Gaussian 09 GINC-KIMIK2023 CBGUSER 000129682 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:9,6,7,8,5,11,10,4,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,10.1/rA:20OOO1NC3C3C3CCC3C3HHHHHHHHH/rB:;;;s4;s5;s4;s1s5;s4;s2s7;s3s6s10;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14006.inp" -scrdir="/scratch/" chk=000129682.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129682 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 8 19 10 20 11 5 7 9 6 8 11 12 10 13 14 15 16 17 18 11 1.413 0.9726 1.3735 0.9728 1.2258 1.4078 1.3902 1.4641 1.3479 1.5069 1.4878 1.0841 1.3405 1.085 1.0933 1.0967 1.0953 1.0962 1.0953 1.4859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 5 5 7 4 4 6 5 5 11 4 4 10 1 1 1 5 5 14 4 4 4 16 16 17 2 2 7 3 3 6 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 19 20 7 9 9 6 8 8 11 12 12 10 13 13 5 14 15 14 15 15 16 17 18 17 18 18 7 11 11 6 10 10 108.0381 108.2636 118.2463 121.8437 119.91 122.1643 118.8944 118.9413 119.7372 122.65 117.6127 125.314 113.8653 120.8206 109.4568 109.3422 107.9096 113.0917 111.0544 105.8102 110.9937 112.0131 110.3909 106.7093 109.2717 107.3107 122.6325 119.8275 117.54 121.1556 121.8463 116.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 7 7 9 9 5 5 9 9 5 5 5 7 7 7 4 4 8 8 4 4 4 6 6 6 5 5 12 12 4 4 13 13 2 2 7 7 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 11 5 14 15 7 11 6 8 6 8 10 13 10 13 16 17 18 16 17 18 11 12 11 12 1 14 15 1 14 15 3 10 3 10 2 11 2 11 3 6 3 6 61.2613 -174.3471 -59.7084 0.0041 179.9923 -0.0202 179.9246 -179.9948 -0.05 0.0147 -179.8514 179.9898 0.1237 -52.3566 -171.521 68.9615 127.6692 8.5048 -111.0127 -0.0193 -179.8957 -179.9641 0.1596 90.0449 -32.1288 -150.9122 -90.0086 147.8178 29.0344 -179.9865 0.0619 -0.104 179.9444 -179.9819 0.0296 -0.1245 179.887 -0.0059 179.9453 179.9829 -0.0659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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= 3408 LenP2D= 12222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.12D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00585 0.01068 0.01286 0.01514 0.01604 0.01859 0.01898 0.02041 0.02237 0.02289 0.02491 0.04132 0.06928 0.07114 0.07433 0.07667 0.12206 0.14745 0.15325 0.15878 0.15965 0.16006 0.16173 0.16248 0.16744 0.22233 0.23123 0.23969 0.24702 0.24979 0.25127 0.25815 0.30199 0.31444 0.32906 0.33799 0.34083 0.34176 0.34309 0.34399 0.34834 0.35432 0.35557 0.36903 0.40734 0.45294 0.47417 0.50292 0.52606 0.52866 0.53154 0.57278 0.88277 RFO step: Lambda=-1.27557185D-07. 1 2 3 0.00147594 0.00000188 0.00000000 0.00000175 0.00000061 0.00000061 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 2.79805 1.87299 2.63833 1.87298 2.41372 2.63638 2.64327 2.80030 2.62518 2.86422 2.76862 2.06834 2.61856 2.07053 2.08435 2.08941 2.08060 2.08273 2.09023 2.80630 1.89594 1.94737 2.07966 2.12663 2.07533 2.09483 2.07264 2.11572 2.17161 2.08060 2.03098 2.13867 2.01692 2.12759 1.97472 1.80931 1.93926 1.95730 1.89264 1.88862 1.91260 1.90459 1.94068 1.89259 1.91614 1.89650 2.14733 2.01503 2.12081 2.16324 2.15917 1.96078 1.06298 -3.09573 -1.07088 0.00750 -3.14050 -0.00695 3.13529 -3.08785 0.05440 0.00422 3.14083 3.08692 -0.05966 -0.65300 -2.72293 1.46853 2.54914 0.47921 -1.61251 0.00702 -3.13511 -3.13524 0.00581 1.12387 -0.91521 -2.99964 -2.01706 2.22705 0.14262 3.14094 -0.00376 -0.00013 3.13836 3.13362 -0.00119 -0.00268 -3.13748 0.00401 -3.13449 3.13930 0.00081 0.00001 -0.00002 0.00005 -0.00002 0.00008 -0.00002 -0.00002 0.00009 0.00004 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00008 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00021 0.00001 0.00005 -0.00004 0.00009 -0.00002 -0.00003 0.00015 0.00006 0.00003 -0.00020 0.00001 -0.00001 -0.00010 -0.00002 -0.00004 -0.00003 -0.00008 0.00004 -0.00007 0.00025 -0.00017 0.00001 0.00024 -0.00018 0.00000 0.00008 -0.00008 -0.00002 -0.00032 0.00034 -0.00006 0.00002 0.00004 0.00010 0.00039 -0.00015 -0.00026 -0.00012 0.00005 0.00002 0.00002 -0.00010 0.00013 -0.00010 0.00004 -0.00009 0.00005 0.00003 0.00009 -0.00013 0.00004 -0.00100 -0.00101 -0.00081 0.00014 0.00011 -0.00002 0.00001 -0.00125 -0.00122 0.00013 0.00074 0.00134 0.00195 0.00299 0.00281 0.00281 0.00175 0.00158 0.00157 -0.00065 -0.00018 -0.00068 -0.00021 0.00014 -0.00025 -0.00007 0.00017 -0.00022 -0.00004 0.00079 0.00108 0.00033 0.00062 0.00038 0.00041 -0.00028 -0.00025 -0.00062 -0.00091 -0.00065 -0.00094 0.00001 -0.00004 0.00008 0.00003 0.00007 -0.00009 0.00002 0.00012 0.00009 0.00004 0.00000 -0.00005 -0.00002 0.00006 0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00001 -0.00043 0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00007 0.00005 -0.00009 -0.00012 0.00020 0.00000 0.00000 0.00000 -0.00001 -0.00037 -0.00012 0.00019 0.00024 0.00006 -0.00020 -0.00003 -0.00009 0.00012 0.00006 0.00015 -0.00001 0.00005 -0.00004 0.00002 -0.00009 0.00008 -0.00070 -0.00072 -0.00091 0.00010 0.00004 0.00014 -0.00070 -0.00001 -0.00085 0.00003 0.00049 0.00018 0.00064 0.00125 0.00124 0.00113 0.00110 0.00108 0.00098 -0.00036 -0.00065 0.00050 0.00022 0.00108 0.00144 0.00110 0.00023 0.00059 0.00025 0.00022 0.00036 0.00050 0.00064 -0.00006 0.00000 -0.00055 -0.00049 0.00002 -0.00012 -0.00004 -0.00018 -0.00020 -0.00003 0.00013 -0.00001 0.00016 -0.00011 -0.00001 0.00027 0.00014 0.00007 -0.00021 -0.00004 -0.00003 -0.00004 0.00000 -0.00004 -0.00007 -0.00006 0.00003 -0.00009 -0.00019 -0.00013 0.00003 0.00021 -0.00018 0.00003 0.00001 -0.00004 -0.00011 -0.00044 0.00054 -0.00006 0.00002 0.00004 0.00009 0.00001 -0.00027 -0.00007 0.00012 0.00010 -0.00019 0.00000 -0.00019 0.00025 -0.00004 0.00019 -0.00010 0.00010 0.00000 0.00011 -0.00023 0.00012 -0.00170 -0.00173 -0.00172 0.00024 0.00015 0.00012 -0.00069 -0.00126 -0.00208 0.00016 0.00123 0.00152 0.00259 0.00424 0.00405 0.00394 0.00285 0.00266 0.00255 -0.00101 -0.00083 -0.00018 0.00001 0.00123 0.00120 0.00103 0.00040 0.00038 0.00021 0.00101 0.00144 0.00083 0.00127 0.00031 0.00040 -0.00083 -0.00074 -0.00060 -0.00104 -0.00069 -0.00112 2.79785 1.87296 2.63846 1.87297 2.41388 2.63628 2.64326 2.80057 2.62533 2.86429 2.76841 2.06830 2.61853 2.07049 2.08435 2.08937 2.08053 2.08267 2.09026 2.80621 1.89575 1.94725 2.07969 2.12684 2.07516 2.09485 2.07265 2.11568 2.17150 2.08017 2.03152 2.13861 2.01694 2.12763 1.97481 1.80932 1.93900 1.95723 1.89276 1.88872 1.91242 1.90458 1.94049 1.89284 1.91610 1.89669 2.14723 2.01513 2.12081 2.16335 2.15894 1.96089 1.06128 -3.09746 -1.07260 0.00774 -3.14034 -0.00683 3.13461 -3.08911 0.05232 0.00438 -3.14112 3.08844 -0.05707 -0.64876 -2.71888 1.47247 2.55199 0.48187 -1.60996 0.00601 -3.13594 -3.13542 0.00582 1.12509 -0.91401 -2.99861 -2.01666 2.22742 0.14282 -3.14123 -0.00231 0.00071 3.13962 3.13393 -0.00079 -0.00351 -3.13822 0.00340 -3.13552 3.13861 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000024 0.006845 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.912399e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 8 19 10 20 11 5 7 9 6 8 11 12 10 13 14 15 16 17 18 11 1.4807 0.9911 1.3961 0.9911 1.2773 1.3951 1.3988 1.4819 1.3892 1.5157 1.4651 1.0945 1.3857 1.0957 1.103 1.1057 1.101 1.1021 1.1061 1.485 -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 = 0.0001|-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 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 8 10 5 5 7 4 4 6 5 5 11 4 4 10 1 1 1 5 5 14 4 4 4 16 16 17 2 2 7 3 3 6 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 19 20 7 9 9 6 8 8 11 12 12 10 13 13 5 14 15 14 15 15 16 17 18 17 18 18 7 11 11 6 10 10 108.6293 111.5762 119.1557 121.8469 118.9079 120.0248 118.7534 121.2218 124.4238 119.2098 116.3663 122.5368 115.5608 121.9018 113.1432 103.6657 111.1116 112.1452 108.4405 108.2097 109.5841 109.1248 111.1927 108.4373 109.7868 108.6617 123.0329 115.4525 121.5136 123.9443 123.7113 112.3441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 19 19 19 20 20 7 7 9 9 5 5 9 9 5 5 5 7 7 7 4 4 8 8 4 4 4 6 6 6 5 5 12 12 4 4 13 13 2 2 7 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 8 8 8 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 5 14 15 7 11 6 8 6 8 10 13 10 13 16 17 18 16 17 18 11 12 11 12 1 14 15 1 14 15 3 10 3 10 2 11 2 11 3 6 3 60.9045 -177.3725 -61.357 0.4299 -179.9372 -0.3983 179.6391 -176.9207 3.1167 0.242 -180.0438 176.8676 -3.4182 -37.4141 -156.0123 84.1405 146.0551 27.4569 -92.3903 0.4022 -179.6286 -179.6362 0.3331 64.3929 -52.4374 -171.8666 -115.5693 127.6005 8.1712 -180.0372 -0.2154 -0.0073 179.8145 179.543 -0.0682 -0.1534 -179.7645 0.2295 -179.5928 179.8684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:9,6,7,8,5,11,10,4,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,10.1/rA:20OOO1NC3C3C3CCC3C3HHHHHHHHH/rB:;;;s4;s5;s4;s1s5;s4;s2s7;s3s6s10;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.328185 0.000000 5.414462 2.819935 0.000000 3.218799 3.683978 4.062898 0.000000 2.384511 4.208687 3.565607 1.407757 0.000000 3.175405 3.798431 2.367156 2.412268 1.347934 0.000000 4.432665 2.381048 3.542462 1.390243 2.401463 2.784536 0.000000 1.412973 5.714801 4.827149 2.510536 1.506947 2.460432 3.778599 0.000000 3.442126 4.846947 5.526573 1.464055 2.509990 3.752885 2.471049 2.909333 0.000000 4.993641 1.373549 2.373368 2.425761 2.835149 2.535522 1.340511 4.341297 3.737023 0.000000 4.491392 2.474874 1.225829 2.837116 2.453585 1.487823 2.418052 3.839347 4.300744 1.485937 0.000000 3.284631 4.672127 2.625968 3.409253 2.137479 1.084062 3.868019 2.692806 4.646037 3.510085 2.209963 0.000000 5.184716 2.646670 4.468370 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0.44037 0.30835 -0.03095 -0.44069 -0.34918 0.51819 0.28176 -0.02123 0.24900 -0.21064 0.00657 0.38540 -0.04791 -0.02455 -0.03856 -0.35704 -0.06644 -0.03574 -0.00988 -0.37137 0.01115 -0.22627 0.20769 -0.03173 -0.25567 0.06551 0.00445 0.21264 -0.14485 0.76932 0.11561 0.54658 0.44245 -0.17601 0.80111 1.01509 -0.04526 0.65755 -0.19774 0.95363 0.26845 0.83934 -0.03948 -0.66864 0.32986 -0.19374 0.70434 -0.13346 0.09649 0.06866 0.07311 -0.04938 0.16095 -0.00349 0.02449 -0.17687 0.29016 -0.00926 -0.04497 -0.01561 0.04153 -0.04820 -0.01657 0.02819 -0.01409 0.00010 -0.01147 0.00200 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 1.13227 0.85955 0.94386 0.88713 1.23278 1.18908 1.04937 0.46860 0.37938 0.27251 1.13229 0.85941 0.95388 0.88860 1.08716 1.06121 1.31756 0.32958 0.23110 0.51116 1.13244 0.85925 0.97058 0.84305 1.20591 1.19855 1.00074 0.32332 0.32926 0.36226 1.15910 0.83118 0.82196 0.69244 0.97288 0.97072 1.15913 0.06379 0.06865 0.39420 1.17436 0.81405 0.76524 0.26589 0.94503 0.83070 0.81002 -0.11508 -0.08770 0.21398 1.17431 0.81402 0.74649 0.54598 0.90099 0.93992 0.80786 0.04346 0.20518 0.27242 1.17421 0.81410 0.74899 0.43424 0.84437 0.94890 0.86738 0.11881 0.15088 0.27394 1.17427 0.81418 0.74027 0.66614 0.87634 0.98061 0.78765 0.11849 0.25536 0.06742 1.17419 0.81437 0.73564 0.71214 0.88211 0.85991 0.97167 0.14421 0.14506 0.21568 1.17430 0.81398 0.76517 0.30167 0.79591 0.95013 0.83741 0.02041 -0.05419 0.19467 1.17446 0.81395 0.78534 0.29486 0.90184 0.88252 0.75422 0.04700 0.04789 0.17552 0.51279 0.22010 0.51987 0.25701 0.52147 0.24943 0.51966 0.25275 0.51130 0.20993 0.51311 0.25627 0.51490 0.24253 0.49403 0.15136 0.49666 0.15523 4.3507 5.3457 -0.6944 6.9273 -79.7217 -53.4526 -64.8901 -12.1595 -4.3497 -0.2402 -13.7002 12.5689 1.1313 -12.1595 -4.3497 -0.2402 -9.0592 20.6828 3.0331 9.3631 39.5065 -14.1360 -2.7363 -6.5870 6.4976 -4.8491 -1732.8911 -630.9995 -117.9515 -53.7557 -48.7842 -73.2802 1.2096 9.7439 -9.0440 -324.2854 -263.8682 -131.9993 4.5783 2.6552 -3.3818 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:9,6,7,8,5,11,10,4,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,10.1/rA:20OOO1NC3C3C3CCC3C3HHHHHHHHH/rB:;;;s4;s5;s4;s1s5;s4;s2s7;s3s6s10;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.457962 0.000000 5.882259 2.800967 0.000000 3.094530 3.731686 4.192760 0.000000 2.500749 4.219971 3.694243 1.395115 0.000000 3.549752 3.717822 2.422355 2.411579 1.389188 0.000000 4.394235 2.445101 3.681140 1.398760 2.409209 2.771760 0.000000 1.480666 5.735504 4.953887 2.505593 1.515679 2.531792 3.791558 0.000000 3.091680 4.924643 5.672871 1.481856 2.514743 3.782063 2.481207 2.907816 0.000000 5.100713 1.396144 2.437677 2.441631 2.824164 2.450728 1.385680 4.339534 3.775634 0.000000 4.827021 2.436514 1.277286 2.915509 2.525363 1.465089 2.505320 3.910473 4.395683 1.485031 0.000000 3.757937 4.603364 2.665563 3.398722 2.147520 1.094518 3.866254 2.730342 4.659693 3.445449 2.183752 0.000000 5.066319 2.736344 4.602096 2.116497 3.373201 3.865532 1.095675 4.621918 2.607075 2.173776 3.512257 4.959730 0.000000 2.044664 6.227607 5.684572 2.790968 2.185004 3.311613 4.126235 1.102991 2.765050 4.853052 4.599414 3.571871 4.813104 0.000000 2.143411 6.186127 4.887581 3.401487 2.140090 2.594132 4.545827 1.105668 3.987316 4.819894 4.057376 2.328396 5.480552 1.789216 0.000000 2.279268 5.744522 6.167018 2.121759 2.687085 4.046845 3.326983 2.557086 1.101008 4.518160 4.909991 4.759038 3.564448 2.448244 3.656287 0.000000 3.909049 4.888506 6.118274 2.116780 3.375699 4.511039 2.581998 3.929386 1.102134 3.957398 4.863888 5.472120 2.268394 3.856073 5.009981 1.787308 0.000000 3.681868 5.381310 6.127384 2.145795 3.011915 4.247054 3.034964 3.237252 1.106102 4.276777 4.876653 5.070961 3.088940 2.727956 4.243301 1.805602 1.793967 0.000000 0.991141 6.349959 5.605201 3.393588 2.697758 3.452962 4.521669 2.027889 3.663219 5.046207 4.656373 3.568205 5.252723 2.876932 2.416114 2.935155 4.352480 4.413265 0.000000 6.808905 0.991138 3.785091 3.921327 4.690827 4.436134 2.527419 6.180709 4.884425 1.987286 3.297529 5.403435 2.393539 6.575672 6.763215 5.780306 4.645814 5.313621 6.764304 0.000000 1.9712089 0.7566619 0.5723073 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= 126 126 126 126 126 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 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= 3398 LenP2D= 12176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.13D-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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -551.573587777220 -550.910570008522 0.663017768698 -551.517916058015 -0.607346049493 -551.807785224740 -0.289869166725 -551.820346478132 -0.012561253391 -551.831280689619 -0.010934211487 -551.832734335083 -0.001453645464 -551.833101751397 -0.000367416314 -551.833182307440 -0.000080556043 -551.833187333317 -0.000005025877 -551.833188793241 -0.000001459924 -551.833181420003 0.000007373238 -551.833181544924 -0.000000124922 -551.833181530055 0.000000014869 -551.833181567635 -0.000000037579 -551.833181578265 -0.000000010630 -551.833181578598 -0.000000000333 -551.833181578657 -0.000000000059 -551.833181578662 -0.000000000005 -551.833181579 19 5.500629290517e+02 -2.521116378083e+03 8.043252093229e+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. 1.71170004e+00 2.10317055e+00 -2.73211815e-01 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 0.031322005 0.011455505 0.027941353 -0.013003244 -0.015750600 0.000062388 -0.054451191 -0.051341676 0.001282355 -0.000750431 -0.017874454 0.001293431 0.027966870 0.026455375 -0.013324441 -0.040695553 0.009887521 0.005576636 0.025803611 0.034141705 0.000142540 -0.009146893 -0.000683301 -0.021297252 0.005126955 0.001398947 -0.000406731 0.008305152 -0.030983958 -0.003774067 0.032833061 0.021649736 0.000522148 0.000177837 -0.005131999 -0.002352734 -0.001260373 0.009326278 0.001135389 0.004815995 0.005533776 0.002589473 -0.007034446 -0.004532096 -0.010064991 0.004442631 -0.002949528 0.002613818 -0.006369051 0.000729006 0.001159089 0.004369143 0.001857067 -0.005639316 -0.005764524 -0.010206101 0.010459776 -0.006687554 0.017018797 0.002081135 0.054451191 0.017193998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -551.854343944405 -551.854394291292 -0.000050346887 -551.854393760763 0.000000530528 -551.854420682284 -0.000026921521 -551.854420755582 -0.000000073298 -551.854420693682 0.000000061900 -551.854420802086 -0.000000108404 -551.854420814899 -0.000000012814 -551.854420815088 -0.000000000188 -551.854420815133 -0.000000000045 -551.854420815134 -0.000000000001 -551.854420815 11 5.493521034164e+02 -2.505196352630e+03 7.968611943112e+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. 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0.00780 0.03545 -0.01450 -0.02790 0.00580 -0.00077 -0.05407 0.05298 -0.03349 0.10090 0.03250 0.00244 0.00349 -0.00097 -0.00011 -0.04081 -0.00266 -0.00173 1.13198 0.31013 0.44038 -0.33285 0.11460 -0.15617 -0.06801 -0.09773 0.31233 0.51762 0.38489 0.31512 -0.62030 -0.14693 -0.09316 0.08547 0.02741 -0.28097 0.00039 -0.25974 -0.36915 -0.04564 -0.11398 -0.62718 0.20927 0.15604 -0.06786 0.03417 0.07932 0.29881 0.05706 0.14480 -0.28842 0.03336 -0.33159 -0.04651 -0.06065 -0.16331 -0.20498 0.13027 -0.25480 -0.09674 0.01611 0.04161 0.04001 0.34045 0.70728 0.30326 0.79626 0.03289 -0.01154 0.33695 1.19879 0.14181 0.49286 -0.58657 0.25481 1.19059 0.13584 -0.22707 -0.22883 -0.29899 0.33163 -0.16051 -0.48312 0.19537 0.12200 -0.01658 -0.04293 0.10516 -0.00681 0.03461 -0.22157 0.25542 -0.01025 -0.03893 -0.01226 -0.04298 -0.03693 -0.01658 0.02674 -0.01139 0.00022 -0.00809 -0.00163 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 1.13238 0.85947 0.94820 0.90810 1.19392 1.25610 0.97826 0.46575 0.46964 0.22909 1.13234 0.85937 0.95471 0.89895 1.07252 1.06536 1.30748 0.33082 0.25224 0.51173 1.13254 0.85916 0.97514 0.86584 1.17008 1.18151 1.01068 0.33146 0.35188 0.37703 1.15915 0.83113 0.82548 0.69689 0.97289 0.97775 1.13852 0.07325 0.06126 0.38603 1.17439 0.81408 0.76444 0.29250 0.93588 0.81918 0.81237 -0.09430 -0.07766 0.21666 1.17435 0.81402 0.74785 0.55690 0.90042 0.93330 0.79273 0.03332 0.20712 0.27758 1.17426 0.81416 0.74692 0.47033 0.82724 0.93737 0.86338 0.10766 0.14016 0.27663 1.17437 0.81418 0.74019 0.66849 0.84362 0.97113 0.78714 0.09927 0.24341 0.10434 1.17423 0.81436 0.73428 0.72763 0.87651 0.85754 0.96334 0.14332 0.13690 0.21979 1.17442 0.81396 0.76761 0.36590 0.77807 0.93601 0.82050 0.00280 -0.05562 0.20515 1.17450 0.81401 0.78237 0.28384 0.89569 0.87276 0.75220 0.04597 0.04821 0.18429 0.50985 0.23846 0.51257 0.25776 0.51461 0.25300 0.51344 0.25805 0.50348 0.19439 0.51193 0.25922 0.50977 0.24902 0.48598 0.16300 0.48598 0.16548 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 -0.440916 -0.385516 -0.255316 -0.122341 0.342461 -0.437609 -0.358105 -0.446140 -0.647891 0.191181 0.146170 0.251695 0.229669 0.232388 0.228510 0.302134 0.228849 0.241211 0.351022 0.348544 0.00000 1.87972554e+00 2.10548845e+00 1.34390821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7778 5.3516 0.3416 7.1822 -80.9649 -55.7062 -63.2016 -14.6337 -3.2665 -0.4646 -14.3407 10.9180 3.4226 -14.6337 -3.2665 -0.4646 -8.4347 22.1088 12.8063 8.0915 37.9138 -0.4303 4.8660 -6.7784 8.4132 -5.5588 -1869.2527 -623.9925 -114.6620 -124.3437 -53.8444 -96.8075 -11.1659 3.4368 -31.8769 -342.5874 -260.4545 -129.3419 -13.2776 -11.1673 -16.5905 0 -551.8544208 6.097E-9 5.351E-5 -10.6619345,8.1172798,2.5446547,-10.8797895,-2.4285758,-0.3454357 C01 [X(C7H9N1O3)] 1.8797255 2.1054884 0.1343908 @ 0.000037645 -0.000044408 0.000018035 -0.000054960 0.000036598 0.000021349 -0.000073820 -0.000032980 -0.000002376 -0.000068645 -0.000068132 -0.000081515 0.000020318 0.000045335 0.000076063 -0.000126895 -0.000104802 -0.000034249 -0.000005893 -0.000025912 0.000065755 -0.000045557 -0.000002900 -0.000051937 0.000086941 0.000129174 0.000104205 0.000021794 -0.000037124 -0.000034327 0.000169889 0.000104887 0.000047106 0.000052429 0.000034112 -0.000010684 -0.000000551 -0.000003638 -0.000046383 -0.000006072 0.000007509 0.000008873 0.000034135 0.000015292 0.000020528 -0.000014659 -0.000024732 -0.000039557 -0.000013849 -0.000025226 -0.000023129 -0.000007051 -0.000009724 -0.000012924 -0.000019218 0.000023915 -0.000021781 0.000014018 -0.000017244 -0.000003050 146.07979999999998 AuxInfo=1/0/N:9,6,7,8,5,11,10,4,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,10.1/rA:20OOO1NC3C3C3CCC3C3HHHHHHHHH/rB:;;;s4;s5;s4;s1s5;s4;s2s7;s3s6s10;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000129682 EM64L-G09RevD.01 5-Jul-2017 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:9,6,7,8,5,11,10,4,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,10.1/rA:20OOO1NC3C3C3CCC3C3HHHHHHHHH/rB:;;;s4;s5;s4;s1s5;s4;s2s7;s3s6s10;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17923.inp" -scrdir="/scratch/" chk=000129682-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 000129682 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| 0.000179 0.000054 0.023544 0.006392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.742261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.1286863235 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:9,6,7,8,5,11,10,4,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,10.1/rA:20OOO1NC3C3C3CCC3C3HHHHHHHHH/rB:;;;s4;s5;s4;s1s5;s4;s2s7;s3s6s10;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.457961 0.000000 5.882259 2.800967 0.000000 3.094530 3.731685 4.192760 0.000000 2.500749 4.219970 3.694243 1.395115 0.000000 3.549751 3.717821 2.422355 2.411579 1.389187 0.000000 4.394234 2.445101 3.681141 1.398760 2.409209 2.771760 0.000000 1.480665 5.735503 4.953886 2.505593 1.515679 2.531792 3.791558 0.000000 3.091679 4.924643 5.672871 1.481855 2.514743 3.782062 2.481206 2.907816 0.000000 5.100712 1.396144 2.437677 2.441631 2.824164 2.450727 1.385681 4.339533 3.775634 0.000000 4.827020 2.436515 1.277286 2.915509 2.525362 1.465088 2.505321 3.910472 4.395683 1.485031 0.000000 3.757937 4.603364 2.665562 3.398722 2.147519 1.094518 3.866253 2.730341 4.659693 3.445449 2.183751 0.000000 5.066318 2.736344 4.602096 2.116496 3.373201 3.865531 1.095674 4.621918 2.607075 2.173775 3.512257 4.959729 0.000000 2.044663 6.227606 5.684571 2.790968 2.185004 3.311613 4.126234 1.102992 2.765050 4.853051 4.599413 3.571871 4.813104 0.000000 2.143411 6.186127 4.887581 3.401487 2.140090 2.594132 4.545827 1.105668 3.987316 4.819893 4.057375 2.328396 5.480552 1.789216 0.000000 2.279267 5.744521 6.167017 2.121759 2.687085 4.046844 3.326982 2.557086 1.101007 4.518159 4.909990 4.759038 3.564447 2.448243 3.656287 0.000000 3.909047 4.888506 6.118274 2.116780 3.375698 4.511039 2.581997 3.929386 1.102134 3.957398 4.863888 5.472120 2.268394 3.856073 5.009981 1.787307 0.000000 3.681867 5.381309 6.127384 2.145794 3.011915 4.247054 3.034962 3.237253 1.106102 4.276776 4.876653 5.070961 3.088938 2.727957 4.243301 1.805601 1.793966 0.000000 0.991141 6.349959 5.605201 3.393588 2.697759 3.452962 4.521669 2.027888 3.663219 5.046206 4.656373 3.568204 5.252723 2.876931 2.416114 2.935155 4.352480 4.413265 0.000000 6.808904 0.991138 3.785091 3.921327 4.690827 4.436134 2.527420 6.180709 4.884426 1.987286 3.297529 5.403434 2.393540 6.575672 6.763215 5.780306 4.645814 5.313621 6.764304 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:9,6,7,8,5,11,10,4,1,3,2/CRV:2.3,3.3,5.3,6.3,7.3,10.1/rA:20OOO1NC3C3C3CCC3C3HHHHHHHHH/rB:;;;s4;s5;s4;s1s5;s4;s2s7;s3s6s10;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.9712089 0.7566621 0.5723075 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= 3398 LenP2D= 12176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.13D-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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -551.593087817662 -551.539875779367 0.053212038295 -551.586802244516 -0.046926465149 -551.418527013397 0.168275231119 -551.843179747644 -0.424652734247 -551.842992608892 0.000187138751 -551.852807707129 -0.009815098237 -551.854255922646 -0.001448215517 -551.854347237328 -0.000091314682 -551.854368539245 -0.000021301917 -551.854369616088 -0.000001076843 -551.854415624309 -0.000046008221 -551.854414501477 0.000001122832 -551.854415841070 -0.000001339593 -551.854415848262 -0.000000007191 -551.854415869253 -0.000000020991 -551.854415872325 -0.000000003072 -551.854415872408 -0.000000000083 -551.854415872408 0.000000000000 -551.854415872411 -0.000000000003 -551.854415872 20 5.493521486953e+02 -2.505196478814e+03 7.968612279228e+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= 3.79D+02 1.07D+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= 1.88D+02 2.22D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 7.49D-01 8.94D-02. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 2.65D-04 1.50D-03. 41 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.70D-08 1.55D-05. 6 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 2.02D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 4.08D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 289 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.183 10.603 106.437 -4.252 0.769 53.016 286.169 76.319 232.072 -10.602 1.151 82.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597.900S Wed Jul 5 07:14:34 2017 -18.80116 -18.78510 -18.71021 -14.08028 -9.97568 -9.97505 -9.96931 -9.96455 -9.96031 -9.95345 -9.91005 -0.98190 -0.95136 -0.91931 -0.90172 -0.74378 -0.73050 -0.65633 -0.64639 -0.60400 -0.55039 -0.52612 -0.48572 -0.47515 -0.44675 -0.43462 -0.42230 -0.40606 -0.40191 -0.38352 -0.37326 -0.35827 -0.33379 -0.32173 -0.30939 -0.30390 -0.30130 -0.25060 -0.23279 -0.18156 -0.17269 -0.06478 -0.04758 0.01739 0.03322 0.04609 0.07432 0.07973 0.09290 0.10567 0.11907 0.12600 0.12887 0.13325 0.15105 0.16920 0.18025 0.20541 0.21417 0.22869 0.23764 0.26299 0.26843 0.27968 0.28517 0.28984 0.30183 0.31177 0.32697 0.34747 0.35163 0.35968 0.36730 0.39171 0.39774 0.41840 0.43334 0.44492 0.45001 0.47982 0.48942 0.52879 0.55882 0.58816 0.59870 0.62980 0.64681 0.68141 0.68169 0.70146 0.74228 0.79091 0.80098 0.82131 0.83856 0.84709 0.87576 0.90214 0.91019 0.94257 0.96183 0.97890 0.99705 1.04268 1.06330 1.08027 1.08794 1.09189 1.12436 1.15965 1.23310 1.28979 1.31571 1.43839 1.64005 1.71630 1.72380 22.29137 22.48313 22.53236 22.55668 22.59501 22.64514 22.71471 31.46978 41.45446 41.51206 41.59320 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 -0.440928 -0.385524 -0.255303 -0.122283 0.342388 -0.437555 -0.358301 -0.446137 -0.647890 0.191342 0.146114 0.251746 0.229717 0.232382 0.228496 0.302119 0.228844 0.241209 0.351020 0.348542 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 -0.089907 -0.036983 -0.255303 -0.122283 0.342388 -0.185808 -0.128583 0.014741 0.124282 0.191342 0.146114 0.00000 1.94916029e+00 2.04517725e+00 -5.00315743e-02 1.29183073e+02 1.06032706e+01 1.06436741e+02 -4.25162892e+00 7.69031341e-01 5.30159158e+01 -12.5594 -6.3919 -0.0007 -0.0005 0.0007 6.3410 75.0911 88.0344 155.5796 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 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