Gaussian 09 GINC-KIMIK2019 CBGUSER 000084686 EM64L-G09RevD.01 14-Jun-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 116.077 0 1 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;;s2s4;s4;s2;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23332.inp" -scrdir="/scratch/" chk=000084686.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 000084686 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 4 5 6 6 7 7 8 2 5 7 9 5 6 9 10 8 11 8 12 13 1.2734 1.3816 1.3815 1.1633 1.391 1.3906 1.4277 1.0815 1.3905 1.0873 1.391 1.0803 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 5 6 2 2 4 4 4 8 2 2 8 6 6 7 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 7 7 6 9 9 4 10 10 8 11 11 8 12 12 7 13 13 120.5347 120.4851 118.9802 119.4695 120.098 120.4325 121.0703 114.4259 124.5037 119.9339 120.8865 119.1796 121.0713 115.016 123.9127 119.4748 120.3468 120.1784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 3 3 9 9 4 4 11 11 -1 -2 179.9917 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1 1 7 7 1 1 5 5 6 6 9 9 5 5 9 9 4 4 11 11 2 2 12 12 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 4 10 4 10 8 12 8 12 2 10 2 10 8 11 8 11 7 13 7 13 6 13 6 13 -179.9847 0.0104 -0.0047 179.9905 179.9945 -0.0133 0.0144 -179.9934 -0.0095 179.9958 179.9999 0.0052 0.0142 -179.9954 -179.9953 -0.0049 -0.0047 179.9953 -179.9953 0.0047 -0.0098 179.9902 179.9988 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1881 LenP2D= 7237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.65D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01723 0.01936 0.01992 0.02074 0.02099 0.02154 0.02210 0.02211 0.02212 0.02214 0.07752 0.15193 0.15929 0.16001 0.16057 0.21174 0.21760 0.23051 0.24976 0.25533 0.35100 0.35293 0.35765 0.35925 0.38566 0.41393 0.42845 0.45150 0.47066 0.48180 0.50002 0.57850 1.17487 RFO step: Lambda=-1.53669761D-06. 1 2 0.00036227 0.00000016 0.00000012 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.50756 2.63450 2.64444 2.25881 2.66280 2.68855 2.72156 2.06011 2.66923 2.06293 2.64238 2.06091 2.06625 2.10246 2.10492 2.07581 2.10411 2.07300 2.10607 2.10904 2.00457 2.16957 2.05316 2.10463 2.12540 2.11221 1.99118 2.17979 2.11204 2.10749 2.06366 3.13406 3.14159 3.14156 -0.00004 0.00003 -3.14157 -3.14156 0.00003 -0.00003 3.14157 -0.00001 3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 0.00049 -0.00027 -0.00021 -0.00059 0.00024 -0.00009 0.00000 0.00000 0.00010 0.00008 0.00025 0.00000 -0.00005 -0.00005 -0.00010 0.00015 -0.00016 0.00013 0.00002 0.00003 0.00002 -0.00005 0.00016 -0.00002 -0.00014 -0.00001 0.00006 -0.00004 -0.00017 0.00003 0.00014 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00042 -0.00037 -0.00049 0.00001 -0.00039 -0.00005 -0.00022 -0.00026 -0.00004 0.00018 -0.00024 -0.00012 0.00001 -0.00011 0.00010 -0.00027 0.00024 0.00003 0.00007 -0.00007 0.00001 0.00042 -0.00005 -0.00037 0.00004 0.00005 -0.00009 -0.00036 -0.00006 0.00042 -0.00117 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00128 -0.00053 -0.00032 -0.00010 0.00048 0.00011 0.00002 0.00018 0.00041 0.00024 0.00036 0.00017 -0.00005 -0.00028 -0.00043 0.00071 -0.00042 0.00028 0.00013 -0.00015 0.00041 -0.00026 0.00049 -0.00010 -0.00039 -0.00022 0.00034 -0.00012 -0.00041 0.00007 0.00034 0.00092 0.00001 0.00008 0.00009 -0.00007 -0.00006 -0.00009 -0.00009 0.00006 0.00006 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00109 -0.00095 -0.00069 -0.00059 0.00049 -0.00028 -0.00003 -0.00004 0.00015 0.00019 0.00054 -0.00006 -0.00017 -0.00026 -0.00055 0.00081 -0.00069 0.00053 0.00016 -0.00008 0.00034 -0.00026 0.00091 -0.00014 -0.00076 -0.00018 0.00039 -0.00021 -0.00077 0.00002 0.00075 -0.00025 0.00001 0.00007 0.00008 -0.00006 -0.00005 -0.00007 -0.00008 0.00006 0.00005 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 2.50866 2.63355 2.64375 2.25821 2.66329 2.68828 2.72152 2.06006 2.66938 2.06312 2.64292 2.06084 2.06608 2.10220 2.10437 2.07661 2.10342 2.07353 2.10623 2.10896 2.00491 2.16931 2.05407 2.10449 2.12463 2.11204 1.99157 2.17958 2.11127 2.10751 2.06441 3.13381 3.14160 -3.14155 0.00004 -0.00003 3.14156 3.14155 -0.00005 0.00003 -3.14156 0.00001 -3.14159 -3.14158 0.00001 0.00001 3.14159 -3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000590 0.000135 0.001174 0.000362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255774e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 4 5 6 6 7 7 8 2 5 7 9 5 6 9 10 8 11 8 12 13 1.3269 1.3941 1.3994 1.1953 1.4091 1.4227 1.4402 1.0902 1.4125 1.0917 1.3983 1.0906 1.0934 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 5 5 5 6 2 2 4 4 4 8 2 2 8 6 6 7 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 7 7 6 9 9 4 10 10 8 11 11 8 12 12 7 13 13 120.4622 120.6028 118.9349 120.5567 118.7742 120.6692 120.8393 114.8535 124.3073 117.6373 120.5864 121.7763 121.0209 114.0864 124.8927 121.0109 120.7503 118.2388 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 A19 3 9 4 11 -1 179.5686 -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 1 1 7 7 1 1 5 5 6 6 9 9 5 5 9 9 4 4 11 11 2 2 12 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 4 10 4 10 8 12 8 12 2 10 2 10 8 11 8 11 7 13 7 13 6 13 6 -180.0017 -0.002 0.0016 180.0013 180.0019 0.002 -0.0015 -180.0014 -0.0007 -180.0004 -180.0003 0.0 -0.0003 180.0003 -180.0007 -0.0001 0.0005 180.0004 -180.0001 -0.0003 0.0004 180.0006 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.077 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;;s2s4;s4;s2;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 1.273447 0.000000 5.789743 4.828366 0.000000 3.574800 2.413964 2.590916 0.000000 2.306097 1.381560 3.501831 1.391010 0.000000 4.061725 2.788277 3.506593 1.390609 2.402488 0.000000 2.305467 1.381492 5.359680 2.768841 2.380483 2.402427 0.000000 3.574339 2.413875 4.833697 2.407718 2.768802 1.390511 1.390963 0.000000 4.748409 3.715032 1.163252 1.427664 2.442316 2.446067 4.196451 3.717091 0.000000 2.478307 2.077038 3.568400 2.192924 1.081506 3.412075 3.324278 3.847454 2.741245 0.000000 5.148974 3.875537 3.510905 2.160678 3.395700 1.087347 3.384254 2.142466 2.688479 4.333693 0.000000 2.487168 2.082708 6.437034 3.846905 3.327706 3.407431 1.080270 2.185970 5.274038 4.156272 4.311933 0.000000 4.453787 3.394389 5.654257 3.394030 3.854252 2.153362 2.151989 1.085484 4.596547 4.932464 2.469100 2.539688 0.000000 3.5730444 1.2345614 0.9175342 -9.97369 -9.96883 -9.95683 -9.95024 -1.06802 -0.87837 -0.86317 -0.77343 -0.75697 -0.66475 -0.61696 -0.54496 -0.50846 -0.49362 -0.46041 -0.44478 -0.42654 -0.39039 -0.37778 -0.37605 -0.32835 -0.32359 -0.32171 -0.28022 -0.22329 -0.21437 -0.11032 -0.09600 -0.02865 -0.00451 0.05951 0.07389 0.08922 0.09928 0.12005 0.12955 0.14340 0.15125 0.18172 0.22084 0.22373 0.24002 0.24768 0.26862 0.28145 0.29350 0.31451 0.32733 0.34214 0.34405 0.35463 0.36738 0.37597 0.37757 0.41122 0.41772 0.42686 0.44651 0.52528 0.55691 0.56705 0.57697 0.58637 0.59683 0.61126 0.63130 0.67910 0.70952 0.80726 0.83475 0.84964 0.88543 0.89584 0.91543 0.93991 0.98570 1.04454 1.08634 1.14048 1.24165 1.32310 1.33397 1.42165 1.66137 22.25004 22.44707 22.54913 22.58289 22.63988 22.70264 31.35600 31.47261 41.53126 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 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 -18.76519 -14.16552 -14.03703 -9.98720 -9.97796 -9.97369 -9.96883 -9.95683 -9.95024 -1.06802 -0.87837 -0.86317 -0.77343 -0.75697 -0.66475 -0.61696 -0.54496 -0.50846 -0.49362 -0.46041 -0.44478 -0.42654 -0.39039 -0.37778 -0.37605 -0.32835 -0.32359 -0.32171 -0.28022 -0.22329 -0.21437 -0.11032 -0.09600 -0.02865 -0.00451 0.05951 0.07389 0.08922 0.09928 0.12005 0.12955 0.14340 0.15125 0.18172 0.22084 0.22373 0.24002 0.24768 0.26862 0.28145 0.29350 0.31451 0.32733 0.34214 0.34405 0.35463 0.36738 0.37597 0.37757 0.41122 0.41772 0.42686 0.44651 0.52528 0.55691 0.56705 0.57697 0.58637 0.59683 0.61126 0.63130 0.67910 0.70952 0.80726 0.83475 0.84964 0.88543 0.89584 0.91543 0.93991 0.98570 1.04454 1.08634 1.14048 1.24165 1.32310 1.33397 1.42165 1.66137 22.25004 22.44707 22.54913 22.58289 22.63988 22.70264 31.35600 31.47261 41.53126 0.58055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08582 0.03037 -0.05672 -0.04308 -0.03002 -0.00366 -0.02363 0.03272 -0.01661 -0.00719 0.00000 -0.01785 -0.06787 0.00124 0.00001 0.01979 -0.00325 0.00000 -0.00084 0.00000 0.00002 0.00000 0.00000 0.00000 0.00262 0.00000 -0.01602 0.00000 -0.00180 0.01403 -0.01502 -0.01917 0.03486 0.01654 -0.03042 -0.01855 0.00001 -0.00600 0.01998 0.00000 -0.00706 -0.00001 0.00803 0.00153 0.00232 0.00000 0.00333 -0.00520 -0.00003 0.01248 0.01295 0.00155 0.00001 0.00305 0.00344 -0.00001 -0.00526 -0.02846 -0.00749 -0.00046 0.00000 0.00064 0.00162 0.00000 0.00279 0.01427 0.00131 -0.01307 0.00663 -0.00269 0.00047 0.00119 -0.00206 -0.00016 -0.00338 -0.01286 0.01704 -0.00311 -0.02544 0.14913 -0.00137 0.00005 0.00002 0.00025 -0.00007 0.00063 -0.00901 0.00166 -1.73065 0.45930 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 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2.635475 0.000000 2.362215 1.394118 3.539586 1.409096 0.000000 4.174142 2.847201 3.573926 1.422721 2.459284 0.000000 2.368477 1.399379 5.428515 2.793546 2.406154 2.446524 0.000000 3.645888 2.435216 4.905974 2.425629 2.794569 1.412498 1.398287 0.000000 4.814322 3.739517 1.195309 1.440185 2.452220 2.487681 4.233282 3.756450 0.000000 2.529762 2.099898 3.586759 2.214868 1.090163 3.473257 3.361391 3.882283 2.740782 0.000000 5.265766 3.938820 3.572235 2.190071 3.449180 1.091654 3.442936 2.193368 2.729229 4.388033 0.000000 2.524243 2.096023 6.514266 3.880959 3.354781 3.463141 1.090584 2.211164 5.319499 4.192539 4.387451 0.000000 4.510625 3.410165 5.756595 3.430049 3.887331 2.184045 2.144192 1.093415 4.663012 4.974009 2.546455 2.540423 0.000000 3.4270222 1.2037903 0.8908623 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1881 LenP2D= 7197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.80D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -414.982056949709 -415.007436811706 -0.025379861997 -414.981524826713 0.025911984993 -414.720041475732 0.261483350981 -414.719974258988 0.000067216744 -414.679873169497 0.040101089491 -414.958402204073 -0.278529034577 -415.013954193050 -0.055551988977 -415.134814248211 -0.120860055161 -415.142212629003 -0.007398380792 -415.146509082284 -0.004296453281 -415.146878742093 -0.000369659810 -415.146907517150 -0.000028775057 -415.146910365298 -0.000002848148 -415.146910729366 -0.000000364068 -415.146910755035 -0.000000025669 -415.146910755312 -0.000000000277 -415.146910755482 -0.000000000170 -415.146910755506 -0.000000000024 -415.146910756 19 4.137994757028e+02 -1.732728701131e+03 5.213704439960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.81116090e-01 -1.47882972e+00 5.54291879e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 6 6 6 6 6 6 1 1 1 1 -0.038325153 0.041271644 0.000008747 0.023519635 -0.024096110 -0.000035477 0.067071584 0.016277961 -0.000000137 0.005579043 0.009240434 0.000020843 0.004235437 0.010074422 0.000000596 0.013848148 -0.028734874 -0.000012716 -0.003531591 -0.015282358 0.000020313 -0.009420797 0.001316487 0.000002716 -0.057879944 -0.011931890 -0.000002263 0.001415770 0.005928536 0.000000106 0.004457133 -0.001022116 0.000002199 -0.007406963 0.000792717 -0.000002308 -0.003562303 -0.003834853 -0.000002617 0.067071584 0.019143759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -415.154481539502 -415.154537022219 -0.000055482717 -415.154525894258 0.000011127960 -415.154539009515 -0.000013115256 -415.154540512172 -0.000001502658 -415.154540958889 -0.000000446716 -415.154540983319 -0.000000024430 -415.154540986294 -0.000000002975 -415.154540987158 -0.000000000864 -415.154540987164 -0.000000000006 -415.154540987168 -0.000000000004 -415.154540987 11 4.132164247545e+02 -1.720174506313e+03 5.154960415497e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 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 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 -18.766439 -14.162248 -14.043372 -9.994050 -9.985480 -9.980821 -9.975381 -9.963029 -9.959982 -1.033129 -0.866972 -0.851199 -0.767852 -0.753606 -0.658148 -0.617931 -0.541086 -0.504325 -0.493271 -0.446656 -0.443617 -0.427280 -0.389987 -0.378785 -0.370412 -0.326072 -0.322516 -0.319284 -0.278745 -0.220082 -0.214129 -0.116896 -0.102598 -0.041115 -0.013904 0.049368 0.061345 0.082979 0.093689 0.111680 0.116822 0.121854 0.145087 0.173980 0.210244 0.223054 0.234749 0.240883 0.268660 0.279351 0.294095 0.297757 0.315262 0.338758 0.343415 0.343647 0.360055 0.371240 0.373358 0.400939 0.414950 0.422886 0.436635 0.509738 0.543959 0.554264 0.567205 0.580597 0.588800 0.606240 0.621999 0.671579 0.707601 0.800718 0.814559 0.841106 0.878392 0.885662 0.906861 0.924354 0.974327 1.031782 1.078613 1.135220 1.230137 1.310979 1.327141 1.410598 1.629585 22.244451 22.429258 22.539481 22.567636 22.623776 22.675401 31.355831 31.457060 41.509396 29.119180 22.046385 22.048069 15.955407 15.953764 15.954883 15.948112 15.955406 15.955118 2.337139 2.093532 2.077050 1.936452 1.794673 1.666066 1.618808 1.599487 1.393845 1.419083 1.388286 1.318020 2.126227 1.475617 1.598737 1.257880 1.983463 1.525960 1.288754 1.346995 2.414895 2.010918 1.675725 1.826320 1.913046 1.851790 1.830636 1.811390 1.463725 1.416514 1.926105 1.746590 1.639918 1.517022 1.718169 1.447914 1.343417 1.321881 1.206899 1.296646 1.493884 1.352776 2.228161 1.846620 1.991633 2.049644 1.384927 1.847075 1.918490 1.500960 2.485452 1.571676 1.471722 1.868034 2.554974 2.510982 2.012980 2.773489 2.610063 1.948736 2.137993 2.073461 1.937918 2.514115 2.884404 3.217519 2.730185 2.881825 2.927783 2.798297 2.958087 3.056821 3.153166 2.871871 2.699914 3.014845 3.754428 3.025097 3.420160 5.066102 57.410410 57.408637 57.402263 57.407921 57.394084 57.384258 80.071279 80.059443 105.847633 4.132164247545D+02 PT291.600S 2017-06-14T15:42:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.314683 0.068003 0.021302 0.384642 -0.338789 -0.334600 -0.217778 -0.162914 -0.237924 0.312395 0.276402 0.292839 0.251106 0.00000 -9.98082 -9.97538 -9.96303 -9.95998 -1.03313 -0.86697 -0.85120 -0.76785 -0.75361 -0.65815 -0.61793 -0.54109 -0.50433 -0.49327 -0.44666 -0.44362 -0.42728 -0.38999 -0.37878 -0.37041 -0.32607 -0.32252 -0.31928 -0.27875 -0.22008 -0.21413 -0.11690 -0.10260 -0.04111 -0.01390 0.04937 0.06135 0.08298 0.09369 0.11168 0.11682 0.12185 0.14509 0.17398 0.21024 0.22305 0.23475 0.24088 0.26866 0.27935 0.29409 0.29776 0.31526 0.33876 0.34341 0.34365 0.36005 0.37124 0.37336 0.40094 0.41495 0.42289 0.43664 0.50974 0.54396 0.55426 0.56720 0.58060 0.58880 0.60624 0.62200 0.67158 0.70760 0.80072 0.81456 0.84111 0.87839 0.88566 0.90686 0.92435 0.97433 1.03178 1.07861 1.13522 1.23014 1.31098 1.32714 1.41060 1.62958 22.24445 22.42926 22.53948 22.56764 22.62378 22.67540 31.35583 31.45706 41.50940 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 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 -18.76644 -14.16225 -14.04337 -9.99405 -9.98548 -9.98082 -9.97538 -9.96303 -9.95998 -1.03313 -0.86697 -0.85120 -0.76785 -0.75361 -0.65815 -0.61793 -0.54109 -0.50433 -0.49327 -0.44666 -0.44362 -0.42728 -0.38999 -0.37878 -0.37041 -0.32607 -0.32252 -0.31928 -0.27875 -0.22008 -0.21413 -0.11690 -0.10260 -0.04111 -0.01390 0.04937 0.06135 0.08298 0.09369 0.11168 0.11682 0.12185 0.14509 0.17398 0.21024 0.22305 0.23475 0.24088 0.26866 0.27935 0.29409 0.29776 0.31526 0.33876 0.34341 0.34365 0.36005 0.37124 0.37336 0.40094 0.41495 0.42289 0.43664 0.50974 0.54396 0.55426 0.56720 0.58060 0.58880 0.60624 0.62200 0.67158 0.70760 0.80072 0.81456 0.84111 0.87839 0.88566 0.90686 0.92435 0.97433 1.03178 1.07861 1.13522 1.23014 1.31098 1.32714 1.41060 1.62958 22.24445 22.42926 22.53948 22.56764 22.62378 22.67540 31.35583 31.45706 41.50940 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08189 0.03338 -0.06213 -0.04596 -0.03273 -0.00256 -0.02519 0.03329 -0.01663 -0.00102 0.00000 -0.01698 -0.06257 -0.00622 0.02458 0.00000 -0.00221 -0.00272 0.00000 0.00000 -0.00002 0.00000 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13276 0.85892 0.98125 0.97117 1.09295 1.06454 1.12621 0.34324 0.32851 0.42321 1.15945 0.83079 0.87283 0.63279 0.99711 0.99731 1.00739 0.04775 0.05668 0.35403 1.16048 0.82958 0.95753 0.77136 1.05003 0.82355 0.81756 0.15645 0.20954 0.22171 1.17431 0.81411 0.75825 0.38700 0.87734 0.93631 0.81746 -0.11843 -0.24299 0.22383 1.17435 0.81408 0.76049 0.52664 0.80761 0.97659 0.81133 0.06940 0.17798 0.19599 1.17436 0.81413 0.75411 0.53944 0.93119 0.91292 0.76971 0.09265 0.09703 0.23534 1.17438 0.81421 0.76761 0.46833 0.97527 0.81026 0.80557 0.14474 0.03303 0.20654 1.17440 0.81419 0.76016 0.50131 0.91665 0.95064 0.75057 -0.07628 0.12619 0.23418 1.17458 0.81373 0.78608 0.33446 0.93978 0.80113 0.79382 0.13482 0.24595 0.20554 0.50489 0.18506 0.51049 0.21370 0.50649 0.20420 0.51039 0.24375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.322771 0.043879 0.002209 0.372816 -0.314449 -0.320872 -0.199943 -0.151997 -0.229907 0.310045 0.275812 0.289312 0.245864 0.00000 -5.35686643e-01 -1.56042255e+00 -2.72803172e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3616 -3.9662 -0.0001 4.1934 -67.9356 -47.4413 -52.7583 5.5509 -0.0004 0.0000 -11.8905 8.6037 3.2867 5.5509 -0.0004 0.0000 -46.4321 -14.4936 -0.0018 9.3132 -36.0209 -0.0025 1.9087 3.9753 -0.0004 -0.0009 -1319.4997 -384.7960 -53.5123 9.6759 -0.0214 21.4096 -0.0004 -0.0139 -0.0007 -272.6280 -191.2141 -86.5511 -0.0007 -0.0049 -3.8479 0 -415.154541 9.616E-9 2.794E-4 -8.8402895,6.3966713,2.4436182,4.1269386,-0.0003173,0.0000142 C01 [X(C6H4N2O1)] -0.5356866 -1.5604226 -0.0000273 @ -0.000357432 0.000333593 -0.000002391 0.000682996 -0.000591739 0.000006737 -0.000576484 -0.000126893 -0.000000109 0.000363250 -0.000148674 -0.000000090 -0.000587223 0.000087551 -0.000002256 -0.000051261 0.000419482 0.000000458 -0.000136883 0.000551789 -0.000001814 -0.000050639 -0.000509064 -0.000000751 0.000581323 0.000106396 0.000000148 0.000022278 -0.000000788 0.000000034 0.000018905 -0.000090071 -0.000000150 0.000009389 -0.000059257 -0.000000079 0.000081780 0.000027676 0.000000262 116.077 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;;s2s4;s4;s2;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000084686 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;;s2s4;s4;s2;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23716.inp" -scrdir="/scratch/" chk=000084686-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 000084686 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (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| 0.000728 0.000277 0.001079 0.000452 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.531377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 376.3074979675 98 232 98 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;;s2s4;s4;s2;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 1.326946 0.000000 5.878269 4.881672 0.000000 3.649546 2.437865 2.635474 0.000000 2.362215 1.394118 3.539586 1.409095 0.000000 4.174142 2.847200 3.573927 1.422722 2.459284 0.000000 2.368477 1.399378 5.428515 2.793546 2.406154 2.446524 0.000000 3.645889 2.435216 4.905974 2.425630 2.794569 1.412498 1.398287 0.000000 4.814322 3.739517 1.195308 1.440185 2.452219 2.487681 4.233282 3.756451 0.000000 2.529762 2.099899 3.586758 2.214868 1.090163 3.473258 3.361391 3.882284 2.740782 0.000000 5.265766 3.938820 3.572235 2.190071 3.449179 1.091654 3.442937 2.193368 2.729229 4.388033 0.000000 2.524243 2.096023 6.514266 3.880959 3.354781 3.463140 1.090584 2.211164 5.319498 4.192539 4.387450 0.000000 4.510626 3.410165 5.756595 3.430050 3.887332 2.184045 2.144193 1.093415 4.663013 4.974009 2.546456 2.540423 0.000000 C6H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.1,9.1/rA:13O1NN1C3C3C3C3C3C2HHHH/rB:s1;;;s2s4;s4;s2;s6s7;s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;; 3.4270220 1.2037904 0.8908623 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= 1953 NPrTT= 10354 LenC2= 1881 LenP2D= 7197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.80D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -414.989548553868 -414.846613532633 0.142935021235 -414.695749806303 0.150863726330 -414.680067422999 0.015682383304 -415.140118329679 -0.460050906681 -415.145252272369 -0.005133942690 -415.154007559112 -0.008755286743 -415.154547990861 -0.000540431749 -415.154592683916 -0.000044693055 -415.154598723407 -0.000006039490 -415.154599907042 -0.000001183635 -415.154548710108 0.000051196934 -415.154548339827 0.000000370282 -415.154548800082 -0.000000460256 -415.154548805833 -0.000000005750 -415.154548820077 -0.000000014244 -415.154548820885 -0.000000000808 -415.154548820967 -0.000000000082 -415.154548820981 -0.000000000014 -415.154548820985 -0.000000000004 -415.154548821 20 4.132163723825e+02 -1.720174424541e+03 5.154960053696e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12726898. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.95D-15 2.38D-09 XBig12= 4.60D+02 1.48D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.95D-15 2.38D-09 XBig12= 2.52D+02 4.30D+00. 39 vectors produced by pass 2 Test12= 4.95D-15 2.38D-09 XBig12= 2.19D+00 2.33D-01. 39 vectors produced by pass 3 Test12= 4.95D-15 2.38D-09 XBig12= 1.99D-03 6.99D-03. 36 vectors produced by pass 4 Test12= 4.95D-15 2.38D-09 XBig12= 6.57D-07 1.06D-04. 9 vectors produced by pass 5 Test12= 4.95D-15 2.38D-09 XBig12= 8.66D-11 1.24D-06. 2 vectors produced by pass 6 Test12= 4.95D-15 2.38D-09 XBig12= 8.36D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 203 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.668 3.165 89.026 -0.002 0.000 30.681 313.218 51.856 238.518 -0.006 0.000 43.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT237.400S 2017-06-14T15:44:03.000+02:00 -18.76644 -14.16225 -14.04337 -9.99405 -9.98548 -9.98082 -9.97538 -9.96303 -9.95998 -1.03313 -0.86697 -0.85120 -0.76785 -0.75361 -0.65815 -0.61793 -0.54109 -0.50433 -0.49327 -0.44666 -0.44362 -0.42728 -0.38999 -0.37879 -0.37041 -0.32607 -0.32252 -0.31929 -0.27874 -0.22008 -0.21413 -0.11690 -0.10260 -0.04111 -0.01391 0.04936 0.06134 0.08298 0.09369 0.11168 0.11682 0.12185 0.14509 0.17398 0.21025 0.22304 0.23474 0.24088 0.26866 0.27935 0.29409 0.29776 0.31525 0.33874 0.34342 0.34365 0.36005 0.37124 0.37335 0.40093 0.41496 0.42289 0.43663 0.50974 0.54396 0.55426 0.56720 0.58059 0.58880 0.60624 0.62200 0.67159 0.70760 0.80072 0.81456 0.84111 0.87839 0.88566 0.90686 0.92436 0.97433 1.03178 1.07861 1.13522 1.23013 1.31098 1.32714 1.41059 1.62958 22.24445 22.42926 22.53948 22.56764 22.62377 22.67540 31.35583 31.45706 41.50940 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.322772 0.043862 0.002206 0.372792 -0.314411 -0.320879 -0.199935 -0.152002 -0.229900 0.310040 0.275819 0.289312 0.245868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.322772 0.043862 0.002206 0.372792 -0.004371 -0.045060 0.089377 0.093866 -0.229900 0.00000 -5.02594667e-01 1.57139673e+00 2.73846421e-05 1.24667762e+02 3.16509145e+00 8.90258903e+01 -2.35339898e-03 2.11473996e-04 3.06810802e+01 -6.8208 -0.0006 0.0002 0.0007 15.6549 15.7596 143.6367 147.4774 194.3044 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 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 143.6249 147.4745 194.3024 387.3005 420.6488 456.8947 467.8529 534.7114 565.9127 626.0189 669.8660 720.8438 794.8935 868.2778 885.4268 937.7243 970.7668 995.6046 1086.9065 1153.2775 1171.6865 1272.6737 1279.8920 1301.0252 1409.5518 1473.0460 1535.6070 1603.8803 2190.0174 3170.5373 3195.1323 3213.7193 3217.6910 6.3942 9.1738 5.0165 4.8455 9.3950 8.3905 3.7367 8.5299 6.6993 5.6646 2.0952 7.7345 1.4470 1.5582 1.4202 3.5811 1.3200 6.0028 1.6871 2.4596 1.1279 5.5838 5.3262 1.3345 2.3520 3.2885 4.9568 5.9927 12.6283 1.0893 1.0962 1.0945 1.0980 0.0777 0.1176 0.1116 0.4282 0.9795 1.0320 0.4819 1.4369 1.2641 1.3080 0.5539 2.3679 0.5387 0.6921 0.6560 1.8553 0.7329 3.5057 1.1743 1.9274 0.9123 5.3286 5.1406 1.3309 2.7533 4.2041 6.8868 9.0828 35.6853 6.4514 6.5936 6.6598 6.6979 2.3728 5.4090 2.8882 0.1125 1.8634 1.7858 5.8636 5.9063 0.3119 0.1711 30.1520 0.7472 61.2938 38.6001 1.6538 6.0790 0.5367 26.8678 4.2468 20.2853 12.7616 64.4484 16.3799 3.4978 31.6083 19.0699 16.7353 37.4318 10.0051 4.2434 0.6857 3.2312 1.8362 8 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.38 0.00 0.00 -0.31 0.00 0.00 -0.33 0.00 0.00 -0.18 0.00 0.00 0.21 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 -0.44 0.00 0.00 -0.18 0.00 0.00 0.49 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