Gaussian 09 GINC-KIMIK2028 CBGUSER 000291569 EM64L-G09RevD.01 11-Apr-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 144.08709999999996 0 1 AuxInfo=1/0/N:9,7,11,6,5,10,8,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s5;s1s3;s7;s2s4s6;s8s9;s6;s6;s3;s7;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25499.inp" -scrdir="/scratch/" chk=000291569.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 000291569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 8 10 5 8 14 10 18 19 6 7 10 12 13 9 15 11 11 16 17 1.2154 1.2159 1.3944 1.4524 1.0235 1.392 1.011 1.0049 1.4981 1.3738 1.5231 1.1208 1.1127 1.4304 1.0875 1.4498 1.3608 1.0933 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 10 10 18 3 3 6 5 5 5 10 10 12 5 5 9 1 1 3 7 7 11 2 2 4 8 8 9 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 14 14 18 19 19 6 7 7 10 12 13 12 13 13 9 15 15 3 11 11 11 16 16 4 6 6 9 17 17 122.4889 120.3652 117.1101 119.1634 123.2969 116.0241 117.4737 119.9275 122.5952 113.6989 109.4727 113.2187 107.583 108.6198 103.6322 119.8881 120.8878 119.2232 115.5129 129.5363 114.9492 121.0193 118.0409 120.9398 120.7774 122.5653 116.5743 121.7215 115.4629 122.8148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 5 5 14 14 18 18 19 19 3 3 3 7 7 7 3 3 6 6 5 5 12 12 13 13 5 5 15 15 1 1 3 3 7 7 16 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 6 7 6 7 1 11 1 11 2 6 2 6 10 12 13 10 12 13 9 15 9 15 2 4 2 4 2 4 11 16 11 16 9 17 9 17 8 17 8 17 -179.8033 0.8645 -2.0444 178.6233 179.8288 -0.588 2.0012 -178.4157 6.0461 -177.1832 171.4319 -11.7973 -111.308 128.3521 13.2837 68.0051 -52.3348 -167.4032 -0.7715 179.5765 179.9317 0.2797 -135.1669 48.1252 -13.7676 169.5245 97.8039 -78.9039 0.456 -179.5617 -179.8862 0.0961 179.7715 -0.5519 0.2593 179.9359 -0.2051 -179.8578 179.8131 0.1605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3230 LenP2D= 11685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.59D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00258 0.01271 0.01363 0.01537 0.01730 0.01835 0.01854 0.01919 0.02057 0.02181 0.02257 0.03700 0.04325 0.04701 0.05932 0.08876 0.13603 0.14786 0.15970 0.15996 0.16003 0.16080 0.16099 0.20889 0.21589 0.22607 0.23746 0.24084 0.25044 0.25866 0.27198 0.30104 0.31547 0.31887 0.32332 0.34435 0.34702 0.35106 0.35134 0.37668 0.39831 0.43840 0.44908 0.45955 0.46588 0.47133 0.49214 0.52503 0.82786 0.98174 RFO step: Lambda=-8.88925759D-08. 1 2 3 0.00269191 0.00000280 0.00000000 0.00000215 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.39809 2.38616 2.62123 2.71648 1.94033 2.60841 1.92703 1.92785 2.85567 2.63151 2.93744 2.08722 2.08737 2.71811 2.06478 2.75970 2.62240 2.07105 2.06571 2.19984 2.09079 1.99256 2.06889 2.12528 2.08866 2.04689 2.06953 2.16636 2.01994 1.91080 1.94897 1.86596 1.84775 1.86212 2.08049 2.08709 2.11533 2.08858 2.21700 1.97761 2.11798 2.07708 2.08811 2.15034 2.11352 2.01883 2.12091 2.02937 2.13289 3.11697 0.00488 -0.02727 -3.13937 3.13915 -0.00157 0.00008 -3.14064 -0.00961 -3.11761 -3.12268 0.05250 -1.33606 2.83761 0.77937 1.77423 -0.33528 -2.39352 -0.00670 -3.12320 -3.11662 0.05006 2.67630 -0.49811 -1.47337 1.63540 0.50734 -2.66708 0.00574 -3.13095 3.12183 -0.01486 -3.14031 -0.00473 0.00033 3.13591 -0.00248 -3.13770 3.13418 -0.00104 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00010 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00005 0.00000 0.00009 -0.00002 -0.00009 0.00001 -0.00003 -0.00017 0.00005 0.00019 0.00007 -0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00002 0.00003 -0.00005 0.00018 -0.00007 -0.00013 0.00018 0.00015 0.00035 -0.00036 -0.00020 -0.00019 0.00004 -0.00001 -0.00004 0.00002 0.00004 -0.00006 -0.00001 -0.00004 0.00005 0.00012 -0.00029 0.00013 0.00004 -0.00007 0.00003 0.00032 0.00023 0.00035 0.00025 -0.00045 -0.00034 -0.00047 -0.00036 -0.00036 0.00064 -0.00055 0.00045 -0.00329 -0.00307 -0.00315 -0.00319 -0.00296 -0.00305 -0.00005 0.00005 -0.00016 -0.00006 0.00100 0.00003 0.00104 0.00007 0.00058 -0.00039 0.00002 -0.00004 -0.00008 -0.00014 0.00041 0.00039 0.00029 0.00027 -0.00015 -0.00013 -0.00009 -0.00007 0.00009 0.00008 -0.00006 -0.00005 0.00000 -0.00008 0.00000 0.00005 -0.00001 0.00005 0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00002 0.00000 0.00007 -0.00007 0.00009 -0.00023 0.00016 -0.00005 -0.00001 0.00007 0.00039 0.00000 -0.00006 -0.00020 -0.00010 -0.00007 0.00000 -0.00003 0.00003 -0.00004 -0.00002 0.00007 0.00002 0.00003 -0.00006 0.00000 -0.00009 0.00009 -0.00007 0.00011 -0.00004 -0.00034 -0.00061 -0.00004 -0.00031 0.00058 0.00064 0.00029 0.00035 0.00055 0.00042 -0.00026 -0.00039 -0.00102 -0.00103 -0.00090 -0.00074 -0.00075 -0.00062 0.00022 0.00056 -0.00006 0.00028 0.00068 0.00081 0.00078 0.00091 0.00057 0.00069 0.00006 0.00005 -0.00029 -0.00029 -0.00026 -0.00029 -0.00032 -0.00035 0.00001 0.00004 0.00001 0.00004 -0.00004 0.00003 -0.00006 0.00005 -0.00002 -0.00018 0.00000 0.00002 -0.00018 0.00010 0.00020 0.00010 -0.00006 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00007 0.00011 -0.00020 0.00011 0.00013 -0.00008 -0.00005 0.00057 0.00015 0.00029 -0.00056 -0.00030 -0.00026 0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00013 -0.00038 0.00023 -0.00003 0.00004 -0.00001 -0.00002 -0.00038 0.00031 -0.00005 0.00013 0.00030 -0.00018 -0.00001 0.00018 0.00106 -0.00081 0.00007 -0.00431 -0.00409 -0.00405 -0.00393 -0.00371 -0.00367 0.00017 0.00061 -0.00022 0.00022 0.00168 0.00083 0.00183 0.00098 0.00115 0.00031 0.00008 0.00001 -0.00037 -0.00043 0.00015 0.00011 -0.00003 -0.00008 -0.00015 -0.00010 -0.00008 -0.00003 2.39805 2.38618 2.62116 2.71653 1.94031 2.60823 1.92703 1.92787 2.85550 2.63161 2.93765 2.08732 2.08731 2.71807 2.06480 2.75970 2.62241 2.07106 2.06570 2.19989 2.09080 1.99249 2.06900 2.12509 2.08877 2.04702 2.06945 2.16631 2.02051 1.91095 1.94926 1.86540 1.84745 1.86186 2.08052 2.08706 2.11532 2.08855 2.21702 1.97761 2.11800 2.07707 2.08810 2.15047 2.11314 2.01906 2.12088 2.02941 2.13288 3.11695 0.00450 -0.02697 -3.13942 3.13928 -0.00127 -0.00010 -3.14064 -0.00943 -3.11656 -3.12349 0.05257 -1.34037 2.83352 0.77532 1.77031 -0.33899 -2.39718 -0.00653 -3.12260 -3.11684 0.05028 2.67798 -0.49728 -1.47154 1.63639 0.50849 -2.66677 0.00582 -3.13094 3.12146 -0.01529 -3.14016 -0.00462 0.00030 3.13584 -0.00262 -3.13780 3.13411 -0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000019 0.009638 0.002692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.366145e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 8 10 5 8 14 10 18 19 6 7 10 12 13 9 15 11 11 16 17 1.269 1.2627 1.3871 1.4375 1.0268 1.3803 1.0197 1.0202 1.5112 1.3925 1.5544 1.1045 1.1046 1.4384 1.0926 1.4604 1.3877 1.096 1.0931 -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 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 5 5 8 10 10 18 3 3 6 5 5 5 10 10 12 5 5 9 1 1 3 7 7 11 2 2 4 8 8 9 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 14 14 18 19 19 6 7 7 10 12 13 12 13 13 9 15 15 3 11 11 11 16 16 4 6 6 9 17 17 126.0415 119.7932 114.1651 118.5387 121.7698 119.6715 117.278 118.5753 124.1233 115.7342 109.4806 111.6678 106.9116 105.8682 106.6919 119.2031 119.5817 121.1992 119.6666 127.0248 113.3085 121.3515 119.0079 119.64 123.2054 121.0957 115.6704 121.519 116.2745 122.2056 -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 = -0.0001|-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 8 8 14 14 5 5 14 14 18 18 19 19 3 3 3 7 7 7 3 3 6 6 5 5 12 12 13 13 5 5 15 15 1 1 3 3 7 7 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 6 7 6 7 1 11 1 11 2 6 2 6 10 12 13 10 12 13 9 15 9 15 2 4 2 4 2 4 11 16 11 16 9 17 9 17 8 17 8 178.5895 0.2796 -1.5627 -179.8726 179.86 -0.09 0.0047 -179.9452 -0.5507 -178.6262 -178.9165 3.0081 -76.5509 162.5829 44.6545 101.6562 -19.21 -137.1385 -0.3837 -178.9464 -178.5691 2.8682 153.3408 -28.5397 -84.4177 93.7017 29.0684 -152.8122 0.3291 -179.3903 178.8678 -0.8516 -179.9266 -0.2709 0.019 179.6746 -0.1421 -179.7772 179.5755 -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 0 144.08709999999996 AuxInfo=1/0/N:9,7,11,6,5,10,8,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s5;s1s3;s7;s2s4s6;s8s9;s6;s6;s3;s7;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.856871 0.000000 2.259968 4.658546 0.000000 5.407101 2.268950 3.554643 0.000000 3.548519 3.557025 1.394402 2.950066 0.000000 4.730098 2.406662 2.473065 2.480788 1.498089 0.000000 4.067998 4.001414 2.396477 3.599231 1.373796 2.519712 0.000000 1.215442 5.926167 1.452401 4.643615 2.495892 3.838769 2.860199 0.000000 3.609159 5.374024 2.782491 4.640887 2.427322 3.825513 1.430425 2.455233 0.000000 5.671230 1.215919 3.508808 1.391958 2.529497 1.523111 3.193747 4.779426 4.506599 0.000000 2.413017 6.160688 2.446998 5.060354 2.816360 4.313725 2.429798 1.449797 1.360762 5.128785 0.000000 5.468056 2.529023 3.254960 3.388138 2.149405 1.120809 2.789798 4.522781 4.149825 2.146503 4.820494 0.000000 4.706258 2.978395 2.602003 2.900315 2.190139 1.112699 3.443952 4.050330 4.611342 2.154112 4.839097 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1.772258 0.000000 2.491457 3.914853 1.026778 3.622871 2.096097 2.629167 3.322584 2.080655 3.784376 3.189928 3.334925 3.667403 2.516889 0.000000 5.257080 4.897748 3.381923 3.694968 2.152966 2.796410 1.092637 3.992086 2.211555 3.743658 3.453382 2.479503 3.695596 4.232607 0.000000 4.585987 6.890437 3.853877 5.276822 3.427055 4.750668 2.190632 3.475914 1.095954 5.646116 2.152014 4.815115 5.502154 4.880288 2.535977 0.000000 2.708622 7.397473 3.406923 5.903508 3.932824 5.440022 3.468109 2.177371 2.176607 6.238046 1.093125 5.958941 5.906059 4.229911 4.376022 2.512461 0.000000 6.063414 2.564055 4.361190 1.019740 3.886541 3.425016 4.481942 5.337328 5.408276 2.071243 5.769209 3.888381 4.163547 4.392492 4.625997 6.122607 6.678756 0.000000 4.924606 3.241516 3.147865 1.020174 2.509891 2.645837 2.815908 3.981492 3.663731 2.104476 4.148431 3.103928 3.622343 3.553118 3.064445 4.359612 5.075310 1.763686 0.000000 2.1040004 0.6617132 0.5747386 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3226 LenP2D= 11639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.73D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.560268323721 -530.618479023099 -0.058210699378 -530.698842897320 -0.080363874221 -530.242865272642 0.455977624678 -530.822004388559 -0.579139115917 -530.846654466849 -0.024650078290 -530.850052603613 -0.003398136764 -530.850790052746 -0.000737449133 -530.850812622125 -0.000022569379 -530.850818680400 -0.000006058274 -530.850873108786 -0.000054428386 -530.850873043465 0.000000065322 -530.850873257141 -0.000000213676 -530.850873335804 -0.000000078664 -530.850873353911 -0.000000018107 -530.850873354898 -0.000000000987 -530.850873354919 -0.000000000020 -530.850873354923 -0.000000000005 -530.850873354927 -0.000000000004 -530.850873355 19 5.289323788430e+02 -2.398425006362e+03 7.594934204492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21568523e-01 -2.32602698e-01 3.70121982e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.053429353 0.061848370 -0.003679502 -0.057567073 -0.038699990 -0.011382154 -0.004632783 -0.028257330 0.010932711 0.004407948 -0.002669326 -0.003238328 0.000622790 0.017642190 -0.010176788 -0.001071058 -0.006746957 -0.021514385 0.003532160 -0.011945760 0.005855790 -0.046534165 -0.033925398 -0.004139690 -0.012674096 -0.016235926 0.002300168 0.034915154 0.035302120 0.017229351 0.016743438 0.013296840 0.001115919 -0.001073801 0.006203830 0.009807172 0.002808713 0.000469457 0.004893825 0.003196824 0.001663386 -0.000072927 -0.004514412 -0.001048736 -0.001752076 0.001969774 -0.000851430 0.001158354 0.002151723 -0.000285314 0.000910683 -0.009017675 -0.001747312 0.002316270 0.013307185 0.005987287 -0.000564391 0.061848370 0.019298600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -530.865661336953 -530.865960018913 -0.000298681961 -530.865956976103 0.000003042811 -530.865961849045 -0.000004872942 -530.865906190268 0.000055658777 -530.865905606431 0.000000583837 -530.865906424841 -0.000000818410 -530.865906434330 -0.000000009489 -530.865906462228 -0.000000027897 -530.865906463252 -0.000000001025 -530.865906463306 -0.000000000054 -530.865906463318 -0.000000000012 -530.865906463314 0.000000000003 -530.865906463 13 5.283888370582e+02 -2.388489903799e+03 7.547957180206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.751308 -18.734223 -14.066493 -14.040265 -10.027608 -10.010188 -9.990260 -9.943692 -9.942142 -9.930791 -9.924628 -0.964994 -0.953145 -0.889244 -0.846826 -0.759591 -0.739841 -0.671793 -0.603084 -0.589329 -0.559141 -0.516999 -0.511280 -0.472163 -0.449080 -0.432505 -0.422854 -0.409373 -0.388676 -0.381592 -0.365058 -0.349522 -0.344192 -0.340490 -0.309690 -0.287082 -0.248067 -0.223640 -0.210037 -0.203060 -0.090411 -0.046399 -0.037655 0.041253 0.051527 0.063616 0.083530 0.092135 0.101107 0.112121 0.120203 0.134758 0.138424 0.155722 0.169038 0.183839 0.199511 0.222855 0.235784 0.244589 0.257838 0.265875 0.286900 0.291701 0.304869 0.316696 0.321966 0.330325 0.338695 0.347041 0.363609 0.375762 0.387112 0.397123 0.403187 0.436576 0.447435 0.454746 0.471754 0.483740 0.490521 0.500967 0.546497 0.555694 0.582606 0.592161 0.614924 0.635049 0.681760 0.737307 0.752380 0.762408 0.783704 0.796299 0.803668 0.837172 0.846867 0.873583 0.881390 0.914200 0.934315 0.964392 0.980841 1.044654 1.052540 1.089011 1.101896 1.144824 1.223446 1.275215 1.285365 1.378933 1.441416 1.658952 1.701357 22.285270 22.417688 22.466407 22.511192 22.600219 22.629659 22.710607 31.423680 31.464487 41.534224 41.568148 29.117637 29.117716 22.043997 22.045888 15.959262 15.957748 15.956447 15.954784 15.956248 15.954760 15.954828 2.487606 2.339724 2.162758 2.140227 1.640647 1.622908 1.680801 1.548865 1.689088 1.673108 1.376130 1.352474 1.428078 1.451005 1.335643 1.330304 1.255727 1.503555 1.506171 2.123177 1.732903 1.647144 1.838681 1.471617 1.320942 2.007297 2.306495 2.379398 1.822632 1.620327 1.920328 2.011059 1.385242 1.406103 1.867728 1.191116 1.391997 1.266152 1.550859 1.466583 1.273903 1.251495 1.599641 1.910349 1.243289 1.619546 1.632425 1.214477 1.476233 1.435251 1.332081 1.636354 1.786789 1.966734 1.594252 1.474916 1.913717 1.686211 1.861821 1.881251 1.845687 1.663390 1.799947 1.909197 2.420081 2.850846 2.133682 2.132786 3.030899 2.003065 2.522928 3.272842 2.368512 1.845624 2.652612 2.113246 2.184374 2.252251 2.514144 2.412493 2.607591 2.735315 2.759052 2.891298 2.766658 2.794100 2.805247 2.922169 2.978421 3.073030 2.861648 2.987538 2.786501 2.799705 2.724035 2.732089 2.646472 2.647793 3.025315 3.190958 3.073187 3.493419 5.132005 5.205307 57.409457 57.406015 57.403542 57.396765 57.399272 57.386584 57.385876 80.073954 80.074261 105.845335 105.843263 5.283888370582D+02 PT1323.800S 2018-04-11T00:42:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.233123 -0.213019 -0.443045 -0.606983 0.405024 -0.635686 -0.363790 0.076008 -0.134067 0.214750 -0.308355 0.265865 0.245870 0.325010 0.254993 0.237527 0.250985 0.335562 0.326474 0.00000 -10.01019 -9.99026 -9.94369 -9.94214 -9.93079 -9.92463 -0.96499 -0.95315 -0.88924 -0.84683 -0.75959 -0.73984 -0.67179 -0.60308 -0.58933 -0.55914 -0.51700 -0.51128 -0.47216 -0.44908 -0.43250 -0.42285 -0.40937 -0.38868 -0.38159 -0.36506 -0.34952 -0.34419 -0.34049 -0.30969 -0.28708 -0.24807 -0.22364 -0.21004 -0.20306 -0.09041 -0.04640 -0.03765 0.04125 0.05153 0.06362 0.08353 0.09214 0.10111 0.11212 0.12020 0.13476 0.13842 0.15572 0.16904 0.18384 0.19951 0.22285 0.23578 0.24459 0.25784 0.26587 0.28690 0.29170 0.30487 0.31670 0.32197 0.33033 0.33869 0.34704 0.36361 0.37576 0.38711 0.39712 0.40319 0.43658 0.44743 0.45475 0.47175 0.48374 0.49052 0.50097 0.54650 0.55569 0.58261 0.59216 0.61492 0.63505 0.68176 0.73731 0.75238 0.76241 0.78370 0.79630 0.80367 0.83717 0.84687 0.87358 0.88139 0.91420 0.93432 0.96439 0.98084 1.04465 1.05254 1.08901 1.10190 1.14482 1.22345 1.27521 1.28536 1.37893 1.44142 1.65895 1.70136 22.28527 22.41769 22.46641 22.51119 22.60022 22.62966 22.71061 31.42368 31.46449 41.53422 41.56815 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 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 1.13252 0.85918 0.97281 0.86024 1.20054 1.06498 1.10956 0.39116 0.26935 0.40330 1.13253 0.85918 0.97559 0.85331 1.06883 1.04996 1.25568 0.28206 0.35269 0.41747 1.15923 0.83100 0.83461 0.74668 1.00837 1.00528 1.08782 0.15551 0.16884 0.39086 1.15913 0.83130 0.82745 0.71887 1.04602 1.12955 0.96530 0.29756 0.45404 0.17000 1.17442 0.81406 0.76484 0.32951 0.87410 0.85617 0.82007 -0.09075 -0.04734 0.13298 1.17421 0.81415 0.72420 0.68997 0.85103 0.94119 0.91563 0.07325 0.24665 0.18451 1.17428 0.81421 0.74201 0.54350 0.89778 0.91166 0.83886 0.09580 0.17396 0.19750 1.17454 0.81409 0.79171 0.22982 0.80403 0.89513 0.79310 0.15379 0.09708 0.17844 1.17446 0.81415 0.76200 0.49743 0.88630 0.92549 0.77888 0.01155 0.09034 0.20401 1.17461 0.81418 0.79345 0.24338 0.84347 0.76802 0.84598 0.09432 0.14452 0.07159 1.17437 0.81416 0.75372 0.54347 0.92560 0.88075 0.81118 0.16823 -0.00042 0.21617 0.50559 0.22560 0.50410 0.23927 0.48689 0.17423 0.51329 0.23711 0.51388 0.24880 0.50934 0.23869 0.48679 0.17270 0.48771 0.16812 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.263647 -0.247286 -0.388211 -0.599235 0.371941 -0.614774 -0.389566 0.068256 -0.144612 0.206475 -0.287238 0.268814 0.256632 0.338880 0.249601 0.237321 0.251970 0.340508 0.344170 0.00000 -3.30727781e-01 -1.74860950e+00 8.76078673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8406 -4.4445 2.2268 5.0417 -83.8052 -68.8293 -59.9166 -5.1728 -5.0986 1.4562 -12.9548 2.0211 10.9337 -5.1728 -5.0986 1.4562 81.0986 -66.0594 46.9014 -8.5552 -62.3576 63.7787 4.1204 -9.0607 20.4544 -13.9406 -2054.0780 -528.8009 -271.8744 32.9988 -197.8523 -23.2146 43.6142 -109.3327 48.9071 -457.0553 -337.0761 -127.8770 71.5280 -23.7477 6.6480 0 -530.8659065 4.78E-9 2.433E-5 -9.6315954,1.5026343,8.1289611,-3.8458299,-3.79065,1.0826512 C01 [X(C7H8N2O2)] -0.3307278 -1.7486095 0.8760787 @ -0.000004802 -0.000003537 -0.000007643 -0.000029647 -0.000031939 -0.000022937 0.000004586 -0.000032956 -0.000044115 -0.000044266 0.000024526 -0.000017908 -0.000037131 0.000024590 -0.000011484 0.000083286 0.000034553 0.000027489 0.000020314 -0.000003321 0.000030472 -0.000011612 0.000017252 0.000006346 0.000001696 -0.000003348 -0.000016790 0.000049976 0.000033489 0.000065147 0.000015998 0.000010801 -0.000005292 -0.000025109 -0.000023649 -0.000012624 -0.000030269 -0.000015771 0.000013531 0.000000777 -0.000001917 0.000007283 0.000004991 -0.000003768 -0.000003365 0.000005144 0.000006460 0.000004030 -0.000002146 0.000003870 -0.000004669 -0.000008342 -0.000013960 0.000005547 0.000006556 -0.000021374 -0.000013018 144.08709999999996 AuxInfo=1/0/N:9,7,11,6,5,10,8,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s5;s1s3;s7;s2s4s6;s8s9;s6;s6;s3;s7;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000291569 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:9,7,11,6,5,10,8,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s5;s1s3;s7;s2s4s6;s8s9;s6;s6;s3;s7;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26245.inp" -scrdir="/scratch/" chk=000291569-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 000291569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000114 0.000036 0.037625 0.013455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.013200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.4394332906 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,7,11,6,5,10,8,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s5;s1s3;s7;s2s4s6;s8s9;s6;s6;s3;s7;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.275525 0.000000 2.341492 4.237417 0.000000 5.373435 2.325650 3.483706 0.000000 3.640285 3.721310 1.387093 2.883234 0.000000 4.808139 2.457251 2.475672 2.486043 1.511156 0.000000 4.164991 4.778184 2.389764 3.509585 1.392534 2.565873 0.000000 1.269013 5.604322 1.437499 4.534875 2.517298 3.851573 2.899582 0.000000 3.677696 6.011581 2.758051 4.516103 2.441835 3.864880 1.438362 2.485429 0.000000 5.402039 1.262699 3.261926 1.380309 2.596091 1.554428 3.570229 4.587209 4.783142 0.000000 2.444375 6.347504 2.420823 4.934884 2.839971 4.348070 2.464075 1.460372 1.387715 5.184180 0.000000 5.705656 2.907516 3.373453 2.992189 2.148666 1.104507 2.687990 4.646029 4.110719 2.152915 4.877463 0.000000 4.878314 2.565701 2.701798 3.324488 2.176313 1.104590 3.377644 4.109157 4.559517 2.138998 4.841813 1.772258 0.000000 2.491458 3.914853 1.026778 3.622871 2.096097 2.629167 3.322584 2.080655 3.784376 3.189928 3.334926 3.667403 2.516889 0.000000 5.257080 4.897748 3.381922 3.694968 2.152966 2.796409 1.092636 3.992086 2.211554 3.743658 3.453382 2.479504 3.695596 4.232607 0.000000 4.585987 6.890437 3.853877 5.276821 3.427054 4.750667 2.190632 3.475915 1.095954 5.646116 2.152013 4.815115 5.502154 4.880288 2.535976 0.000000 2.708623 7.397473 3.406924 5.903508 3.932825 5.440022 3.468110 2.177371 2.176607 6.238047 1.093126 5.958942 5.906060 4.229912 4.376022 2.512461 0.000000 6.063415 2.564055 4.361191 1.019741 3.886541 3.425017 4.481942 5.337328 5.408275 2.071243 5.769209 3.888382 4.163548 4.392492 4.625998 6.122607 6.678757 0.000000 4.924607 3.241515 3.147865 1.020174 2.509891 2.645836 2.815908 3.981493 3.663731 2.104476 4.148431 3.103929 3.622343 3.553118 3.064445 4.359612 5.075311 1.763686 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,7,11,6,5,10,8,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s5;s1s3;s7;s2s4s6;s8s9;s6;s6;s3;s7;s9;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.1040003 0.6617132 0.5747386 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= 3403 NPrTT= 17646 LenC2= 3226 LenP2D= 11639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.73D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.575319798612 -530.539354069184 0.035965729428 -530.553956899057 -0.014602829873 -528.369626365089 2.184330533968 -530.723155689701 -2.353529324612 -530.788012834709 -0.064857145008 -530.800254594699 -0.012241759989 -530.857961002657 -0.057706407958 -530.864626240665 -0.006665238008 -530.865784306940 -0.001158066276 -530.865919917776 -0.000135610835 -530.865927625979 -0.000007708204 -530.865928382378 -0.000000756399 -530.865917954236 0.000010428143 -530.865918075750 -0.000000121514 -530.865918058428 0.000000017322 -530.865918113074 -0.000000054646 -530.865918122810 -0.000000009737 -530.865918123075 -0.000000000264 -530.865918123125 -0.000000000051 -530.865918123132 -0.000000000006 -530.865918123126 0.000000000005 -530.865918123 22 5.283887203760e+02 -2.388489545073e+03 7.547954732828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33062568. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 3.01D+02 1.36D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 9.33D+01 1.56D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 3.33D-01 8.07D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 2.55D-04 1.67D-03. 41 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 3.82D-08 2.06D-05. 4 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 1.01D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.75D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.82D-15 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.166 -0.793 99.052 -12.716 2.178 63.073 238.014 9.428 227.381 -45.276 7.377 107.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563.500S 2018-04-11T00:45:05.000+02:00 -18.75130 -18.73423 -14.06649 -14.04027 -10.02761 -10.01020 -9.99026 -9.94370 -9.94216 -9.93079 -9.92465 -0.96499 -0.95315 -0.88925 -0.84683 -0.75960 -0.73984 -0.67180 -0.60309 -0.58933 -0.55914 -0.51700 -0.51128 -0.47217 -0.44908 -0.43251 -0.42285 -0.40938 -0.38868 -0.38160 -0.36506 -0.34952 -0.34420 -0.34049 -0.30969 -0.28709 -0.24807 -0.22364 -0.21004 -0.20307 -0.09042 -0.04640 -0.03766 0.04125 0.05152 0.06361 0.08352 0.09213 0.10110 0.11211 0.12020 0.13476 0.13841 0.15572 0.16903 0.18384 0.19949 0.22284 0.23578 0.24457 0.25776 0.26583 0.28687 0.29169 0.30486 0.31668 0.32198 0.33030 0.33867 0.34701 0.36358 0.37571 0.38713 0.39711 0.40317 0.43654 0.44744 0.45477 0.47174 0.48374 0.49053 0.50098 0.54649 0.55569 0.58263 0.59216 0.61490 0.63509 0.68177 0.73730 0.75237 0.76240 0.78370 0.79631 0.80365 0.83716 0.84689 0.87359 0.88138 0.91420 0.93432 0.96437 0.98084 1.04465 1.05254 1.08895 1.10190 1.14482 1.22345 1.27520 1.28534 1.37895 1.44146 1.65893 1.70137 22.28526 22.41768 22.46640 22.51118 22.60021 22.62965 22.71060 31.42368 31.46449 41.53423 41.56815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.263670 -0.247250 -0.388191 -0.599180 0.371876 -0.614811 -0.389528 0.068356 -0.144663 0.206399 -0.287273 0.268829 0.256635 0.338879 0.249589 0.237328 0.252000 0.340509 0.344166 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.263670 -0.247250 -0.049311 0.085494 0.371876 -0.089347 -0.139939 0.068356 0.092664 0.206399 -0.035273 0.00000 1.80616703e-01 1.93735592e+00 3.85456019e-01 1.25165799e+02 -7.92845512e-01 9.90524503e+01 -1.27161751e+01 2.17843490e+00 6.30729758e+01 -9.3952 -5.5898 -2.7187 -0.0010 -0.0010 -0.0008 37.1866 42.0949 85.8234 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 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 37.1494 42.0693 85.8216 173.8557 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1.1005 0.9196 1.5872 1.9267 1.6908 2.8333 1.4611 2.5785 3.2915 1.4956 9.8815 2.1314 5.5169 7.9012 10.0480 5.6987 6.1570 6.3233 6.4952 6.5679 7.7364 7.5667 8.7146 4.7156 6.8556 2.9293 3.4022 6.3128 1.1738 10.6997 7.8817 6.8627 5.7355 10.9412 2.4054 54.2706 132.0007 20.2557 56.9827 32.6157 13.6971 7.4378 91.0749 20.3885 1.6538 10.6875 3.2669 0.8950 11.7577 2.4064 3.0269 37.9749 4.0255 3.5440 6.5622 66.0264 101.3671 5.7663 6.0656 11.1326 15.3451 36.5936 170.9287 201.1012 310.3161 368.5444 7.1985 2.9658 16.0635 4.2944 3.0597 37.7554 27.1877 54.6014 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.20 0.05 -0.09 0.19 0.28 0.04 -0.10 -0.09 -0.05 -0.03 0.05 -0.02 -0.01 -0.14 -0.02 -0.02 -0.23 -0.04 0.10 -0.10 0.06 -0.10 0.01 -0.03 0.12 0.00 0.10 0.06 0.06 0.00 0.02 0.05 0.07 -0.05 -0.31 -0.28 -0.04 -0.41 0.12 -0.19 -0.11 -0.11 0.18 -0.14 0.08 0.21 0.03 0.17 0.03 0.12 0.10 0.02 0.23 -0.01 -0.12 -0.10 -0.05 0.04 0.02 0.15 0.14 0.23 -0.08 0.02 0.02 0.07 -0.13 -0.39 0.06 0.00 0.03 0.00 0.01 0.03 0.02 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