01714 3.09750 0.00072 3.14047 -1.18539 1.00578 3.04303 2.92615 -1.16586 0.87138 -0.00359 3.11179 3.13571 -0.03209 3.13282 -0.01189 -0.00634 3.13214 3.13338 -0.00478 3.12940 -0.01420 -1.11641 3.04531 1.01080 2.92120 0.79973 -1.23478 0.92697 -1.19450 3.05418 0.36709 -2.80255 2.57258 -0.59706 -1.68621 1.42734 -2.55886 0.60870 -0.41679 2.75077 1.58569 -1.52994 -0.00006 0.00000 -0.00003 -0.00004 -0.00003 0.00001 -0.00005 -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 0.00010 0.00011 -0.00004 0.00012 -0.00004 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00003 0.00008 -0.00003 0.00000 -0.00004 -0.00003 0.00002 0.00008 -0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00009 0.00008 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00004 -0.00004 -0.00007 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00007 -0.00002 0.00003 0.00016 0.00001 0.00005 0.00001 -0.00004 0.00021 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00006 0.00004 -0.00005 0.00000 0.00005 0.00003 0.00017 -0.00002 -0.00001 0.00006 -0.00019 0.00013 0.00006 0.00005 -0.00013 -0.00010 0.00003 0.00008 0.00006 0.00007 0.00001 0.00008 0.00013 -0.00004 -0.00027 0.00000 0.00007 -0.00007 0.00008 -0.00010 0.00006 0.00007 0.00001 -0.00008 -0.00003 0.00002 0.00002 -0.00027 0.00026 -0.00041 0.00037 -0.00053 -0.00054 -0.00060 -0.00065 -0.00066 -0.00071 -0.00004 -0.00005 -0.00003 -0.00004 -0.00023 0.00015 -0.00024 0.00014 0.00046 0.00004 0.00010 0.00095 0.00034 0.00011 0.00039 0.00044 0.00021 0.00049 0.00030 0.00007 0.00035 0.00132 0.00189 0.00133 0.00189 0.00147 0.00203 -0.00008 -0.00007 0.00007 0.00009 -0.00020 -0.00018 -0.00008 0.00003 -0.00001 0.00000 -0.00013 0.00003 -0.00006 -0.00029 -0.00003 -0.00008 -0.00005 0.00010 -0.00037 0.00003 0.00003 0.00014 -0.00012 0.00008 -0.00008 -0.00005 0.00002 -0.00003 -0.00010 0.00002 -0.00014 0.00017 0.00001 -0.00008 0.00026 -0.00018 -0.00001 -0.00002 0.00029 0.00030 -0.00019 -0.00029 -0.00013 -0.00009 -0.00007 -0.00012 -0.00028 0.00015 0.00046 0.00001 -0.00021 0.00021 -0.00010 0.00028 -0.00017 -0.00012 0.00003 0.00010 0.00006 0.00000 -0.00005 0.00001 0.00035 0.00000 0.00014 0.00091 0.00088 0.00108 0.00087 0.00084 0.00105 -0.00008 0.00013 -0.00028 -0.00007 -0.00127 0.00060 -0.00106 0.00081 0.00076 -0.00129 -0.00236 -0.00221 -0.00050 -0.00001 -0.00046 -0.00073 -0.00024 -0.00069 -0.00032 0.00017 -0.00028 -0.00561 -0.00525 -0.00556 -0.00520 -0.00605 -0.00569 0.00053 0.00031 0.00016 -0.00006 0.00063 0.00041 -0.00005 0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00003 -0.00013 -0.00002 -0.00004 -0.00004 0.00006 -0.00016 0.00004 0.00002 0.00015 -0.00007 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 0.00005 0.00004 0.00015 0.00000 -0.00002 0.00007 -0.00005 0.00005 0.00004 0.00017 0.00020 -0.00015 -0.00021 -0.00007 -0.00002 -0.00006 -0.00004 -0.00016 0.00011 0.00019 0.00001 -0.00014 0.00013 -0.00003 0.00017 -0.00012 -0.00005 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00027 0.00062 -0.00041 0.00052 0.00037 0.00033 0.00048 0.00023 0.00019 0.00034 -0.00012 0.00008 -0.00031 -0.00011 -0.00150 0.00075 -0.00130 0.00094 0.00122 -0.00125 -0.00226 -0.00125 -0.00016 0.00010 -0.00007 -0.00029 -0.00003 -0.00020 -0.00002 0.00024 0.00007 -0.00429 -0.00336 -0.00423 -0.00331 -0.00458 -0.00366 0.00044 0.00024 0.00023 0.00003 0.00043 0.00023 2.64714 1.88201 2.37936 2.35749 2.63981 1.87945 2.38310 2.80329 1.94462 1.94126 2.66516 2.60331 2.00255 2.49171 2.67739 2.93607 2.91584 2.09703 2.90207 2.08092 2.09662 2.08503 1.91237 1.88364 1.96311 1.97012 1.91001 2.16062 2.00555 2.11701 2.02176 1.94083 2.01257 1.86693 1.91273 1.88525 1.83816 2.00835 1.91623 1.90829 1.87790 1.88720 1.85994 2.15341 2.13869 1.99078 2.14027 1.94421 2.19837 2.07736 2.02202 2.18381 2.12972 1.90506 2.24841 -0.01741 3.09812 0.00031 3.14098 -1.18502 1.00612 3.04351 2.92638 -1.16567 0.87172 -0.00371 3.11187 3.13541 -0.03220 3.13133 -0.01114 -0.00764 3.13308 3.13460 -0.00603 3.12714 -0.01545 -1.11657 3.04541 1.01072 2.92091 0.79970 -1.23498 0.92695 -1.19425 3.05424 0.36280 -2.80591 2.56834 -0.60037 -1.69079 1.42367 -2.55842 0.60894 -0.41656 2.75080 1.58612 -1.52971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000036 0.009630 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.756146e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 13 12 22 11 12 14 23 14 9 18 19 11 13 20 13 14 10 12 15 11 16 17 21 1.4008 0.9959 1.2591 1.2475 1.397 0.9946 1.2611 1.4835 1.0291 1.0273 1.4104 1.3776 1.0598 1.3185 1.4168 1.5536 1.543 1.1097 1.5357 1.1012 1.1095 1.1034 -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 = -0.0001|-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 = 0.0001|-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 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 12 14 9 9 18 11 11 13 13 6 6 6 10 10 12 9 9 9 11 11 16 2 2 7 1 1 3 7 7 8 4 4 5 1 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 23 18 19 19 13 20 20 14 10 12 15 12 15 15 11 16 17 16 17 17 7 10 10 3 9 9 8 21 21 5 8 8 109.5736 107.9216 112.4757 112.8713 109.4355 123.7954 114.9056 121.2988 115.8357 111.1992 115.3025 106.9556 109.6003 108.0287 105.3228 115.0714 109.7954 109.3397 107.6045 108.1227 106.5554 123.3805 122.5457 114.056 122.6306 111.3853 125.964 119.0265 115.8511 125.1221 122.0226 109.1509 128.8264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 23 23 18 18 18 19 19 19 13 13 20 20 11 11 20 20 14 14 13 13 6 6 6 12 12 12 15 15 15 6 6 10 10 15 15 9 9 16 16 17 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 12 12 14 14 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 3 9 5 8 10 12 15 10 12 15 2 10 2 10 8 21 8 21 7 21 4 5 11 16 17 11 16 17 11 16 17 1 3 1 3 1 3 2 7 2 7 2 -0.9819 177.4738 0.0412 179.9355 -67.9181 57.6271 174.3526 167.6559 -66.7989 49.9266 -0.2057 178.2927 179.663 -1.8386 179.4976 -0.681 -0.363 179.4584 179.5293 -0.2741 179.3013 -0.8136 -63.9653 174.4835 57.9145 167.3725 45.8213 -70.7476 53.1116 -68.4396 174.9914 21.0326 -160.5743 147.3977 -34.2092 -96.6128 81.7803 -146.6118 34.8758 -23.8802 157.6073 90.8533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 194.08129999999994 AuxInfo=1/0/N:10,13,9,11,12,14,6,7,8,2,1,3,4,5/CRV:2.3,4.3,5.3,6.3,9.2,10.1,12.1,14.1/rA:23OO1O1OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s10;s1s3s9;s7s8;s4s5s8;s9;s10;s10;s6;s6;s7;s13;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.847462 0.000000 2.242346 4.841027 0.000000 9.151792 6.260052 9.631085 0.000000 9.410372 5.158081 9.359373 2.254445 0.000000 2.653857 4.373850 3.671451 6.567992 6.973819 0.000000 5.305741 2.287903 5.231545 4.566070 4.259810 3.006376 0.000000 7.215911 4.075540 7.456933 2.267854 2.387779 4.676090 2.309408 0.000000 2.379985 3.555940 2.485155 7.205554 7.168152 1.479082 3.017363 5.097677 0.000000 3.618024 2.406919 2.925322 7.036972 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1.24179 1.16268 0.28242 0.48453 0.38167 1.13245 0.85923 0.97470 0.83339 1.31130 1.03919 1.06026 0.41376 0.28809 0.27479 1.13246 0.85920 0.97645 0.82720 1.21828 1.04575 1.14596 0.33085 0.31948 0.32662 1.13234 0.85939 0.95734 0.86961 1.04328 1.22201 1.19169 0.24415 0.45102 0.41432 1.13246 0.85925 0.97351 0.82955 1.22708 1.07742 1.10560 0.35980 0.33820 0.33120 1.15937 0.83105 0.83960 0.79190 1.19205 0.91850 0.95820 0.53039 0.14964 0.19156 1.15924 0.83105 0.83730 0.71686 0.96531 1.07478 1.05969 0.08886 0.34211 0.29121 1.15968 0.83044 0.88230 0.71594 0.93150 0.98981 1.02787 0.00045 0.29617 0.27475 1.17435 0.81414 0.72995 0.59240 0.85645 0.86579 0.87426 0.10702 0.10698 0.08491 1.17421 0.81413 0.72132 0.67655 0.87841 0.94390 0.87611 0.12142 0.23576 0.09163 1.17453 0.81405 0.79646 0.24372 0.91214 0.78378 0.79893 0.04690 0.10824 0.10383 1.17462 0.81385 0.81253 0.21361 0.92839 0.75170 0.77868 0.11550 0.16106 0.09973 1.17451 0.81430 0.78517 0.44134 0.84141 0.81636 0.86699 -0.00852 0.17948 0.17678 1.17449 0.81427 0.80851 0.17718 0.88977 0.79488 0.80429 0.16594 0.14371 0.12979 0.50043 0.22676 0.49511 0.22769 0.50341 0.25755 0.50463 0.21849 0.50164 0.18958 0.46315 0.15110 0.49552 0.21684 0.46676 0.14320 0.47126 0.14971 -4.7062 2.3278 -3.4764 6.2970 -71.4102 -82.8470 -84.7421 -5.5282 6.0687 7.5462 8.2562 -3.1806 -5.0757 -5.5282 6.0687 7.5462 -7.3163 -40.0964 -33.8063 -3.2294 46.5340 -98.1853 -17.2010 -6.1827 -9.0547 1.0958 -4018.8604 -326.0104 -608.5310 -128.3675 -78.4419 -264.2894 119.5300 -82.9839 130.5041 -872.2594 -868.4851 -164.4654 62.4826 -15.0271 -89.2832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.08129999999994 AuxInfo=1/0/N:10,13,9,11,12,14,6,7,8,2,1,3,4,5/CRV:2.3,4.3,5.3,6.3,9.2,10.1,12.1,14.1/rA:23OO1O1OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s10;s1s3s9;s7s8;s4s5s8;s9;s10;s10;s6;s6;s7;s13;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.083260 0.000000 2.324502 5.091857 0.000000 8.879743 6.341619 9.533689 0.000000 9.190349 5.058771 9.266944 2.325978 0.000000 2.731140 4.365218 3.720092 6.227426 6.565584 0.000000 5.179264 2.351289 5.160792 4.615617 4.166971 2.727240 0.000000 6.930718 4.183341 7.337164 2.292909 2.416219 4.255736 2.323559 0.000000 2.433029 3.721043 2.489626 7.064114 6.985564 1.483507 2.886601 4.908058 0.000000 3.700098 2.454438 2.922275 7.067427 6.535328 2.506277 2.472523 4.784072 1.553621 0.000000 4.999454 1.259105 4.373219 5.920882 5.099633 3.109860 1.410367 3.640839 2.606577 1.535722 0.000000 1.400834 4.887488 1.247525 8.560835 8.526074 2.557038 4.406656 6.436971 1.543031 2.530424 3.924726 0.000000 6.486311 2.870897 6.506327 3.504679 2.789601 3.929004 1.377581 1.318533 4.226553 3.786984 2.459320 5.760292 0.000000 8.339623 5.050112 8.686256 1.396963 1.261097 5.671177 3.596085 1.416802 6.287435 6.064297 4.777389 7.824373 2.318203 0.000000 2.945693 3.780305 2.907800 6.893194 6.788871 2.095801 2.973554 4.809021 1.109688 2.170784 2.788846 2.125398 4.157424 6.120816 0.000000 4.016309 2.583342 2.559219 7.953226 7.220129 3.450472 3.351344 5.664304 2.187490 1.101180 2.143355 2.657307 4.565462 6.874750 2.556618 0.000000 3.854853 2.969192 3.216205 7.390580 6.911112 2.740444 2.947918 5.150812 2.187786 1.109495 2.156249 2.855266 4.214611 6.424650 3.088410 1.771958 0.000000 2.800237 4.781783 3.909984 6.643254 7.027743 1.029061 3.252245 4.731718 2.104041 2.813195 3.556991 2.804111 4.431974 6.127323 2.980279 3.774063 2.624403 0.000000 2.633196 5.216829 4.110556 6.341738 6.963781 1.027291 3.438488 4.591892 2.107311 3.413016 3.974457 2.874833 4.490838 5.969450 2.365839 4.259360 3.732789 1.678634 0.000000 4.436900 3.248106 4.847982 4.744042 4.794264 1.802399 1.059786 2.579807 2.401723 2.521832 2.090737 3.900632 2.130202 3.986048 2.611826 3.541334 2.907349 2.370490 2.448958 0.000000 7.245850 2.537330 6.952052 3.963723 2.532477 4.823307 2.107290 2.151726 4.876912 4.157128 2.649267 6.365961 1.103366 2.597637 4.767049 4.743683 4.597691 5.310372 5.456171 3.067364 0.000000 0.995915 6.842751 2.409851 9.874158 10.164120 3.719417 6.119481 7.920847 3.303869 4.439790 5.827582 1.972045 7.443779 9.329368 3.763072 4.578877 4.536257 3.705339 3.602154 5.413870 8.166812 0.000000 9.859399 6.995145 10.450976 0.994556 2.374887 7.204415 5.457989 3.149470 7.996828 7.927807 6.702156 9.506801 4.246950 1.948256 7.796774 8.776243 8.253671 7.618046 7.329842 5.676455 4.512053 10.853847 0.000000 1.5148187 0.2446120 0.2133361 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4541 LenP2D= 15391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.71D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -773.115594386532 -773.224693919977 -0.109099533445 -773.338666981676 -0.113973061698 -772.519648739728 0.819018241948 -773.432173050930 -0.912524311202 -773.501717817339 -0.069544766409 -773.508031759331 -0.006313941992 -773.508264612759 -0.000232853428 -773.508291933538 -0.000027320779 -773.508301099538 -0.000009165999 -773.508269448669 0.000031650868 -773.508269237857 0.000000210812 -773.508269561117 -0.000000323260 -773.508269571466 -0.000000010349 -773.508269579840 -0.000000008374 -773.508269579905 -0.000000000065 -773.508269579927 -0.000000000022 -773.508269579948 -0.000000000022 -773.508269580 18 7.707464286558e+02 -3.531464810258e+03 1.128644337890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85157388e+00 9.15832467e-01 -1.36771250e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008878427 0.014589729 -0.027046983 0.017500044 -0.047430190 0.052048734 -0.032825283 -0.037364913 0.053145079 0.012839345 0.017390902 -0.021907576 0.029820707 -0.038611070 0.044896739 0.007173864 -0.007771923 -0.000746177 0.012365951 -0.002859850 0.002034766 -0.001059101 0.000183521 0.000099337 0.005278553 -0.003320856 -0.002503842 -0.011822461 -0.005554177 0.016041568 -0.007899944 0.042748823 -0.043578583 0.028196115 0.023325091 -0.036426914 -0.009780208 0.006831953 -0.007294965 -0.035923700 0.019269027 -0.021173102 -0.005092875 0.011114429 0.005396703 0.008660883 0.004031774 -0.007834112 0.000740336 -0.000682819 -0.005524047 -0.002969114 0.008390555 0.005928035 0.002711633 -0.001635683 -0.007503923 -0.002796630 -0.004563430 0.002336587 -0.001544951 0.004740421 -0.005732615 0.003917843 -0.001759350 0.003492654 -0.008612582 -0.001061963 0.001852638 0.053145079 0.019849603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.527110220695 -773.527168905602 -0.000058684907 -773.527169166295 -0.000000260693 -773.527169154328 0.000000011967 -773.527169452944 -0.000000298616 -773.527169464811 -0.000000011867 -773.527169465119 -0.000000000308 -773.527169465215 -0.000000000096 -773.527169465201 0.000000000014 -773.527169465 9 7.702441916242e+02 -3.530166279577e+03 1.128239499160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 -18.847257 -18.804665 -18.802224 -18.766259 -18.757483 -14.050439 -14.036483 -14.009716 -10.070940 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85939 0.95457 0.88382 1.07372 1.22698 1.14380 0.29126 0.47358 0.38057 1.13254 0.85915 0.97812 0.85713 1.30187 1.01829 1.04998 0.42311 0.33039 0.26682 1.13256 0.85912 0.98023 0.85168 1.20569 1.03928 1.12536 0.33492 0.33475 0.34558 1.13240 0.85934 0.96068 0.88080 1.03875 1.23492 1.16365 0.23945 0.47818 0.40124 1.13255 0.85917 0.97623 0.85334 1.22464 1.05823 1.09031 0.38367 0.37210 0.31869 1.15932 0.83113 0.82865 0.80823 1.17581 0.92599 0.97500 0.52415 0.16717 0.23311 1.15921 0.83102 0.83793 0.70960 0.98300 1.07995 1.05146 0.08640 0.37288 0.23579 1.15972 0.83039 0.88566 0.72700 0.92910 0.94576 1.06319 0.00351 0.29282 0.26528 1.17435 0.81413 0.73053 0.58389 0.84581 0.86962 0.88188 0.09282 0.10460 0.09130 1.17423 0.81413 0.72331 0.66899 0.87865 0.95326 0.85960 0.12027 0.24731 0.07575 1.17459 0.81411 0.79468 0.26047 0.90120 0.75082 0.81344 0.07900 0.13743 0.07685 1.17471 0.81386 0.81189 0.24766 0.91648 0.73649 0.76139 0.11949 0.15878 0.09584 1.17447 0.81427 0.78578 0.43115 0.85947 0.77409 0.91238 0.00730 0.17076 0.17628 1.17459 0.81423 0.80937 0.20594 0.87892 0.76750 0.79962 0.15564 0.15986 0.11901 0.50811 0.21272 0.50221 0.21211 0.50465 0.25106 0.49529 0.20753 0.49386 0.17893 0.44852 0.12640 0.50072 0.21007 0.46901 0.13777 0.47697 0.14663 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 O O O O O N N N C C C C C C H H H H H H H H H -0.420058 -0.217403 -0.209172 -0.389402 -0.268926 -0.628565 -0.347247 -0.102434 -0.188939 -0.515522 0.197424 0.163408 -0.105953 0.115320 0.279173 0.285689 0.244295 0.297186 0.327207 0.425082 0.289213 0.393219 0.376401 0.00000 -2.05245749e+00 8.68434546e-01 -1.60811797e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2168 2.2073 -4.0874 6.9853 -75.3326 -81.0601 -88.3546 -6.6260 5.4363 6.6573 6.2498 0.5223 -6.7721 -6.6260 5.4363 6.6573 3.6050 -44.7863 -41.7801 0.3809 38.0934 -95.8493 -24.1430 -8.3063 -6.9010 2.3429 -3978.1776 -294.7127 -745.0826 -214.0448 -65.2809 -250.3589 124.7711 -54.3789 148.6666 -824.1475 -853.1781 -176.5824 44.3958 -14.3952 -91.1416 0 -773.5271695 9.363E-9 5.301E-5 4.6465904,0.3883374,-5.0349277,-4.9262864,4.0417655,4.9495266 C01 [X(C6H9N3O5)] -2.0524575 0.8684345 -1.608118 @ -0.000003133 -0.000007945 0.000069523 -0.000045079 -0.000003136 -0.000018180 0.000020311 0.000042260 -0.000013344 -0.000006869 -0.000052649 0.000018362 -0.000023896 0.000003748 -0.000050366 -0.000103224 -0.000000964 -0.000022818 0.000093274 -0.000072299 0.000057016 0.000112717 -0.000013433 -0.000068998 -0.000007837 0.000050560 -0.000116688 0.000017084 0.000042818 0.000161570 0.000056248 -0.000002020 -0.000048793 0.000023710 -0.000051708 -0.000069463 -0.000098875 0.000037150 0.000188418 -0.000019478 0.000070287 0.000022282 -0.000011645 -0.000019075 0.000033430 0.000010191 -0.000008197 -0.000011630 -0.000010125 -0.000024790 -0.000026884 0.000023603 -0.000023479 -0.000032085 0.000018365 0.000010438 0.000028588 -0.000077517 0.000047427 -0.000051932 0.000016317 -0.000030718 -0.000046810 0.000003376 0.000007310 0.000005426 0.000012480 -0.000001585 -0.000006621 194.08129999999994 AuxInfo=1/0/N:10,13,9,11,12,14,6,7,8,2,1,3,4,5/CRV:2.3,4.3,5.3,6.3,9.2,10.1,12.1,14.1/rA:23OO1O1OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s10;s1s3s9;s7s8;s4s5s8;s9;s10;s10;s6;s6;s7;s13;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000266032 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H9N3O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.08129999999994 0 1 AuxInfo=1/0/N:10,13,9,11,12,14,6,7,8,2,1,3,4,5/CRV:2.3,4.3,5.3,6.3,9.2,10.1,12.1,14.1/rA:23OO1O1OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s10;s1s3s9;s7s8;s4s5s8;s9;s10;s10;s6;s6;s7;s13;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28051.inp" -scrdir="/scratch/" chk=000266032-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 000266032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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 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| 0.000193 0.000064 0.132034 0.035847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.167116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.1554109355 158 372 158 53 53 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 23 23 23 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 0 194.08129999999994 AuxInfo=1/0/N:10,13,9,11,12,14,6,7,8,2,1,3,4,5/CRV:2.3,4.3,5.3,6.3,9.2,10.1,12.1,14.1/rA:23OO1O1OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s10;s1s3s9;s7s8;s4s5s8;s9;s10;s10;s6;s6;s7;s13;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.083260 0.000000 2.324502 5.091857 0.000000 8.879742 6.341619 9.533689 0.000000 9.190348 5.058770 9.266944 2.325978 0.000000 2.731139 4.365218 3.720092 6.227426 6.565584 0.000000 5.179264 2.351288 5.160792 4.615617 4.166970 2.727240 0.000000 6.930717 4.183340 7.337164 2.292910 2.416219 4.255736 2.323559 0.000000 2.433028 3.721043 2.489627 7.064115 6.985564 1.483508 2.886602 4.908058 0.000000 3.700097 2.454438 2.922276 7.067427 6.535328 2.506277 2.472523 4.784072 1.553621 0.000000 4.999454 1.259104 4.373219 5.920882 5.099634 3.109860 1.410368 3.640838 2.606577 1.535721 0.000000 1.400835 4.887487 1.247525 8.560835 8.526074 2.557038 4.406656 6.436970 1.543030 2.530424 3.924725 0.000000 6.486310 2.870896 6.506328 3.504679 2.789601 3.929004 1.377581 1.318532 4.226554 3.786984 2.459321 5.760292 0.000000 8.339623 5.050112 8.686257 1.396963 1.261097 5.671177 3.596085 1.416803 6.287435 6.064297 4.777389 7.824373 2.318203 0.000000 2.945692 3.780304 2.907799 6.893195 6.788871 2.095801 2.973554 4.809021 1.109688 2.170783 2.788846 2.125397 4.157424 6.120817 0.000000 4.016310 2.583342 2.559220 7.953226 7.220129 3.450473 3.351344 5.664304 2.187491 1.101181 2.143355 2.657307 4.565462 6.874750 2.556618 0.000000 3.854853 2.969191 3.216205 7.390579 6.911111 2.740444 2.947918 5.150811 2.187786 1.109494 2.156248 2.855266 4.214611 6.424650 3.088409 1.771959 0.000000 2.800236 4.781782 3.909983 6.643254 7.027744 1.029061 3.252245 4.731718 2.104040 2.813194 3.556990 2.804110 4.431974 6.127323 2.980278 3.774063 2.624402 0.000000 2.633196 5.216828 4.110557 6.341738 6.963780 1.027290 3.438488 4.591892 2.107311 3.413016 3.974457 2.874833 4.490838 5.969450 2.365840 4.259360 3.732788 1.678633 0.000000 4.436900 3.248105 4.847982 4.744043 4.794264 1.802400 1.059786 2.579807 2.401722 2.521831 2.090737 3.900631 2.130202 3.986049 2.611826 3.541334 2.907348 2.370490 2.448958 0.000000 7.245849 2.537329 6.952052 3.963724 2.532477 4.823307 2.107289 2.151726 4.876912 4.157128 2.649267 6.365960 1.103365 2.597637 4.767049 4.743682 4.597691 5.310371 5.456171 3.067364 0.000000 0.995916 6.842750 2.409850 9.874158 10.164120 3.719417 6.119481 7.920847 3.303869 4.439790 5.827581 1.972045 7.443779 9.329368 3.763071 4.578877 4.536257 3.705339 3.602155 5.413869 8.166812 0.000000 9.859399 6.995145 10.450976 0.994556 2.374888 7.204415 5.457989 3.149470 7.996828 7.927807 6.702157 9.506801 4.246950 1.948256 7.796774 8.776243 8.253670 7.618046 7.329842 5.676456 4.512053 10.853847 0.000000 C6H9N3O5 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 0 194.08129999999994 AuxInfo=1/0/N:10,13,9,11,12,14,6,7,8,2,1,3,4,5/CRV:2.3,4.3,5.3,6.3,9.2,10.1,12.1,14.1/rA:23OO1O1OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s6;s9;s2s7s10;s1s3s9;s7s8;s4s5s8;s9;s10;s10;s6;s6;s7;s13;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5148187 0.2446120 0.2133361 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= 5253 NPrTT= 27349 LenC2= 4541 LenP2D= 15391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.71D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -773.127667018625 -773.223321774054 -0.095654755429 -773.306764430258 -0.083442656204 -772.546726818990 0.760037611268 -773.470362020863 -0.923635201873 -773.506658763011 -0.036296742149 -773.526776802923 -0.020118039912 -773.527086507860 -0.000309704937 -773.527142895661 -0.000056387801 -773.527155436042 -0.000012540381 -773.527168563418 -0.000013127375 -773.527167256200 0.000001307218 -773.527168746483 -0.000001490284 -773.527168760617 -0.000000014134 -773.527168769661 -0.000000009044 -773.527168770769 -0.000000001108 -773.527168770826 -0.000000000056 -773.527168770835 -0.000000000009 -773.527168771 18 7.702442142846e+02 -3.530166251636e+03 1.128239457645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912384. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 2.76D+02 1.15D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 1.56D+02 2.63D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 5.94D-01 8.54D-02. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 5.65D-04 2.25D-03. 55 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 5.92D-08 3.10D-05. 8 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 5.48D-12 3.90D-07. 2 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 9.10D-16 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.76D-15 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.119 16.263 113.122 3.967 -2.576 56.917 253.450 47.091 255.558 7.600 -12.435 90.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830.800S Sun Mar 4 12:22:31 2018 -18.84726 -18.80467 -18.80222 -18.76626 -18.75748 -14.05045 -14.03648 -14.00972 -10.07094 -10.04985 -10.03236 -9.99852 -9.99782 -9.94241 -1.05256 -1.01628 -0.98007 -0.97319 -0.93166 -0.89890 -0.86769 -0.83232 -0.73776 -0.67452 -0.63542 -0.58589 -0.56438 -0.54908 -0.51229 -0.49746 -0.46777 -0.45423 -0.44505 -0.44055 -0.43286 -0.42277 -0.40884 -0.40765 -0.38985 -0.38068 -0.36971 -0.36496 -0.35684 -0.34217 -0.31704 -0.31150 -0.28798 -0.26809 -0.25835 -0.24127 -0.23981 -0.23356 -0.21154 -0.10511 -0.08833 -0.03649 0.00092 0.01777 0.03782 0.04525 0.07379 0.07474 0.09425 0.10862 0.11538 0.12294 0.13302 0.14095 0.14587 0.15368 0.17306 0.18026 0.19631 0.20910 0.23106 0.24233 0.25029 0.26256 0.26651 0.27395 0.28203 0.29789 0.30677 0.32095 0.33687 0.34371 0.35956 0.36790 0.37248 0.38233 0.39531 0.40394 0.42650 0.44433 0.46500 0.48358 0.49747 0.51532 0.52441 0.54077 0.56072 0.56612 0.58787 0.59340 0.60111 0.61859 0.65347 0.66137 0.67735 0.68778 0.71909 0.73987 0.74860 0.75220 0.76920 0.77260 0.77957 0.79916 0.80215 0.82683 0.83699 0.85084 0.87225 0.90662 0.91169 0.91622 0.93948 0.95635 1.00363 1.03575 1.08173 1.11529 1.14178 1.17630 1.19752 1.33443 1.36250 1.37827 1.43109 1.54459 1.57091 1.65286 1.65627 1.66676 22.33318 22.37632 22.42936 22.43497 22.54451 22.62040 31.42891 31.45767 31.50131 41.41078 41.45567 41.49839 41.51729 41.52630 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 O O O O O N N N C C C C C C H H H H H H H H H -0.420034 -0.217432 -0.209173 -0.389411 -0.268904 -0.628555 -0.347259 -0.102395 -0.188928 -0.515476 0.197526 0.163379 -0.106159 0.115266 0.279193 0.285668 0.244267 0.297182 0.327206 0.425092 0.289329 0.393217 0.376403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N N N C C C C C C -0.026817 -0.217432 -0.209173 -0.013008 -0.268904 -0.004168 0.077833 -0.102395 0.090265 0.014459 0.197526 0.163379 0.183169 0.115266 0.00000 2.02025580e+00 -1.83533978e+00 3.21167763e-01 1.71118515e+02 1.62632644e+01 1.13122432e+02 3.96722084e+00 -2.57563271e+00 5.69172615e+01 -25.2306 -8.1505 -4.9722 -0.0006 -0.0002 0.0008 4.0738 4.9600 38.4115 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 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 -25.2191 -7.9961 38.4081 56.3168 86.0670 114.9584 148.1507 177.1563 197.3088 264.6844 274.0210 306.2430 341.2370 362.1161 412.0485 431.9644 491.4361 505.7887 526.1167 591.1407 604.7569 616.9969 634.9496 674.7478 696.3085 723.6501 813.1179 854.8202 899.6672 905.6861 953.6389 998.4405 1027.8363 1056.9469 1079.8617 1112.9235 1138.9508 1146.6554 1205.4227 1245.6875 1260.8174 1274.7638 1293.4737 1295.9156 1325.7908 1348.9273 1363.5848 1445.7299 1510.0421 1582.9041 1598.9413 1652.5098 1657.0535 1660.2160 2935.6029 2984.2259 2998.9504 3065.3894 3104.3189 3433.5502 3516.3346 3537.5002 3547.0691 11.0953 8.4258 5.7606 7.5315 4.8283 4.3469 7.2410 7.5151 3.7626 3.1278 6.1532 4.5680 4.0477 2.0593 1.8545 3.8543 5.4686 6.0485 2.8006 3.6249 1.1692 5.1862 1.4364 4.8822 3.1965 9.4930 2.4935 6.4514 2.3791 2.3406 2.3782 5.3789 1.5587 2.3436 2.7175 1.4438 1.0721 2.2305 4.0268 1.3474 1.7931 1.3395 1.9053 1.4582 1.6143 1.6315 1.7625 1.0780 2.1381 8.3385 6.3865 1.4743 3.2544 3.8043 1.0900 1.0736 1.0779 1.0910 1.0928 1.0475 1.0642 1.0641 1.0946 0.0042 0.0003 0.0050 0.0141 0.0211 0.0338 0.0936 0.1390 0.0863 0.1291 0.2722 0.2524 0.2777 0.1591 0.1855 0.4237 0.7781 0.9117 0.4567 0.7463 0.2519 1.1632 0.3412 1.3096 0.9131 2.9290 0.9713 2.7775 1.1345 1.1312 1.2743 3.1593 0.9702 1.5426 1.8670 1.0537 0.8194 1.7279 3.4474 1.2319 1.6794 1.2825 1.8781 1.4429 1.6718 1.7491 1.9309 1.3276 2.8725 12.3096 9.6201 2.3721 5.2649 6.1781 5.5346 5.6330 5.7118 6.0400 6.2045 7.2760 7.7526 7.8453 8.1142 0.7665 0.2891 0.3849 0.7527 0.7934 5.3322 1.8966 2.2879 30.0905 12.0504 9.1311 3.2953 17.6767 17.9866 1.3024 48.0829 11.5802 14.9153 52.7977 38.3487 140.7723 12.0320 87.7274 12.3393 54.2843 35.8146 95.1881 49.3684 6.0203 134.4839 6.2590 25.2235 0.3760 259.3757 843.0909 32.6636 123.7108 2.4473 129.7043 0.4614 262.7774 11.2043 24.7374 4.3968 46.3872 107.9523 19.4687 20.7337 271.4616 591.6900 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