Gaussian 09 GINC-KIMIK2063 CBGUSER 000212069 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,8,10,9,5,7,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:30NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;s4;s5;s4;s2s6;s6;s3s10;s8s11;s7;s7;s13;s14;s15s16;s5;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5787.inp" -scrdir="/scratch/" chk=000212069.chk nprocshared=4 mem=3GB #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 000212069 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 2 4 5 9 11 29 30 6 8 7 18 19 9 10 13 14 12 20 21 11 22 12 23 15 24 16 25 17 26 17 27 28 1.3603 1.4099 1.4756 1.3553 1.4231 1.0103 1.0109 1.4353 1.4114 1.5114 1.116 1.121 1.4424 1.4054 1.4024 1.4014 1.3767 1.0872 1.0762 1.393 1.0848 1.4378 1.0885 1.3969 1.0914 1.3983 1.0879 1.3991 1.0893 1.3982 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 4 1 11 11 29 1 1 6 1 1 1 7 7 18 4 4 9 5 5 13 4 4 12 2 2 6 6 6 11 3 3 10 8 8 11 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 9 29 30 30 6 8 8 7 18 19 18 19 19 9 10 10 13 14 14 12 20 20 6 21 21 11 22 22 10 12 12 11 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 111.1537 121.0682 127.4831 107.8373 115.5223 115.3571 111.1896 105.7494 132.608 121.6391 111.8716 108.2423 108.9517 111.5442 109.6319 106.4183 105.1192 120.0875 134.7916 120.061 119.937 119.9952 117.5998 120.4652 121.9315 110.0983 122.6997 127.2019 117.8972 119.9249 122.1712 120.2502 118.0978 121.514 121.2568 120.0489 118.6835 119.8916 119.8795 120.2269 119.8445 120.4688 119.6866 120.1605 119.8276 120.0119 120.1884 119.8298 119.9816 119.9192 120.0172 120.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 5 2 2 5 5 2 2 2 4 4 4 1 1 29 29 30 30 1 1 8 8 1 1 6 6 1 1 18 18 19 19 4 4 10 10 4 4 9 9 5 5 14 14 5 5 13 13 4 4 20 20 6 6 22 22 3 3 10 10 7 7 24 24 7 7 25 25 13 13 26 26 14 14 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 4 4 4 4 5 5 5 5 5 5 9 9 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 9 6 8 6 8 7 18 19 7 18 19 6 21 10 12 10 12 9 10 9 10 12 20 12 20 13 14 13 14 13 14 2 21 2 21 11 22 11 22 15 24 15 24 16 25 16 25 11 23 11 23 3 12 3 12 8 23 8 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 2.1078 176.3157 -2.0159 178.6825 -175.762 4.9364 -107.3586 129.3464 14.0157 65.8296 -57.4654 -172.7961 -1.3321 178.5513 -155.1942 29.0118 -23.1643 161.0417 1.1189 -178.4684 -179.4849 0.9279 178.5388 -2.126 -0.6717 178.6635 58.609 -122.3414 -179.9826 -0.933 -62.3718 116.6778 0.0979 -179.7788 179.5947 -0.2821 -0.7145 -179.797 179.847 0.7645 179.0409 -1.4653 -0.0082 179.4856 -178.8259 1.0441 0.2243 -179.9056 0.2453 179.0338 -179.0796 -0.291 -175.345 0.3025 3.7156 179.3631 175.6695 -3.1352 -0.0685 -178.8732 -0.1804 179.7383 -179.6724 0.2463 -0.2529 179.8796 179.876 0.0085 0.1524 -179.9582 -179.7662 0.1232 0.065 -179.8243 179.9323 0.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7533 LenP2D= 25245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.38D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00448 0.00679 0.00901 0.01239 0.01479 0.01684 0.01711 0.01786 0.01851 0.01892 0.02002 0.02065 0.02090 0.02093 0.02097 0.02105 0.02107 0.02111 0.02112 0.02118 0.02143 0.02189 0.03441 0.04765 0.05076 0.06463 0.10346 0.13728 0.14851 0.15941 0.15994 0.16000 0.16000 0.16000 0.16002 0.16010 0.16019 0.16056 0.16084 0.22000 0.22010 0.22250 0.22588 0.22954 0.23527 0.23606 0.24633 0.24696 0.24804 0.25179 0.31001 0.31473 0.31716 0.32035 0.34661 0.34909 0.34910 0.34969 0.34989 0.35042 0.35098 0.35265 0.35638 0.35795 0.36887 0.37638 0.39272 0.41160 0.41264 0.41694 0.41734 0.43770 0.44169 0.45440 0.45538 0.45844 0.45874 0.45880 0.46112 0.47581 0.47900 0.53151 0.58194 RFO step: Lambda=-9.93287543D-09. 1 2 0.00105590 0.00000047 0.00000031 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.64472 2.63794 2.76608 2.57252 2.64890 1.91772 1.91807 2.71543 2.67442 2.88879 2.09279 2.08734 2.72289 2.68278 2.67882 2.67509 2.64988 2.06803 2.05737 2.67392 2.07123 2.72385 2.07353 2.66753 2.07165 2.67281 2.07452 2.67473 2.07093 2.67046 2.07097 2.07073 1.94702 2.08564 2.25050 1.84264 2.10948 2.10870 2.06498 1.85878 2.30418 2.12022 1.99021 1.91369 1.83461 1.91585 1.92742 1.87758 1.82671 2.09823 2.35825 2.10416 2.09937 2.07921 2.05286 2.12540 2.10480 1.94961 2.08031 2.25325 2.07265 2.10734 2.10320 2.11532 2.07575 2.09211 2.13028 2.08230 2.07059 2.10074 2.08230 2.10012 2.10488 2.08825 2.09005 2.09906 2.09105 2.09307 2.09439 2.09304 2.09575 2.08807 2.09746 2.09765 0.00346 -3.13100 -0.00589 3.13872 3.12772 -0.01086 -1.97173 2.15540 0.14168 1.17840 -0.97765 -2.99137 0.00042 3.13853 3.13516 -0.00360 0.00084 -3.13792 0.00571 -3.13400 -3.13851 0.00496 3.13183 -0.02677 -0.00637 3.11821 0.78182 -2.39196 2.93671 -0.23707 -1.27917 1.83024 -0.00389 -3.14157 3.13541 -0.00227 0.00034 -3.14157 -3.13868 0.00260 3.10841 -0.04106 -0.00137 3.13235 -3.10382 0.03691 0.00605 -3.13642 0.00270 3.13795 -3.12208 0.01316 3.14054 -0.00392 -0.00074 3.13799 3.14124 0.00595 0.00244 -3.13284 -0.00358 3.13926 -3.13722 0.00562 -0.00579 3.14101 3.13668 0.00029 0.00387 -3.14105 -3.13897 -0.00070 0.00079 -3.13748 3.13717 -0.00110 -0.00001 0.00001 0.00000 -0.00002 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0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00035 0.00004 0.00000 -0.00040 -0.00044 -0.00099 -0.00101 -0.00103 -0.00052 -0.00054 -0.00056 0.00002 0.00009 0.00039 0.00025 0.00045 0.00031 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00005 -0.00004 0.00000 0.00015 0.00017 0.00022 0.00025 0.00024 0.00026 0.00000 -0.00007 0.00001 -0.00007 -0.00001 -0.00006 -0.00002 -0.00007 0.00001 -0.00004 -0.00002 -0.00007 -0.00001 -0.00002 0.00002 0.00001 0.00008 0.00001 0.00004 -0.00002 -0.00009 0.00005 -0.00004 0.00010 0.00005 0.00011 -0.00008 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00005 0.00001 -0.00002 -0.00008 0.00001 0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00000 0.00005 0.00003 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00008 -0.00004 0.00000 0.00000 -0.00006 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00011 0.00002 0.00015 -0.00017 -0.00003 -0.00004 0.00007 0.00004 -0.00005 0.00001 0.00001 0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00017 0.00075 0.00014 -0.00003 -0.00089 -0.00106 -0.00167 -0.00173 -0.00169 -0.00056 -0.00063 -0.00058 0.00013 0.00014 0.00092 0.00072 0.00123 0.00102 -0.00005 -0.00006 0.00010 0.00009 0.00017 0.00018 -0.00003 -0.00002 0.00025 0.00025 0.00036 0.00036 0.00030 0.00030 -0.00005 -0.00007 -0.00004 -0.00005 -0.00013 -0.00022 -0.00014 -0.00024 -0.00003 -0.00006 -0.00003 -0.00006 0.00004 0.00001 0.00004 0.00001 0.00001 -0.00005 0.00000 -0.00006 -0.00010 0.00011 0.00000 0.00020 0.00016 0.00021 -0.00005 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 2.64478 2.63795 2.76606 2.57244 2.64891 1.91773 1.91807 2.71539 2.67447 2.88878 2.09280 2.08735 2.72294 2.68280 2.67881 2.67510 2.64983 2.06804 2.05738 2.67389 2.07122 2.72389 2.07353 2.66754 2.07165 2.67282 2.07452 2.67473 2.07093 2.67047 2.07098 2.07073 1.94701 2.08564 2.25050 1.84263 2.10948 2.10871 2.06497 1.85879 2.30421 2.12019 1.99021 1.91377 1.83457 1.91585 1.92743 1.87752 1.82670 2.09828 2.35821 2.10416 2.09938 2.07921 2.05286 2.12529 2.10491 1.94964 2.08047 2.25308 2.07262 2.10729 2.10328 2.11536 2.07570 2.09212 2.13029 2.08236 2.07052 2.10075 2.08229 2.10012 2.10488 2.08825 2.09006 2.09906 2.09105 2.09308 2.09439 2.09305 2.09573 2.08807 2.09746 2.09765 0.00329 -3.13025 -0.00575 3.13869 3.12683 -0.01192 -1.97339 2.15367 0.14000 1.17784 -0.97828 -2.99196 0.00055 3.13868 3.13608 -0.00288 0.00206 -3.13690 0.00566 -3.13407 -3.13841 0.00505 3.13200 -0.02660 -0.00639 3.11819 0.78207 -2.39171 2.93707 -0.23671 -1.27887 1.83053 -0.00394 3.14155 3.13537 -0.00233 0.00022 3.14140 -3.13882 0.00236 3.10838 -0.04112 -0.00139 3.13229 -3.10378 0.03692 0.00608 -3.13640 0.00271 3.13790 -3.12208 0.01310 3.14044 -0.00381 -0.00074 3.13819 3.14139 0.00616 0.00240 -3.13283 -0.00358 3.13925 -3.13718 0.00564 -0.00580 3.14099 3.13668 0.00029 0.00388 -3.14105 -3.13895 -0.00069 0.00078 -3.13747 3.13716 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.004126 0.001056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.465504e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 2 4 5 9 11 29 30 6 8 7 18 19 9 10 13 14 12 20 21 11 22 12 23 15 24 16 25 17 26 17 27 28 1.3995 1.3959 1.4637 1.3613 1.4017 1.0148 1.015 1.4369 1.4152 1.5287 1.1075 1.1046 1.4409 1.4197 1.4176 1.4156 1.4023 1.0944 1.0887 1.415 1.096 1.4414 1.0973 1.4116 1.0963 1.4144 1.0978 1.4154 1.0959 1.4131 1.0959 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 4 1 11 11 29 1 1 6 1 1 1 7 7 18 4 4 9 5 5 13 4 4 12 2 2 6 6 6 11 3 3 10 8 8 11 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 9 29 30 30 6 8 8 7 18 19 18 19 19 9 10 10 13 14 14 12 20 20 6 21 21 11 22 22 10 12 12 11 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 111.5563 119.4983 128.9439 105.5752 120.8643 120.8198 118.3146 106.5 132.02 121.4797 114.0305 109.6466 105.1156 109.7702 110.4331 107.5775 104.6626 120.2197 135.1175 120.5596 120.2853 119.1299 117.6201 121.7762 120.5964 111.7047 119.1932 129.1018 118.7539 120.7414 120.5046 121.1989 118.9316 119.8693 122.0561 119.3071 118.6359 120.3636 119.3068 120.328 120.6007 119.6481 119.7511 120.2674 119.8083 119.9243 119.9996 119.9224 120.0774 119.6376 120.1754 120.1867 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 5 2 2 5 5 2 2 2 4 4 4 1 1 29 29 30 30 1 1 8 8 1 1 6 6 1 1 18 18 19 19 4 4 10 10 4 4 9 9 5 5 14 14 5 5 13 13 4 4 20 20 6 6 22 22 3 3 10 10 7 7 24 24 7 7 25 25 13 13 26 26 14 14 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 4 4 4 4 5 5 5 5 5 5 9 9 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 9 6 8 6 8 7 18 19 7 18 19 6 21 10 12 10 12 9 10 9 10 12 20 12 20 13 14 13 14 13 14 2 21 2 21 11 22 11 22 15 24 15 24 16 25 16 25 11 23 11 23 3 12 3 12 8 23 8 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 0.1981 -179.3929 -0.3373 179.8355 179.205 -0.6222 -112.9716 123.4956 8.1178 67.5175 -56.0152 -171.393 0.024 179.8248 179.6312 -0.2062 0.0479 -179.7895 0.3274 -179.5651 -179.8231 0.2844 179.4408 -1.5341 -0.3649 178.6602 44.795 -137.0492 168.2608 -13.5834 -73.2908 104.865 -0.2228 180.0013 179.6456 -0.1303 0.0196 180.0014 -179.833 0.1488 178.0986 -2.3525 -0.0783 179.4705 -177.8355 2.1146 0.3465 -179.7034 0.1549 179.791 -178.8823 0.7538 179.9396 -0.2245 -0.0422 179.7937 179.9796 0.3411 0.1399 -179.4985 -0.2051 179.8661 -179.7493 0.3219 -0.3315 179.9667 179.7184 0.0167 0.2216 -179.969 -179.8497 -0.0403 0.0451 -179.7643 179.7464 -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|-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 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,12,8,10,9,5,7,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:30NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;s4;s5;s4;s2s6;s6;s3s10;s8s11;s7;s7;s13;s14;s15s16;s5;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.360272 0.000000 5.576805 5.985212 0.000000 1.409898 2.285245 4.196881 0.000000 1.475628 2.469725 6.741437 2.587925 0.000000 2.268573 2.293611 3.708995 1.435294 3.712402 0.000000 2.474536 3.436712 7.034936 3.213142 1.511364 4.387864 0.000000 2.583462 3.671770 3.724709 1.411428 3.267420 2.485467 3.559132 0.000000 2.194646 1.355262 5.054107 2.284837 3.598956 1.442379 4.434697 3.638870 0.000000 3.603096 3.681441 2.441930 2.461231 4.988100 1.405387 5.533399 2.880335 2.629045 0.000000 4.156362 4.624038 1.423080 2.776772 5.333852 2.397420 5.707545 2.452944 3.811756 1.393022 0.000000 3.757525 4.618444 2.453541 2.384953 4.620158 2.802200 4.858690 1.376728 4.204893 2.470167 1.437824 0.000000 3.042079 3.577447 7.354198 3.768231 2.524746 4.625595 1.402389 4.305182 4.478073 5.750522 6.083241 5.453354 0.000000 3.570673 4.713251 7.413972 3.995592 2.522360 5.326178 1.401438 3.850154 5.625934 6.303104 6.183565 5.079707 2.428126 0.000000 4.355347 4.914175 8.006827 4.865355 3.807933 5.710652 2.422946 5.148990 5.690734 6.677266 6.859331 6.166112 1.396916 2.799175 0.000000 4.740530 5.792930 8.065871 5.045976 3.807071 6.293080 2.422722 4.779705 6.631824 7.160984 6.952223 5.843213 2.798383 1.398275 2.421580 0.000000 5.059511 5.877791 8.344824 5.415539 4.310026 6.460834 2.798785 5.356817 6.661232 7.329662 7.262871 6.344742 2.423418 2.424107 1.399148 1.398191 0.000000 2.110422 3.229909 6.818214 2.880578 1.115978 4.134908 2.183659 3.219736 4.233946 5.288518 5.444353 4.565610 3.457462 2.626554 4.606132 4.022612 4.832183 0.000000 2.123327 2.558250 7.661689 3.465071 1.120983 4.355893 2.163159 4.325159 3.877425 5.718489 6.240579 5.651016 2.847801 3.230407 4.153808 4.423933 4.795642 1.791421 0.000000 2.919099 4.201623 4.609918 2.174911 3.085845 3.469198 3.173536 1.087220 4.455860 3.967391 3.450836 2.158880 4.144693 3.102496 4.877810 4.035878 4.834668 2.823127 4.195328 0.000000 3.221773 2.137966 5.503514 3.334452 4.560701 2.261819 5.387493 4.646351 1.076214 3.086410 4.424046 5.057802 5.276112 6.632750 6.448225 7.597679 7.519783 5.226011 4.680216 5.509224 0.000000 4.429015 4.221781 2.706348 3.445196 5.871824 2.161693 6.449991 3.965048 2.963946 1.084775 2.174038 3.465075 6.536991 7.303609 7.453881 8.136312 8.205372 6.234592 6.496457 5.052027 3.038584 0.000000 4.695455 5.653627 2.648286 3.382764 5.372353 3.889798 5.464366 2.140318 5.291930 3.437636 2.180484 1.088490 6.120802 5.425090 6.677797 6.052537 6.649240 5.190597 6.450065 2.496894 6.142640 4.345013 0.000000 2.883413 2.986516 7.344625 3.742139 2.727437 4.299083 2.164021 4.586978 3.862888 5.489393 6.061872 5.673592 1.091441 3.416309 2.162803 3.889807 3.413712 3.812027 2.807727 4.660519 4.514424 6.143288 6.476792 0.000000 3.822539 5.075471 7.461495 4.152185 2.732860 5.568228 2.166545 3.812332 5.972300 6.490343 6.251071 5.030412 3.417168 1.087950 3.887103 2.155371 3.407190 2.366566 3.473644 2.891504 7.017670 7.534929 5.270205 4.318850 0.000000 5.060982 5.396956 8.476001 5.557265 4.679946 6.202303 3.409679 5.938645 6.073231 7.118237 7.393809 6.853480 2.156738 3.888426 1.089257 3.408968 2.160711 5.569805 4.914297 5.789508 6.697236 7.785353 7.394810 2.488168 4.976350 0.000000 5.643606 6.772726 8.576977 5.837715 4.678371 7.135967 3.409012 5.362676 7.584582 7.912084 7.548297 6.331866 3.887172 2.157596 3.408481 1.088788 2.159140 4.696928 5.316443 4.491903 8.578357 8.919986 6.367570 4.978594 2.478679 4.308524 0.000000 6.115708 6.900706 9.038337 6.398904 5.398510 7.396880 3.887279 6.257461 7.629315 8.181256 8.050941 7.138302 3.409192 3.410273 2.160137 2.159768 1.088494 5.899893 5.861332 5.725020 8.454352 9.030768 7.349750 4.312089 4.304776 2.488503 2.487573 0.000000 6.118529 6.676042 1.010321 4.714195 7.163469 4.452369 7.436121 3.981131 5.846671 3.290212 2.069991 2.616587 7.882372 7.647659 8.491568 8.279106 8.680759 7.101500 8.137195 4.709096 6.369827 3.646287 2.413460 7.985153 7.579217 9.032122 8.676131 9.347597 0.000000 6.068452 6.283265 1.010949 4.754032 7.339100 3.996989 7.743145 4.503346 5.201418 2.608365 2.068674 3.324488 8.006690 8.233954 8.720742 8.933479 9.162082 7.452636 8.181804 5.455924 5.466195 2.464782 3.615507 7.881324 8.298380 9.134239 9.494862 9.873811 1.667674 0.000000 0.8540818 0.2951870 0.2528849 -9.92828 -9.91494 -9.90710 -9.90619 -9.90584 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6.799531 1.014813 4.802149 7.237589 4.547398 7.526385 4.046828 5.945472 3.373875 2.110501 2.648574 7.700464 8.047835 8.366083 8.693903 8.844516 7.223232 8.165079 4.747579 6.510716 3.720563 2.420526 7.560977 8.185089 8.731896 9.281060 9.531070 0.000000 6.153992 6.395314 1.014998 4.845612 7.423737 4.082587 7.890022 4.586557 5.286506 2.676248 2.110202 3.377849 7.922000 8.671644 8.723281 9.416201 9.441795 7.566822 8.198031 5.530122 5.585671 2.501742 3.671852 7.543253 8.894966 8.981161 10.146459 10.188714 1.742752 0.000000 0.8758472 0.2776892 0.2408423 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7494 LenP2D= 25018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.01D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -704.324479585213 -704.363239672513 -0.038760087299 -704.498137481493 -0.134897808980 -704.125281498516 0.372855982976 -704.551316260431 -0.426034761915 -704.582708905693 -0.031392645262 -704.583715944719 -0.001007039026 -704.583835399866 -0.000119455147 -704.583843183613 -0.000007783747 -704.583846991553 -0.000003807940 -704.583848526892 -0.000001535340 -704.583848852097 -0.000000325205 -704.583848712488 0.000000139610 -704.583849002692 -0.000000290205 -704.583849007505 -0.000000004813 -704.583849007979 -0.000000000474 -704.583849008057 -0.000000000078 -704.583849008057 0.000000000000 -704.583849008 18 7.015607614095e+02 -3.830858741736e+03 1.328458739671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83349900e-01 1.02428997e+00 -2.55328716e-01 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000569986 0.020386284 -0.002321484 0.004775805 -0.030719253 0.000957215 0.004170192 -0.004696705 -0.009316332 0.003592463 -0.007987500 -0.002411188 -0.004100856 -0.008242119 -0.009742198 0.009235339 -0.005954280 -0.005179285 -0.004646795 -0.001745300 -0.009431482 0.017290903 -0.009567400 -0.009283297 -0.001200222 0.017087191 -0.001878453 0.002342289 -0.005723764 -0.000141956 -0.009679089 0.017512304 0.008031079 -0.015025532 0.002538964 0.008143497 -0.001871872 -0.007242160 0.003315486 -0.000223875 0.001540904 -0.002460965 0.002138401 -0.004790042 0.008742966 0.004032754 0.010111878 -0.002620933 0.006574255 0.006148437 0.005500866 0.002178263 -0.000987112 0.005467810 -0.010596795 0.005025436 0.005345230 0.002190834 0.004442969 -0.001936659 0.000755356 -0.009424735 0.001715131 -0.006290926 -0.002196354 0.004108717 -0.000998280 0.005319140 -0.000012637 -0.001536709 -0.002974542 0.000240983 -0.002341302 0.001400879 -0.005761192 0.001512916 -0.001614362 0.003892395 0.001652122 0.004555205 -0.001115001 0.003087145 0.002701623 0.002853536 -0.000002206 0.012528600 -0.001677187 -0.006444590 -0.007434187 0.006975338 0.030719253 0.007355610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -704.592580230629 -704.592636166970 -0.000055936342 -704.592636258551 -0.000000091580 -704.592636349171 -0.000000090620 -704.592636418542 -0.000000069371 -704.592636420041 -0.000000001499 -704.592636420130 -0.000000000089 -704.592636420153 -0.000000000023 -704.592636420145 0.000000000008 -704.592636420 9 7.010302355400e+02 -3.807072857833e+03 1.316957849584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.056979 -14.016502 -14.000991 -9.945522 -9.942481 -9.928937 -9.917648 -9.909003 -9.908595 -9.908159 -9.907294 -9.907109 -9.906735 -9.903569 -9.903549 -9.902513 -9.894635 -0.947811 -0.833272 -0.786720 -0.761417 -0.758709 -0.693120 -0.677481 -0.675008 -0.663191 -0.617317 -0.571081 -0.550055 -0.544223 -0.536094 -0.511343 -0.479526 -0.469749 -0.464267 -0.453219 -0.419091 -0.404986 -0.402679 -0.397892 -0.390005 -0.379553 -0.374299 -0.370409 -0.360602 -0.353290 -0.343780 -0.322944 -0.318341 -0.304527 -0.299837 -0.299474 -0.258702 -0.238182 -0.230694 -0.227220 -0.221689 -0.194264 -0.157681 -0.052726 -0.040953 -0.038905 0.003029 0.021713 0.060250 0.083049 0.096195 0.097478 0.102773 0.105120 0.113507 0.122154 0.128280 0.131230 0.139157 0.142377 0.146121 0.151314 0.158852 0.167128 0.168669 0.184131 0.190331 0.203184 0.216432 0.223845 0.231934 0.245605 0.257628 0.263598 0.271864 0.274863 0.279735 0.289616 0.297201 0.303244 0.311469 0.317437 0.319851 0.333231 0.335793 0.344681 0.345376 0.358723 0.360932 0.367961 0.371426 0.379585 0.388015 0.394225 0.396844 0.401059 0.404638 0.409062 0.413987 0.421777 0.425599 0.429420 0.441090 0.444626 0.452415 0.457628 0.470482 0.487557 0.495702 0.512837 0.518236 0.529119 0.533313 0.545095 0.567944 0.587667 0.597116 0.611101 0.626857 0.637011 0.650115 0.655596 0.661388 0.668567 0.687918 0.704861 0.714254 0.725064 0.755891 0.767416 0.816223 0.829947 0.882909 0.896575 0.904597 0.913052 0.917249 0.942848 0.944765 0.962308 0.976729 0.985032 1.001138 1.028838 1.032214 1.040220 1.093571 1.097688 1.129476 1.168113 1.173705 1.183450 1.191794 1.226031 1.267794 1.291190 1.320466 1.350399 1.404692 1.441138 1.460587 1.490499 1.560839 22.275566 22.313390 22.526692 22.537789 22.555281 22.587330 22.608944 22.618918 22.653822 22.675855 22.690836 22.719332 22.774128 22.792512 31.470967 31.502903 31.539722 22.045087 22.048894 22.047299 15.958277 15.956797 15.953235 15.955544 15.953885 15.955836 15.955185 15.955252 15.956131 15.956087 15.953097 15.954729 15.955610 15.954719 1.897155 1.837957 1.561341 1.761218 1.612462 1.684695 1.733201 1.607520 1.690545 1.683766 1.581262 1.471983 1.545186 1.516440 1.408273 1.286773 1.386971 1.349303 1.233336 1.307805 1.456536 1.393618 1.305428 1.267841 1.357602 1.220181 1.333996 1.382801 1.236537 1.465859 1.173465 1.066133 1.421674 1.384463 1.402117 1.273633 1.363450 1.962700 1.136406 1.202693 1.466274 1.568854 1.611631 1.398740 1.390744 1.728245 1.689266 1.287793 1.737637 1.257415 1.227566 1.204846 1.345328 1.705454 1.686188 1.459251 1.158976 1.168187 1.279681 1.341783 1.183170 1.244859 1.505250 1.492032 1.275282 1.516296 1.424369 1.237456 1.043690 1.169675 1.366262 1.477080 1.483396 1.633945 1.407225 1.391661 1.320653 1.887024 1.334412 1.663768 1.704254 1.546532 1.449227 1.818329 1.796651 1.628829 1.887721 1.507239 1.704910 1.512080 1.634409 1.917843 1.755964 1.796486 1.899604 1.851252 1.941445 2.074573 1.911485 1.726768 1.764073 2.072603 2.179452 2.102293 1.993562 2.282421 1.970918 1.788043 2.503274 2.142193 2.403798 2.074556 1.777940 2.140168 1.991563 2.401919 2.709633 2.279165 2.653102 2.457969 2.583371 2.030764 2.035529 2.166242 2.827767 2.770775 2.038644 2.562754 2.197105 2.641972 2.485098 2.542308 2.818812 2.817937 3.099222 2.919181 2.907626 2.854889 2.899694 3.003103 2.918179 2.924413 2.966159 2.931176 3.048739 2.679444 2.752811 2.653735 2.663045 2.839036 2.642842 2.806364 2.734931 2.782627 2.780786 2.918723 2.745278 3.228533 3.176648 3.594538 2.978711 4.009164 57.413571 57.408681 57.410296 57.410994 57.406105 57.402311 57.400942 57.404299 57.386604 57.396776 57.398068 57.396883 57.381555 57.382981 80.085205 80.067133 80.059399 7.010302355400D+02 PT2898S 2017-11-16T10:26:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.176652 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15923 0.83094 0.82667 0.73550 1.01444 0.91718 1.12379 0.17674 0.07082 0.34471 1.16009 0.83004 0.91173 0.81664 1.01510 0.89251 0.90458 0.16812 0.08725 0.25388 1.15901 0.83144 0.80769 0.75859 1.00402 0.97282 1.18077 0.27573 0.21939 0.50712 1.17427 0.81400 0.75837 0.31358 0.83756 0.92579 0.85229 -0.02221 -0.12413 0.15007 1.17426 0.81416 0.73042 0.70024 0.80289 0.96777 0.89295 0.09749 0.21709 0.15283 1.17432 0.81393 0.75356 0.44598 0.90079 0.89878 0.82885 -0.06982 -0.13075 0.15302 1.17441 0.81403 0.75798 0.38325 0.82601 0.85680 0.89766 0.06299 -0.06282 -0.18581 1.17434 0.81413 0.74983 0.51478 0.90718 0.90830 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.200012 -0.039944 -0.716569 0.320404 -0.550101 0.231338 0.475509 -0.310674 -0.478653 -0.592630 0.550916 -0.414477 -0.356420 -0.441188 -0.222665 -0.216487 -0.242835 0.222421 0.258231 0.244097 0.262983 0.230796 0.213436 0.255514 0.229534 0.227237 0.225978 0.228683 0.302579 0.303000 0.00000 -5.89000349e-01 1.22094236e+00 2.64840066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4971 3.1033 0.6732 3.5107 -79.6935 -96.0390 -94.9901 -0.1262 -7.4593 -3.7015 10.5473 -5.7981 -4.7492 -0.1262 -7.4593 -3.7015 -96.5004 30.6722 6.8547 -19.7809 42.0748 62.9604 18.2611 1.4737 13.2066 -3.7632 -3921.3166 -1208.8813 -565.3711 -200.1269 -58.7761 -196.8894 -98.9934 148.4258 -76.2559 -768.5304 -768.5661 -307.9737 11.2950 2.8012 -57.0562 0 -704.5926364 7.456E-9 9.602E-6 7.8416749,-4.310752,-3.5309229,-0.0938127,-5.5458067,-2.7519473 C01 [X(C14H13N3)] -0.5890003 1.2209424 0.2648401 @ 0.000019425 -0.000018618 0.000022261 -0.000021070 0.000013122 0.000009244 -0.000004694 0.000002361 -0.000019923 -0.000012869 -0.000018198 -0.000002160 -0.000005290 0.000001214 -0.000010587 0.000011623 0.000012577 -0.000010131 -0.000006041 -0.000001494 -0.000012380 -0.000000739 0.000017872 0.000002678 0.000035264 -0.000016804 -0.000009362 -0.000016374 0.000006392 0.000002150 0.000003482 -0.000012211 0.000023450 0.000008458 -0.000001846 -0.000009820 0.000003815 -0.000001521 -0.000000169 -0.000003588 0.000005170 0.000003391 -0.000000087 0.000002040 0.000007418 0.000002597 0.000006494 -0.000006068 0.000001574 0.000005966 -0.000000805 0.000007825 -0.000008653 -0.000001168 -0.000005174 -0.000004031 0.000013699 0.000002948 -0.000005309 -0.000006302 -0.000008513 0.000000998 0.000014158 -0.000001881 -0.000004170 -0.000000503 -0.000005679 0.000001656 -0.000002022 -0.000002206 0.000001737 0.000003866 -0.000001838 -0.000005131 -0.000006417 0.000000083 0.000006388 0.000002763 0.000000503 0.000002304 -0.000004708 0.000000975 0.000007825 -0.000002223 -0.000003031 0.000006065 -0.000011688 0.000000505 -0.000002194 0.000011361 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,12,8,10,9,5,7,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:30NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;s4;s5;s4;s2s6;s6;s3s10;s8s11;s7;s7;s13;s14;s15s16;s5;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000212069 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,8,10,9,5,7,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:30NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;s4;s5;s4;s2s6;s6;s3s10;s8s11;s7;s7;s13;s14;s15s16;s5;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2256.inp" -scrdir="/scratch/" chk=000212069-Freq.chk nprocshared=4 mem=3GB #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 000212069 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000031 0.087593 0.031560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.612848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.4921400411 196 460 196 59 59 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,12,8,10,9,5,7,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:30NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;s4;s5;s4;s2s6;s6;s3s10;s8s11;s7;s7;s13;s14;s15s16;s5;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.399527 0.000000 5.593708 6.038113 0.000000 1.395937 2.311475 4.224444 0.000000 1.463745 2.473587 6.762199 2.580670 0.000000 2.269991 2.319522 3.734482 1.436945 3.708340 0.000000 2.510341 3.530348 7.161077 3.279058 1.528681 4.486933 0.000000 2.568352 3.701628 3.746265 1.415242 3.264521 2.488297 3.598738 0.000000 2.198858 1.361320 5.080848 2.277975 3.586489 1.440892 4.531162 3.635927 0.000000 3.615545 3.720401 2.453956 2.476646 4.997510 1.419664 5.646030 2.890595 2.643942 0.000000 4.192663 4.695451 1.401735 2.823579 5.372437 2.439316 5.830623 2.487861 3.851977 1.414979 0.000000 3.767577 4.667908 2.448948 2.410251 4.641984 2.815766 4.938544 1.402254 4.217359 2.472101 1.441399 0.000000 3.009656 3.683185 7.278748 3.677120 2.559286 4.602221 1.417572 4.129517 4.540296 5.704410 5.999886 5.300496 0.000000 3.705629 4.854062 7.843040 4.268055 2.554095 5.612676 1.415595 4.179121 5.829243 6.650691 6.589491 5.470009 2.442768 0.000000 4.376569 5.064561 8.050895 4.865021 3.857397 5.786654 2.454609 5.060327 5.832251 6.741004 6.879956 6.104688 1.411596 2.820274 0.000000 4.886478 5.974822 8.571432 5.331902 3.858016 6.624715 2.458222 5.107679 6.888517 7.565082 7.406640 6.259416 2.825741 1.414389 2.445115 0.000000 5.159778 6.064639 8.669087 5.584654 4.369802 6.701800 2.841578 5.494492 6.892562 7.607262 7.539684 6.548525 2.451549 2.448713 1.415406 1.413147 0.000000 2.111644 3.217231 6.840314 2.892029 1.107454 4.129310 2.169928 3.253566 4.204470 5.299697 5.494953 4.616325 3.457273 2.636913 4.620324 4.047111 4.859449 0.000000 2.050820 2.450935 7.614907 3.393827 1.104574 4.267583 2.176220 4.282304 3.768266 5.647748 6.214116 5.624714 2.962826 3.181548 4.256604 4.414266 4.849718 1.784763 0.000000 2.928025 4.254422 4.622006 2.198115 3.111435 3.487810 3.189631 1.094357 4.472947 3.984768 3.478875 2.173956 3.941204 3.422386 4.731867 4.316109 4.898544 2.903135 4.205267 0.000000 3.229205 2.117613 5.570301 3.346904 4.542462 2.289161 5.487207 4.667426 1.088715 3.137382 4.497617 5.099754 5.369778 6.826674 6.625776 7.857879 7.774031 5.187278 4.551907 5.544929 0.000000 4.462039 4.275595 2.709450 3.475001 5.898234 2.192606 6.590302 3.986637 3.001806 1.096046 2.185855 3.470814 6.541081 7.665322 7.571552 8.567883 8.528270 6.253782 6.436567 5.080780 3.114471 0.000000 4.703842 5.706610 2.658486 3.409401 5.391560 3.912798 5.526581 2.162545 5.312249 3.454792 2.190330 1.097262 5.936924 5.818159 6.573524 6.473462 6.827394 5.241990 6.432415 2.496443 6.195150 4.364270 0.000000 2.751972 3.041351 7.016335 3.462004 2.755472 4.076005 2.175474 4.217156 3.802588 5.214141 5.735537 5.292923 1.096272 3.434229 2.181108 3.921994 3.446452 3.808021 2.985102 4.309666 4.508296 5.926789 6.072501 0.000000 3.991744 5.203179 8.031077 4.516112 2.754303 5.919009 2.178652 4.310897 6.187492 6.932196 6.795564 5.598183 3.438309 1.097791 3.918057 2.178681 3.441652 2.379703 3.366914 3.441187 7.209761 7.975597 5.871569 4.341175 0.000000 5.052108 5.542435 8.385996 5.480981 4.732968 6.204795 3.445417 5.746789 6.186680 7.081275 7.286157 6.660829 2.175213 3.916156 1.095888 3.438661 2.179890 5.587042 5.050063 5.550029 6.862315 7.810146 7.147979 2.509934 5.013936 0.000000 5.821788 6.967936 9.255070 6.202597 4.731760 7.546631 3.448594 5.818060 7.881892 8.429570 8.149852 6.908671 3.921642 2.178973 3.440076 1.095911 2.179521 4.728588 5.283416 4.908041 8.875519 9.462271 6.981062 5.017885 2.505821 4.346733 0.000000 6.226504 7.103833 9.415567 6.585992 5.465546 7.666314 3.937360 6.414333 7.887519 8.496568 8.364014 7.370038 3.444362 3.442943 2.182501 2.180586 1.095783 5.934801 5.922788 5.799633 8.742464 9.398104 7.557320 4.352174 4.347791 2.512892 2.513364 0.000000 6.197196 6.799531 1.014813 4.802150 7.237589 4.547397 7.526384 4.046827 5.945471 3.373875 2.110500 2.648573 7.700464 8.047834 8.366083 8.693903 8.844516 7.223232 8.165079 4.747579 6.510716 3.720563 2.420526 7.560977 8.185089 8.731896 9.281060 9.531070 0.000000 6.153993 6.395314 1.014998 4.845613 7.423738 4.082587 7.890022 4.586557 5.286505 2.676248 2.110202 3.377849 7.922000 8.671644 8.723282 9.416202 9.441795 7.566823 8.198031 5.530123 5.585672 2.501743 3.671853 7.543254 8.894967 8.981160 10.146459 10.188714 1.742752 0.000000 C14H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:17,15,16,13,14,12,8,10,9,5,7,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2/rA:30NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;s4;s5;s4;s2s6;s6;s3s10;s8s11;s7;s7;s13;s14;s15s16;s5;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8758471 0.2776892 0.2408423 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= 8256 NPrTT= 42591 LenC2= 7494 LenP2D= 25018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.01D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -704.350038353877 -704.386577446205 -0.036539092328 -704.505245672853 -0.118668226648 -704.192545243775 0.312700429078 -704.567265692173 -0.374720448398 -704.591188216729 -0.023922524555 -704.592563827609 -0.001375610880 -704.592751680766 -0.000187853157 -704.592759517186 -0.000007836420 -704.592763059363 -0.000003542177 -704.592682309353 0.000080750010 -704.592682528848 -0.000000219495 -704.592682487495 0.000000041353 -704.592682692513 -0.000000205018 -704.592682699236 -0.000000006723 -704.592682699907 -0.000000000671 -704.592682699939 -0.000000000032 -704.592682699960 -0.000000000021 -704.592682700 18 7.010299541719e+02 -3.807072450276e+03 1.316957673363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201987. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 4.57D+02 1.15D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.23D+02 1.91D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 6.34D-01 6.89D-02. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 2.48D-04 2.14D-03. 66 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 3.10D-08 1.70D-05. 10 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 3.07D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.38D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.840 2.397 171.181 15.641 12.846 126.164 355.125 3.052 377.975 51.477 46.085 256.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1745.300S 2017-11-16T10:33:59.000+01:00 -14.05697 -14.01649 -14.00099 -9.94553 -9.94248 -9.92893 -9.91766 -9.90900 -9.90861 -9.90817 -9.90729 -9.90712 -9.90674 -9.90358 -9.90356 -9.90251 -9.89464 -0.94780 -0.83327 -0.78673 -0.76142 -0.75871 -0.69312 -0.67748 -0.67501 -0.66319 -0.61732 -0.57108 -0.55006 -0.54422 -0.53609 -0.51134 -0.47953 -0.46975 -0.46427 -0.45322 -0.41909 -0.40499 -0.40268 -0.39789 -0.39000 -0.37955 -0.37430 -0.37041 -0.36060 -0.35329 -0.34378 -0.32295 -0.31835 -0.30453 -0.29984 -0.29948 -0.25870 -0.23818 -0.23069 -0.22722 -0.22169 -0.19426 -0.15768 -0.05272 -0.04096 -0.03890 0.00302 0.02172 0.06025 0.08305 0.09618 0.09747 0.10278 0.10512 0.11352 0.12216 0.12828 0.13123 0.13916 0.14237 0.14612 0.15132 0.15886 0.16712 0.16867 0.18414 0.19033 0.20318 0.21642 0.22386 0.23196 0.24562 0.25763 0.26359 0.27187 0.27485 0.27970 0.28954 0.29720 0.30326 0.31147 0.31745 0.31988 0.33320 0.33577 0.34469 0.34537 0.35872 0.36086 0.36797 0.37145 0.37959 0.38799 0.39424 0.39686 0.40106 0.40456 0.40904 0.41396 0.42176 0.42556 0.42939 0.44107 0.44461 0.45242 0.45763 0.47047 0.48753 0.49568 0.51283 0.51823 0.52912 0.53331 0.54501 0.56796 0.58764 0.59713 0.61110 0.62685 0.63701 0.65012 0.65561 0.66139 0.66856 0.68793 0.70485 0.71424 0.72504 0.75589 0.76740 0.81623 0.82992 0.88291 0.89659 0.90460 0.91304 0.91725 0.94283 0.94477 0.96231 0.97673 0.98502 1.00115 1.02882 1.03221 1.04021 1.09355 1.09769 1.12946 1.16812 1.17365 1.18348 1.19178 1.22603 1.26778 1.29117 1.32051 1.35043 1.40467 1.44112 1.46057 1.49050 1.56087 22.27556 22.31338 22.52669 22.53779 22.55527 22.58733 22.60894 22.61892 22.65381 22.67584 22.69083 22.71933 22.77412 22.79251 31.47097 31.50290 31.53973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.200089 -0.039971 -0.716500 0.320694 -0.550005 0.231424 0.475213 -0.311003 -0.478627 -0.592539 0.550816 -0.414475 -0.356427 -0.441037 -0.222631 -0.216486 -0.242826 0.222420 0.258255 0.244116 0.262971 0.230786 0.213431 0.255507 0.229525 0.227222 0.225984 0.228682 0.302578 0.302992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.200089 -0.039971 -0.110930 0.320694 -0.069331 0.231424 0.475213 -0.066887 -0.215656 -0.361754 0.550816 -0.201043 -0.100920 -0.211512 0.004591 0.009498 -0.014144 0.00000 4.80517675e-01 -1.29200337e+00 -8.65660400e-02 2.03839978e+02 2.39682133e+00 1.71181322e+02 1.56413329e+01 1.28456277e+01 1.26164015e+02 0.0006 0.0007 0.0010 1.9977 7.5902 14.7475 19.7409 30.8349 42.1166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5088 30.7134 42.0750 116.3629 163.0038 190.5399 226.6995 266.8726 300.8918 303.8172 336.5005 348.7777 378.7260 403.4775 427.2319 445.3233 468.5025 482.9436 569.8330 588.5288 616.4393 619.7157 637.8567 697.4718 712.9409 742.9739 749.6059 765.4616 799.2008 802.9130 809.5694 847.2477 855.7981 860.0928 902.8349 929.7202 935.6768 938.7806 979.2111 989.9080 997.8246 1026.4859 1035.9874 1046.5692 1083.9254 1120.2385 1170.1600 1172.3178 1173.5410 1187.4800 1207.3171 1233.5198 1257.1629 1289.4040 1311.4196 1329.5465 1349.4315 1368.3651 1387.6187 1394.2233 1415.7751 1443.4868 1459.5876 1471.2529 1485.5060 1515.6015 1582.2750 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0.7599 0.6817 1.1387 1.2253 0.7831 3.6147 0.7766 1.3771 0.9504 1.6083 1.1443 1.5537 1.1283 0.8765 1.2719 0.9259 2.3515 1.9606 1.4560 1.8435 1.6604 2.1478 1.6074 4.3119 7.0329 3.8752 6.0457 2.5845 1.4829 5.5073 2.8334 6.1114 10.6522 9.1930 9.2856 1.9769 7.9146 5.5972 6.0497 6.2054 6.2494 6.2476 6.3151 6.3213 6.3964 6.4446 6.4943 6.7004 7.8637 8.9770 0.3184 0.7795 0.1693 3.3497 1.2802 0.1610 1.7532 3.7200 231.6503 17.4439 69.8876 5.3380 1.7464 0.3539 4.8455 8.2251 1.1110 1.9640 12.6017 5.5320 0.3912 5.4277 0.1630 3.7542 85.5922 8.6736 6.2315 30.3056 36.9728 4.5670 10.6807 42.0659 0.6258 63.2413 9.1887 0.0171 0.5513 5.5742 0.0469 0.4306 0.1073 8.5017 5.9651 7.3290 11.3978 11.8228 26.7737 3.9469 13.1128 1.2807 2.9994 15.5441 17.7330 12.1160 44.1663 36.6434 25.5624 19.9825 6.1999 4.6687 19.5835 12.2286 16.6429 48.9890 12.6493 120.2548 37.4353 1.8513 5.2508 80.4352 161.3836 40.9586 2.3590 9.6435 15.5117 0.3103 24.6911 13.3932 35.0117 11.7530 23.6255 4.2470 68.1827 19.2235 7 7 7 6 6 6 6 6 6 6 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