Gaussian 09 GINC-KIMIK2023 CBGUSER 000278864 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17939999999987 0 1 AuxInfo=1/0/N:13,12,19,20,17,18,11,10,15,7,6,14,9,8,16,4,3,5,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1N2NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3;s4s8;s6s8;s7s9;s6;s7;;s3s14;s5s14;s14;s16;s17;s18s19;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1177.inp" -scrdir="/scratch/" chk=000278864.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 000278864 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 16 16 14 14 14 12 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 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 2 2 2 0 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 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 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 R33 R34 R35 R36 1 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 5 5 8 15 9 31 32 16 7 10 12 11 13 9 10 11 21 22 23 24 25 26 27 28 15 16 17 29 18 19 30 20 33 20 34 35 1.2213 1.2217 1.4199 1.2953 1.4077 1.0088 1.0148 1.478 1.4205 1.3913 1.4952 1.3925 1.4945 1.4249 1.4108 1.4144 1.0929 1.0878 1.0988 1.0991 1.0982 1.0975 1.1 1.1001 1.4849 1.4099 1.4063 1.1053 1.4087 1.3942 1.0934 1.3913 1.0967 1.402 1.0917 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 8 9 9 31 1 1 2 7 7 10 6 6 11 3 3 9 4 4 8 6 6 8 7 7 9 6 6 6 23 23 24 7 7 7 26 26 27 15 15 16 3 3 14 5 5 14 14 14 19 16 16 20 17 17 20 18 18 19 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 31 32 32 2 16 16 10 12 12 11 13 13 9 10 10 8 11 11 8 21 21 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 17 17 14 29 29 14 18 18 19 30 30 20 33 33 20 34 34 19 35 35 122.573 116.5878 116.1356 112.8095 124.0144 117.2703 118.7115 119.2162 120.8042 119.979 119.9486 120.4144 119.6365 116.5844 124.3973 118.95 121.488 119.2993 119.0542 121.7147 119.4637 118.8119 121.1138 119.7307 119.1502 111.3244 111.3225 112.4788 107.6055 106.9958 106.8341 112.8939 111.1781 111.1201 107.1361 107.0631 107.1549 121.9067 119.6 118.4867 117.9426 127.3639 114.6909 122.3765 117.0162 120.6054 120.7776 118.8955 120.3245 119.9719 119.3004 120.7274 120.3275 119.8746 119.7977 119.8282 120.052 120.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 31 31 32 32 1 1 2 2 10 10 12 12 7 7 12 12 7 7 7 10 10 10 6 6 13 13 6 6 6 11 11 11 3 3 10 10 3 3 9 9 4 4 8 8 16 16 17 17 15 15 17 17 15 15 16 16 5 5 14 14 14 14 30 30 16 16 33 33 17 17 34 34 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 15 15 9 9 9 9 16 16 16 16 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 14 29 8 11 8 11 14 18 14 18 11 13 11 13 8 21 8 21 23 24 25 23 24 25 9 22 9 22 26 27 28 26 27 28 4 11 4 11 6 21 6 21 7 22 7 22 3 29 3 29 5 18 5 18 19 30 19 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 164.7292 -18.3199 179.0838 -0.2987 156.1252 -28.4941 19.3676 -165.2517 168.3791 -11.1299 -12.3024 168.1886 0.1752 179.927 -179.5497 0.2021 -0.0283 -178.8788 179.699 0.8484 -60.6458 59.4154 179.2804 119.6313 -120.3074 -0.4424 -0.4733 -179.6254 179.773 0.6209 179.841 -59.7205 59.5381 -0.4065 120.032 -120.7093 -7.938 176.6703 174.937 -0.4547 -176.7124 2.1454 0.1715 179.0293 -174.8812 4.2756 0.6128 179.7697 -133.365 46.0949 47.5809 -132.9593 1.0988 -179.4094 -179.837 -0.3452 179.0312 -1.5274 -0.0553 179.3862 -179.8645 0.3069 0.6172 -179.2114 0.1875 -179.9582 -179.246 0.6084 -0.4813 179.7263 179.3448 -0.4476 0.0834 179.8756 -179.7711 0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9666 LenP2D= 30950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00629 0.00828 0.00839 0.01075 0.01411 0.01511 0.01544 0.01556 0.01615 0.01686 0.01739 0.01758 0.01832 0.01915 0.01963 0.02055 0.02064 0.02068 0.02077 0.02090 0.02100 0.02106 0.02123 0.02159 0.02909 0.04341 0.07138 0.07142 0.07180 0.07244 0.08465 0.14695 0.15867 0.15992 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16046 0.16075 0.16187 0.21745 0.21994 0.22180 0.23006 0.23042 0.23919 0.24559 0.24814 0.24997 0.25000 0.25000 0.25024 0.25225 0.26284 0.29932 0.32488 0.32927 0.33189 0.33673 0.33690 0.33790 0.33817 0.33851 0.33936 0.34001 0.34246 0.34396 0.34605 0.34651 0.34823 0.35061 0.35403 0.39443 0.39750 0.40852 0.41078 0.42019 0.43040 0.43197 0.44098 0.44868 0.45379 0.45657 0.45806 0.46034 0.46527 0.47638 0.49822 0.68774 0.72829 0.78578 0.94784 RFO step: Lambda=-2.30790433D-07. 1 2 3 0.00158416 0.00000120 0.00000000 0.00000106 0.00000091 0.00000091 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 R33 R34 R35 R36 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 A53 A54 A55 A56 A57 A58 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 2.44865 2.45168 2.65475 2.49995 2.60645 1.91823 1.92788 2.80540 2.72459 2.65128 2.86905 2.65590 2.86497 2.72889 2.69840 2.69265 2.07149 2.07310 2.09298 2.09268 2.08440 2.08413 2.09217 2.09188 2.78242 2.71778 2.70417 2.06969 2.68197 2.64805 2.06592 2.65036 2.06444 2.68327 2.07005 2.06834 2.14515 2.12999 2.03719 2.11594 2.13212 2.05951 2.09153 2.07113 2.10610 2.10595 2.08976 2.09819 2.09524 2.01098 2.20810 2.06409 2.07566 2.12989 2.07764 2.13994 2.06333 2.07990 2.12382 2.08334 2.07603 1.95143 1.95143 1.93855 1.86161 1.87818 1.87854 1.94735 1.94343 1.94361 1.88333 1.88396 1.85837 2.19229 2.06750 2.02334 2.09903 2.15087 2.03329 2.15906 2.00169 2.12243 2.14029 2.03048 2.11241 2.10222 2.06060 2.12037 2.09505 2.09249 2.09565 2.08303 2.09412 2.10603 -3.11456 0.03292 -3.13493 0.00422 -3.13416 0.00988 -0.00465 3.13939 3.01417 -0.12715 -0.13468 3.00718 -0.00140 3.14020 3.13762 -0.00396 0.00181 3.13738 -3.13722 -0.00164 -1.05165 1.03441 3.13320 2.08732 -2.10981 -0.01101 0.00058 -3.14146 -3.14102 0.00013 3.12962 -1.04809 1.02321 -0.01197 2.09351 -2.11838 0.00818 -3.13579 -3.13879 0.00043 3.13422 -0.00130 -0.00133 -3.13685 3.13905 -0.00210 -0.00009 -3.14124 -3.09962 0.04426 0.02961 -3.10969 -0.01401 3.12729 3.13966 -0.00222 -3.13364 0.01012 -0.00323 3.14053 -3.13562 0.00552 0.00624 -3.13581 0.00468 -3.13629 -3.13917 0.00304 -0.00476 3.13459 3.13731 -0.00654 -0.00057 -3.13990 3.14040 0.00107 -0.00004 -0.00005 -0.00004 0.00010 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00006 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00010 0.00000 0.00009 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00008 -0.00003 0.00009 0.00001 -0.00010 0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00007 0.00008 -0.00005 -0.00001 -0.00001 -0.00022 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00014 0.00005 -0.00001 0.00012 -0.00004 0.00000 -0.00005 0.00000 0.00004 0.00001 0.00000 0.00008 -0.00004 0.00002 0.00000 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0.00003 0.00006 0.00004 -0.00010 0.00003 -0.00012 0.00008 0.00001 -0.00006 0.00004 0.00002 -0.00003 0.00008 0.00005 -0.00009 -0.00005 0.00011 -0.00002 -0.00003 -0.00005 -0.00004 0.00003 -0.00011 0.00022 -0.00011 0.00031 0.00015 -0.00046 0.00013 -0.00010 -0.00003 0.00004 0.00008 -0.00012 0.00009 -0.00008 -0.00001 0.00008 -0.00009 0.00001 -0.00007 0.00001 0.00005 -0.00220 -0.00196 -0.00060 0.00054 -0.00141 -0.00209 0.00027 -0.00041 0.00092 0.00149 0.00112 0.00168 0.00007 0.00036 0.00011 0.00040 0.00001 0.00000 -0.00002 -0.00004 0.00011 0.00017 0.00015 0.00015 0.00021 0.00019 -0.00006 0.00032 -0.00035 0.00003 -0.00014 -0.00015 -0.00015 0.00015 0.00014 0.00015 -0.00033 0.00033 -0.00054 0.00012 -0.00035 -0.00034 -0.00011 -0.00010 0.00065 0.00026 -0.00003 -0.00042 0.00054 -0.00053 0.00031 -0.00076 0.00068 0.00008 0.00090 0.00030 -0.00002 0.00020 -0.00023 -0.00001 -0.00072 -0.00058 -0.00017 -0.00003 0.00002 0.00017 -0.00021 -0.00006 -0.00006 0.00035 -0.00020 0.00021 0.00013 -0.00028 -0.00002 -0.00044 2.44865 2.45167 2.65466 2.50006 2.60632 1.91814 1.92782 2.80530 2.72452 2.65132 2.86906 2.65595 2.86498 2.72904 2.69836 2.69273 2.07146 2.07307 2.09298 2.09266 2.08438 2.08410 2.09217 2.09185 2.78238 2.71792 2.70439 2.06966 2.68214 2.64798 2.06585 2.65032 2.06442 2.68326 2.07008 2.06834 2.14524 2.12993 2.03712 2.11609 2.13208 2.05950 2.09158 2.07110 2.10616 2.10592 2.08981 2.09820 2.09518 2.01076 2.20829 2.06412 2.07572 2.12992 2.07754 2.13997 2.06322 2.07999 2.12383 2.08328 2.07607 1.95145 1.95141 1.93862 1.86166 1.87809 1.87849 1.94746 1.94341 1.94357 1.88328 1.88393 1.85840 2.19219 2.06771 2.02322 2.09934 2.15102 2.03282 2.15920 2.00159 2.12240 2.14034 2.03056 2.11229 2.10231 2.06052 2.12036 2.09513 2.09240 2.09565 2.08296 2.09414 2.10609 -3.11676 0.03096 -3.13553 0.00475 -3.13557 0.00779 -0.00438 3.13898 3.01509 -0.12566 -0.13357 3.00886 -0.00133 3.14056 3.13773 -0.00356 0.00182 3.13739 -3.13724 -0.00168 -1.05154 1.03458 3.13335 2.08747 -2.10960 -0.01082 0.00051 -3.14113 -3.14138 0.00016 3.12947 -1.04824 1.02306 -0.01182 2.09365 -2.11823 0.00785 -3.13546 -3.13933 0.00055 3.13387 -0.00164 -0.00144 -3.13694 3.13970 -0.00184 -0.00013 3.14152 -3.09908 0.04373 0.02992 -3.11045 -0.01333 3.12737 3.14057 -0.00191 -3.13366 0.01032 -0.00345 3.14052 -3.13634 0.00494 0.00607 -3.13584 0.00470 -3.13612 -3.13939 0.00298 -0.00482 3.13494 3.13710 -0.00633 -0.00044 -3.14018 3.14038 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000026 0.008013 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.452552e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 5 5 8 15 9 31 32 16 7 10 12 11 13 9 10 11 21 22 23 24 25 26 27 28 15 16 17 29 18 19 30 20 33 20 34 35 1.2958 1.2974 1.4048 1.3229 1.3793 1.0151 1.0202 1.4846 1.4418 1.403 1.5182 1.4054 1.5161 1.4441 1.4279 1.4249 1.0962 1.097 1.1076 1.1074 1.103 1.1029 1.1071 1.107 1.4724 1.4382 1.431 1.0952 1.4192 1.4013 1.0932 1.4025 1.0925 1.4199 1.0954 1.0945 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 8 9 9 31 1 1 2 7 7 10 6 6 11 3 3 9 4 4 8 6 6 8 7 7 9 6 6 6 23 23 24 7 7 7 26 26 27 15 15 16 3 3 14 5 5 14 14 14 19 16 16 20 17 17 20 18 18 19 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 31 32 32 2 16 16 10 12 12 11 13 13 9 10 10 8 11 11 8 21 21 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 17 17 14 29 29 14 18 18 19 30 30 20 33 33 20 34 34 19 35 35 122.9079 122.0394 116.7226 121.2344 122.1614 118.0012 119.8361 118.6671 120.6705 120.6623 119.7343 120.2174 120.0483 115.2205 126.5147 118.2639 118.9266 122.0335 119.0397 122.6093 118.2202 119.1696 121.6857 119.3666 118.9477 111.8088 111.8087 111.0705 106.6623 107.6118 107.6324 111.575 111.3504 111.3605 107.9066 107.9432 106.4768 125.6091 118.4587 115.9287 120.2654 123.2356 116.4988 123.7051 114.6885 121.6064 122.6297 116.3379 121.0322 120.4482 118.0635 121.4884 120.0373 119.891 120.0717 119.3486 119.9845 120.6668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 31 31 32 32 1 1 2 2 10 10 12 12 7 7 12 12 7 7 7 10 10 10 6 6 13 13 6 6 6 11 11 11 3 3 10 10 3 3 9 9 4 4 8 8 16 16 17 17 15 15 17 17 15 15 16 16 5 5 14 14 14 14 30 30 16 16 33 33 17 17 34 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 15 15 9 9 9 9 16 16 16 16 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 14 29 8 11 8 11 14 18 14 18 11 13 11 13 8 21 8 21 23 24 25 23 24 25 9 22 9 22 26 27 28 26 27 28 4 11 4 11 6 21 6 21 7 22 7 22 3 29 3 29 5 18 5 18 19 30 19 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 -178.4512 1.8862 -179.6182 0.2415 -179.574 0.5661 -0.2665 179.8737 172.6992 -7.2854 -7.7169 172.2985 -0.0804 179.9201 179.7725 -0.2271 0.1036 179.7588 -179.7492 -0.0941 -60.2551 59.2671 179.5191 119.5948 -120.883 -0.631 0.033 -179.9923 -179.9674 0.0072 179.3138 -60.0514 58.6253 -0.6857 119.949 -121.3742 0.4685 -179.6673 -179.8393 0.0248 179.5774 -0.0746 -0.0761 -179.7281 179.8544 -0.1203 -0.0053 180.02 -177.5952 2.5359 1.6965 -178.1724 -0.8029 179.1806 179.8894 -0.127 -179.5445 0.5796 -0.1848 179.9393 -179.6577 0.3163 0.3573 -179.6686 0.2684 -179.6963 -179.8613 0.174 -0.2725 179.5986 179.7544 -0.3745 -0.0328 -179.903 179.9318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:13,12,19,20,17,18,11,10,15,7,6,14,9,8,16,4,3,5,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1N2NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3;s4s8;s6s8;s7s9;s6;s7;;s3s14;s5s14;s14;s16;s17;s18s19;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157136 0.000000 5.209678 3.676800 0.000000 7.897648 6.433536 2.801746 0.000000 1.221275 1.221670 4.056847 6.798950 0.000000 7.438472 5.378417 3.769801 4.237519 6.395181 0.000000 8.522184 6.540285 4.243628 3.716552 7.454840 1.420466 0.000000 6.170499 4.357260 1.419931 2.471365 5.027432 2.447383 2.826538 0.000000 7.448255 5.736950 2.420247 1.407731 6.327820 2.832631 2.444440 1.424942 0.000000 6.196425 4.156569 2.503986 3.741761 5.102092 1.391277 2.425413 1.410804 2.442743 0.000000 8.515409 6.677737 3.718000 2.435389 7.415681 2.435530 1.392524 2.447170 1.414427 2.794751 0.000000 7.844678 5.758559 5.003324 5.732422 6.904026 1.495155 2.535439 3.810616 4.327751 2.499999 3.808681 0.000000 9.870091 7.865960 5.737543 4.928879 8.837811 2.529951 1.494494 4.321008 3.807004 3.797782 2.496165 2.942739 0.000000 3.595420 2.832783 2.384348 4.885320 2.530658 5.795628 6.522416 3.726175 4.785998 4.409705 6.096517 6.751798 8.010401 0.000000 4.192290 2.640211 1.295278 4.057949 2.986322 4.322476 5.103265 2.382081 3.617833 2.937189 4.816069 5.293824 6.579527 1.484882 0.000000 2.308714 2.326343 3.559712 6.160748 1.478015 6.636200 7.514233 4.809908 5.970347 5.256734 7.223933 7.402292 8.976337 1.409936 2.530982 0.000000 4.723281 4.229585 2.946396 4.793998 3.797466 6.612431 7.121826 4.323409 5.074796 5.279823 6.462987 7.718453 8.608488 1.406294 2.499084 2.420120 0.000000 2.692393 3.559721 4.747750 7.136354 2.461845 8.018316 8.841659 6.081865 7.139244 6.634166 8.452823 8.810421 10.316760 2.448461 3.820381 1.408744 2.798008 0.000000 4.916758 5.003867 4.295601 5.988245 4.269135 7.985193 8.498246 5.692786 6.398671 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4.867095 5.830485 5.842211 5.786994 4.368314 0.000000 7.722129 6.316271 2.271762 1.020191 6.490503 4.783617 4.522003 2.560909 2.051505 3.978569 3.349427 6.278378 5.865380 4.081390 3.496967 5.517150 3.631626 6.344577 4.783135 6.049120 4.689731 3.705043 6.833833 6.840047 6.601558 5.922992 6.511374 6.520000 4.400494 2.620258 1.773460 0.000000 2.273150 3.872485 5.879436 8.268376 2.582106 8.960598 9.889192 7.134721 8.281648 7.573919 9.575824 9.648024 11.370565 3.465631 4.745636 2.160212 3.900768 1.092454 3.439419 2.181992 6.958244 10.460069 10.346234 10.338534 9.012434 12.006914 11.701487 11.719176 4.901139 4.993609 9.178429 7.412279 0.000000 6.040353 6.206631 4.846253 5.933692 5.392953 8.647559 8.967060 6.202995 6.655503 7.350005 8.075973 9.875620 10.450269 3.469171 4.661182 3.913099 2.166452 3.430237 1.095425 2.185160 7.356984 8.597744 10.522390 10.563911 9.701915 10.707098 11.002533 10.979783 5.608986 2.510817 6.526959 4.914034 4.351620 0.000000 4.713920 5.782428 6.173521 7.955707 4.612815 9.808112 10.437564 7.572827 8.384833 8.415687 9.793471 10.793514 11.953535 3.978267 5.448444 3.440587 3.438369 2.167804 2.190779 1.094521 8.094854 10.489688 11.476816 11.496639 10.369940 12.390760 12.406765 12.403458 6.058269 4.354005 8.697270 6.966641 2.520193 2.527085 0.000000 0.6630111 0.1595396 0.1289057 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9575 LenP2D= 30602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.99D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.584853126295 -893.685385347785 -0.100532221491 -889.465118799632 4.220266548153 -893.760452009271 -4.295333209639 -892.604572874078 1.155879135193 -894.012802137111 -1.408229263033 -894.032504779667 -0.019702642557 -894.040841604776 -0.008336825109 -894.043609966010 -0.002768361233 -894.044114243910 -0.000504277901 -894.044163439753 -0.000049195842 -894.044167683614 -0.000004243861 -894.044228722427 -0.000061038813 -894.044225497761 0.000003224666 -894.044229663477 -0.000004165715 -894.044229734621 -0.000000071145 -894.044229769827 -0.000000035206 -894.044229779599 -0.000000009773 -894.044229780312 -0.000000000713 -894.044229780676 -0.000000000364 -894.044229780704 -0.000000000027 -894.044229781 21 8.908092351976e+02 -4.935679766121e+03 1.725107641504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92691886e-01 -1.58065595e+00 2.68672597e-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 31 32 33 34 35 8 8 7 7 7 6 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 1 1 -0.065616217 0.051660975 -0.047296225 0.088340373 0.032383653 0.024070092 0.017339600 -0.013144265 0.000989557 -0.002761558 0.011933048 -0.006132216 -0.022493288 -0.067077208 0.016358014 -0.002166701 0.004635338 0.001711708 0.003180348 -0.002020267 -0.001242849 -0.010421758 -0.004595901 -0.001597630 -0.002213966 -0.015434512 0.001514206 -0.005726041 0.001179122 0.000705291 -0.005371080 -0.002399182 -0.000056559 0.002909957 0.008408471 0.001117647 0.009534928 0.001295937 0.000102805 0.015547797 0.011470167 0.002069161 -0.014178105 0.007903092 0.004305743 -0.012379252 -0.009703236 0.004045280 0.005559993 -0.008954246 -0.000120904 -0.005969960 0.014336376 -0.005586449 -0.003269271 -0.011561057 0.002598757 -0.009760950 -0.003242646 -0.000875189 -0.000393487 0.002397799 -0.000751137 0.003470970 -0.004719797 -0.000570082 0.004817032 0.001174393 0.003586756 0.004762720 0.002420435 -0.002786360 -0.003680664 0.000837861 0.000270922 -0.000111683 -0.004109911 -0.000866296 0.002419898 0.004065727 -0.002119349 0.002356272 0.002901754 0.003301457 0.006060664 -0.005834191 -0.000725761 0.001621511 0.001249220 0.000164699 0.010137595 -0.008332568 -0.001265580 -0.010126198 0.004124627 0.003916181 0.002383277 -0.000750387 0.000448882 -0.000661980 -0.002280074 0.001015646 -0.003140777 -0.000218545 -0.000300219 0.088340373 0.016158024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.070058402704 -894.070103375443 -0.000044972739 -894.070102145401 0.000001230042 -894.070103641743 -0.000001496342 -894.070103669404 -0.000000027661 -894.070103765407 -0.000000096004 -894.070103785954 -0.000000020547 -894.070103786437 -0.000000000483 -894.070103786447 -0.000000000009 -894.070103786492 -0.000000000045 -894.070103786 10 8.897751597049e+02 -4.889326351222e+03 1.702639172376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.788551 -18.787540 -14.200049 -14.014799 -14.008985 -9.972480 -9.959638 -9.946866 -9.938735 -9.936446 -9.928984 -9.928300 -9.926946 -9.924058 -9.922343 -9.912889 -9.905440 -9.905292 -9.899138 -9.893111 -1.096157 -0.939161 -0.870346 -0.839827 -0.807547 -0.774192 -0.733915 -0.717952 -0.692621 -0.689002 -0.648080 -0.631117 -0.618394 -0.587281 -0.561834 -0.549451 -0.531909 -0.514780 -0.488033 -0.480644 -0.468924 -0.456810 -0.451067 -0.444919 -0.437902 -0.420282 -0.411767 -0.397920 -0.393257 -0.391585 -0.385234 -0.379973 -0.366175 -0.357081 -0.349079 -0.347368 -0.342861 -0.338735 -0.326085 -0.320642 -0.309710 -0.304782 -0.268046 -0.258890 -0.254673 -0.250229 -0.248363 -0.231707 -0.210333 -0.208788 -0.173995 -0.133367 -0.096354 -0.044143 -0.034820 -0.019795 0.006185 0.052198 0.063894 0.080290 0.087440 0.092642 0.101437 0.105673 0.113816 0.115390 0.119324 0.124470 0.140727 0.141409 0.141832 0.143547 0.157267 0.160454 0.165481 0.180849 0.189302 0.194511 0.197163 0.200481 0.212390 0.226620 0.228121 0.234028 0.236157 0.240721 0.252066 0.259458 0.262873 0.269120 0.276765 0.279665 0.281779 0.292261 0.304714 0.307269 0.308649 0.317597 0.331269 0.338793 0.343090 0.346795 0.354103 0.355975 0.365407 0.371040 0.373059 0.378146 0.381790 0.383093 0.394282 0.395687 0.398088 0.406675 0.408917 0.413881 0.415221 0.432160 0.437646 0.447242 0.450986 0.462493 0.470804 0.484768 0.485481 0.492374 0.512627 0.528228 0.532498 0.535445 0.541323 0.559746 0.576525 0.588671 0.591868 0.602614 0.616983 0.628117 0.634987 0.646998 0.654206 0.680668 0.691766 0.692860 0.699543 0.711644 0.732285 0.739973 0.744160 0.800111 0.822417 0.842944 0.855381 0.862109 0.874767 0.894537 0.913422 0.929502 0.947430 0.965653 0.978260 0.992303 1.001622 1.002834 1.010996 1.031728 1.070351 1.073459 1.086814 1.104721 1.127835 1.133580 1.145628 1.149939 1.182025 1.189057 1.212045 1.231393 1.256565 1.272991 1.346003 1.353569 1.372587 1.378468 1.435172 1.460093 1.483758 1.580389 1.586048 1.763983 22.263921 22.330597 22.518269 22.543144 22.559375 22.613645 22.618828 22.627703 22.647815 22.659035 22.682901 22.693449 22.720127 22.759507 22.806856 31.352462 31.493567 31.563458 41.463976 41.564346 29.116720 29.116890 22.047208 22.046146 22.045456 15.954598 15.955633 15.954274 15.953587 15.954729 15.955348 15.953877 15.955636 15.955680 15.953821 15.955132 15.953572 15.953544 15.955701 15.955945 2.487369 2.815765 1.839674 1.930522 1.616525 1.531858 1.812685 1.630976 1.559981 1.609016 1.765101 1.724650 1.585017 1.589023 1.452118 1.531446 1.830399 1.534997 1.309879 1.785571 1.576567 1.687995 1.585822 1.671995 1.951711 1.437966 1.463579 1.397898 1.389437 0.887970 1.365045 1.430508 1.089158 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-0.03817 -0.01465 -0.04811 -0.00685 -0.00093 0.00434 0.04349 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13275 0.85884 0.98963 0.93235 1.03674 1.20449 1.04689 0.27430 0.36807 0.37339 1.13274 0.85886 0.98736 0.93248 0.94257 1.30219 1.04939 0.21906 0.42424 0.38362 1.15964 0.83041 0.87323 0.73893 0.95188 1.16740 0.82982 -0.01938 0.27303 0.29973 1.15903 0.83136 0.81560 0.75213 1.00186 0.95738 1.19647 0.22283 0.18170 0.53831 1.15967 0.83047 0.89343 0.65562 0.93873 0.99922 0.96535 0.05585 0.17589 0.30607 1.17436 0.81392 0.74949 0.41910 0.91034 0.89049 0.78621 -0.15452 -0.16806 0.21235 1.17444 0.81390 0.75898 0.41521 0.90119 0.92029 0.74197 -0.12227 -0.20891 0.19929 1.17428 0.81404 0.75522 0.36529 0.83844 0.91928 0.85013 -0.04511 -0.01169 0.23510 1.17443 0.81388 0.76877 0.35436 0.93916 0.85532 0.76076 -0.10440 -0.05406 0.17795 1.17435 0.81395 0.74999 0.55578 0.92959 0.92599 0.76901 0.15265 0.20043 0.25149 1.17429 0.81406 0.74267 0.54570 0.89748 0.92594 0.82173 0.19972 0.23300 0.28182 1.17419 0.81430 0.72221 0.73625 0.93035 0.88075 0.91983 0.24356 0.17390 0.22462 1.17419 0.81429 0.72270 0.73840 0.87406 0.93762 0.92210 0.15436 0.25213 0.22793 1.17439 0.81380 0.75632 0.47313 0.91534 0.91397 0.76175 -0.14371 -0.18477 0.20742 1.17435 0.81402 0.76193 0.56701 0.88782 0.95867 0.74836 0.01560 0.22388 0.21859 1.17438 0.81387 0.75968 0.42293 0.94896 0.76622 0.85127 -0.12545 -0.05831 0.22958 1.17438 0.81396 0.75516 0.56353 0.94623 0.92054 0.74346 0.08425 0.12199 0.22609 1.17438 0.81403 0.75639 0.56030 0.92345 0.95221 0.73922 0.11485 0.10058 0.22067 1.17443 0.81409 0.75761 0.53585 0.91970 0.94480 0.73606 -0.02546 0.13667 0.23767 1.17440 0.81415 0.75574 0.53344 0.94246 0.91238 0.75246 0.12031 -0.03166 0.24167 0.51637 0.24162 0.51583 0.25526 0.50838 0.26753 0.50847 0.26799 0.51173 0.24925 0.51224 0.25656 0.50712 0.26255 0.50726 0.26318 0.50994 0.21025 0.51191 0.22479 0.49514 0.19918 0.48215 0.18325 0.50637 0.20803 0.51498 0.25086 0.51430 0.24618 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 31 32 33 34 35 O O N N N C 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 H H -0.217447 -0.232503 -0.104687 -0.656669 0.019694 0.366322 0.405904 0.105036 0.313816 -0.523232 -0.636408 -0.819971 -0.817770 0.312368 -0.370221 0.216874 -0.349589 -0.356088 -0.231414 -0.215337 0.242010 0.228911 0.224096 0.223541 0.239023 0.231191 0.230331 0.229563 0.279803 0.263299 0.305680 0.334591 0.285596 0.234163 0.239522 0.00000 1.22775489e+00 -2.28409137e+00 3.37291731e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1206 -5.8056 0.0857 6.5917 -94.7866 -113.1043 -122.1191 14.0433 0.1587 1.2032 15.2167 -3.1010 -12.1158 14.0433 0.1587 1.2032 28.6464 -117.1007 -17.3019 64.4344 -73.5795 0.2578 -2.2750 10.7605 -5.2884 -1.6598 -7529.6194 -1957.6739 -155.9690 458.6878 -123.8241 303.7525 0.2199 -143.1832 -13.5224 -1738.8370 -1498.1018 -384.8281 20.1949 -58.8534 66.0749 0 -894.0701038 7.042E-9 4.241E-5 11.3132696,-2.3054933,-9.0077763,10.4408198,0.1180077,0.8945293 C01 [X(C15H15N3O2)] 1.2277549 -2.2840914 0.0337292 @ 0.000026874 -0.000023698 -0.000000060 -0.000035162 -0.000022006 -0.000027278 0.000149027 -0.000064788 -0.000046018 -0.000002596 -0.000009968 0.000054101 -0.000011993 0.000015478 0.000003664 0.000051129 -0.000008108 0.000012179 -0.000018092 0.000048977 -0.000006899 -0.000071132 0.000110242 -0.000008924 -0.000059534 -0.000122542 -0.000040383 -0.000019422 -0.000031579 -0.000013439 0.000037688 -0.000023325 0.000008289 -0.000003363 -0.000009701 -0.000007703 -0.000006282 -0.000016218 0.000013809 0.000098217 0.000033325 -0.000004570 -0.000039259 0.000011776 0.000129617 0.000069625 0.000166050 0.000012975 -0.000071304 -0.000107543 -0.000032218 -0.000073927 -0.000075255 -0.000010706 0.000047447 0.000030125 -0.000005117 -0.000036075 0.000028794 0.000020364 0.000017681 0.000000882 -0.000001100 -0.000002553 0.000008951 0.000008714 -0.000004729 0.000006840 0.000001065 -0.000007931 -0.000000940 -0.000004316 0.000015461 0.000004933 0.000002116 0.000009331 0.000010125 0.000001616 0.000003223 -0.000009392 -0.000002794 -0.000001467 -0.000009666 -0.000001875 -0.000051961 0.000009958 -0.000044421 -0.000028383 0.000007892 0.000005855 -0.000004285 0.000032867 -0.000020869 0.000016868 0.000007952 0.000006976 0.000006872 0.000002687 0.000006233 0.000001192 -0.000009164 0.000005486 -0.000001185 0.000006041 -0.000014371 254.17939999999987 AuxInfo=1/0/N:13,12,19,20,17,18,11,10,15,7,6,14,9,8,16,4,3,5,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1N2NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3;s4s8;s6s8;s7s9;s6;s7;;s3s14;s5s14;s14;s16;s17;s18s19;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278864 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:13,12,19,20,17,18,11,10,15,7,6,14,9,8,16,4,3,5,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1N2NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3;s4s8;s6s8;s7s9;s6;s7;;s3s14;s5s14;s14;s16;s17;s18s19;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1922.inp" -scrdir="/scratch/" chk=000278864-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 000278864 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 16 16 14 14 14 12 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 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 2 2 2 0 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 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 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| 0.000276 0.000079 0.097762 0.028754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.440324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.8419551061 230 540 230 71 71 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 35 35 35 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 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:13,12,19,20,17,18,11,10,15,7,6,14,9,8,16,4,3,5,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1N2NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3;s4s8;s6s8;s7s9;s6;s7;;s3s14;s5s14;s14;s16;s17;s18s19;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269780 0.000000 5.717998 4.089897 0.000000 8.387315 6.787728 2.710578 0.000000 1.295769 1.297372 4.439023 7.124026 0.000000 7.960045 5.746794 3.802658 4.248334 6.767204 0.000000 9.116582 6.964570 4.265865 3.738112 7.878227 1.441794 0.000000 6.673226 4.746194 1.404832 2.431977 5.389031 2.483277 2.864854 0.000000 8.025830 6.171884 2.405770 1.379274 6.740168 2.869244 2.471705 1.444066 0.000000 6.678989 4.518370 2.529781 3.720901 5.450799 1.402999 2.447031 1.427930 2.465195 0.000000 9.125623 7.121710 3.716201 2.453072 7.847664 2.462536 1.405440 2.472497 1.424887 2.811927 0.000000 8.331209 6.079586 5.068665 5.766521 7.252538 1.518237 2.572356 3.870095 4.387473 2.538905 3.856075 0.000000 10.499280 8.303787 5.781261 4.984039 9.286348 2.564660 1.516078 4.380918 3.854920 3.839170 2.531329 2.979269 0.000000 3.716664 2.933120 2.425180 4.857221 2.577179 5.843847 6.577417 3.742579 4.820767 4.445341 6.138905 6.822563 8.086874 0.000000 4.403644 2.820397 1.322914 4.027729 3.119574 4.373552 5.161444 2.396463 3.652748 2.973681 4.860023 5.368625 6.660016 1.472392 0.000000 2.385198 2.409053 3.768569 6.287536 1.484552 6.827327 7.729780 4.982958 6.172693 5.432588 7.436122 7.597958 9.214053 1.438187 2.588870 0.000000 4.812177 4.349913 2.823635 4.578412 3.833923 6.595286 7.070743 4.224765 4.948608 5.254661 6.360911 7.757617 8.581320 1.430982 2.494734 2.432250 0.000000 2.694057 3.635846 4.917804 7.220400 2.445037 8.200255 9.036149 6.226808 7.304062 6.799276 8.632493 9.011188 10.536057 2.494406 3.876182 1.419240 2.808774 0.000000 4.976126 5.127224 4.224290 5.779321 4.297815 7.992999 8.463474 5.624020 6.288658 6.643689 7.710007 9.131468 9.971240 2.484710 3.803320 2.817700 1.401289 2.436254 0.000000 4.094622 4.843565 5.107146 7.014069 3.755766 8.716028 9.365225 6.500846 7.361233 7.322389 8.759158 9.700552 10.881240 2.883753 4.354083 2.449222 2.443717 1.402512 1.419922 0.000000 5.824091 3.597452 2.803398 4.608943 4.653799 2.150465 3.435823 2.183214 3.459788 1.096185 3.908052 2.716977 4.712380 4.142570 2.726788 4.884567 5.197784 6.295479 6.528432 7.004784 0.000000 10.132753 8.175672 4.583022 2.695590 8.850364 3.455880 2.165861 3.463853 2.178751 3.908960 1.097036 4.735940 2.725949 6.999371 5.804204 8.346758 7.056390 9.480413 8.351138 9.490246 5.005072 0.000000 9.031513 6.765081 5.745566 6.264540 7.956961 2.186584 2.903965 4.525769 4.906985 3.276692 4.225698 1.107560 2.956826 7.525779 6.084738 8.307148 8.429017 9.711743 9.800643 10.388066 3.486655 4.990516 0.000000 8.972539 6.770736 5.758158 6.267642 7.934141 2.186459 2.897338 4.533258 4.910216 3.283914 4.223248 1.107397 2.940346 7.538839 6.091279 8.305237 8.459415 9.714038 9.831843 10.406106 3.499599 4.985576 1.776617 0.000000 7.525315 5.294328 5.047638 6.242121 6.527203 2.173894 3.489098 4.063713 4.891951 2.636302 4.636102 1.103019 4.071153 6.458313 5.068748 7.051925 7.543916 8.470399 8.870445 9.288495 2.346280 5.607310 1.783986 1.784089 0.000000 11.292410 9.140973 6.246715 4.955804 10.051125 3.488184 2.178188 4.891907 4.056323 4.624814 2.632342 4.072756 1.102873 8.634019 7.262749 9.847920 8.969003 11.117776 10.330962 11.341476 5.590094 2.358518 4.016876 4.007242 5.157164 0.000000 10.699667 8.513962 6.282569 5.663869 9.535523 2.885770 2.178626 4.895227 4.507444 4.201908 3.267321 2.945233 1.107131 8.509204 7.067191 9.565756 9.087488 10.911073 10.478733 11.328298 4.958808 3.495872 3.083817 2.495332 4.006618 1.786873 0.000000 10.755430 8.513361 6.281644 5.674554 9.561201 2.876309 2.178633 4.895840 4.513895 4.196382 3.275515 2.922854 1.106974 8.508929 7.070589 9.577497 9.073551 10.920844 10.464980 11.326020 4.948459 3.509362 2.489571 3.035904 3.989720 1.787160 1.773792 0.000000 4.032631 2.055275 2.130228 4.773900 2.768586 4.070971 5.115848 2.699305 4.117835 2.708458 5.115157 4.795974 6.545174 2.192374 1.095233 2.805230 3.463191 4.215547 4.669200 4.977412 2.080449 6.148970 5.531323 5.526557 4.312655 7.285735 6.856881 6.866297 0.000000 5.788373 5.024245 2.412543 3.606702 4.716696 6.184857 6.456388 3.716339 4.168401 4.940624 5.592509 7.478719 7.940688 2.151979 2.636521 3.412274 1.093236 3.901840 2.176756 3.442463 5.112811 6.186432 8.118146 8.160209 7.420640 8.223240 8.503762 8.478753 3.722223 0.000000 9.381194 7.802805 3.723386 1.015083 8.124186 4.873579 4.093048 3.370119 2.101970 4.560450 2.696062 6.375694 5.118207 5.808866 5.037524 7.244555 5.400807 8.114884 6.508246 7.806218 5.515307 2.508661 6.798705 6.801450 6.967717 4.867095 5.830485 5.842211 5.786994 4.368314 0.000000 7.722129 6.316271 2.271762 1.020191 6.490503 4.783617 4.522003 2.560908 2.051505 3.978568 3.349427 6.278377 5.865381 4.081390 3.496966 5.517150 3.631627 6.344578 4.783135 6.049119 4.689731 3.705043 6.833833 6.840047 6.601557 5.922992 6.511374 6.520000 4.400494 2.620259 1.773460 0.000000 2.273150 3.872485 5.879436 8.268376 2.582106 8.960597 9.889192 7.134720 8.281648 7.573918 9.575823 9.648024 11.370565 3.465630 4.745636 2.160212 3.900767 1.092453 3.439418 2.181992 6.958243 10.460068 10.346234 10.338534 9.012433 12.006913 11.701487 11.719176 4.901139 4.993608 9.178428 7.412278 0.000000 6.040353 6.206631 4.846253 5.933693 5.392953 8.647559 8.967060 6.202996 6.655503 7.350005 8.075973 9.875620 10.450270 3.469171 4.661182 3.913099 2.166452 3.430238 1.095426 2.185160 7.356983 8.597744 10.522391 10.563911 9.701915 10.707098 11.002534 10.979783 5.608987 2.510816 6.526958 4.914034 4.351620 0.000000 4.713920 5.782429 6.173520 7.955707 4.612814 9.808111 10.437564 7.572826 8.384833 8.415686 9.793470 10.793514 11.953535 3.978266 5.448444 3.440586 3.438368 2.167804 2.190778 1.094520 8.094853 10.489687 11.476816 11.496639 10.369939 12.390759 12.406765 12.403458 6.058269 4.354004 8.697270 6.966641 2.520193 2.527085 0.000000 C15H15N3O2 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 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:13,12,19,20,17,18,11,10,15,7,6,14,9,8,16,4,3,5,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1N2NNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3;s4s8;s6s8;s7s9;s6;s7;;s3s14;s5s14;s14;s16;s17;s18s19;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s4;s4;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6630112 0.1595396 0.1289057 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= 11325 NPrTT= 58435 LenC2= 9575 LenP2D= 30602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.99D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.603466709378 -893.705980737796 -0.102514028418 -888.080151839214 5.625828898582 -893.725736932308 -5.645585093094 -892.724545055411 1.001191876898 -894.039988537016 -1.315443481605 -894.051748237082 -0.011759700066 -894.055801574988 -0.004053337906 -894.068859237217 -0.013057662229 -894.069880931374 -0.001021694157 -894.069951977996 -0.000071046622 -894.069960069096 -0.000008091101 -894.070087798353 -0.000127729257 -894.070082458170 0.000005340183 -894.070088479680 -0.000006021510 -894.070088565347 -0.000000085667 -894.070088608276 -0.000000042929 -894.070088621410 -0.000000013134 -894.070088629137 -0.000000007728 -894.070088629322 -0.000000000185 -894.070088629419 -0.000000000096 -894.070088629382 0.000000000036 -894.070088629 22 8.897752187655e+02 -4.889326381569e+03 1.702639119068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036447. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.19D+03 6.25D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.17D+03 8.69D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.32D+00 1.74D-01. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.27D-03 4.97D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.98D-07 7.71D-05. 16 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.33D-11 9.64D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 5.17D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 507.746 -12.339 237.848 0.594 -0.013 83.035 1330.363 -181.693 578.447 9.013 -0.055 129.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2595.800S 2018-03-21T15:06:10.000+01:00 -18.78856 -18.78754 -14.20005 -14.01480 -14.00899 -9.97248 -9.95964 -9.94686 -9.93874 -9.93645 -9.92897 -9.92830 -9.92694 -9.92406 -9.92234 -9.91289 -9.90544 -9.90530 -9.89915 -9.89310 -1.09616 -0.93916 -0.87035 -0.83983 -0.80754 -0.77419 -0.73391 -0.71795 -0.69262 -0.68900 -0.64808 -0.63112 -0.61839 -0.58728 -0.56184 -0.54945 -0.53191 -0.51478 -0.48803 -0.48064 -0.46892 -0.45681 -0.45107 -0.44492 -0.43790 -0.42028 -0.41177 -0.39792 -0.39326 -0.39159 -0.38524 -0.37997 -0.36618 -0.35708 -0.34908 -0.34736 -0.34286 -0.33873 -0.32608 -0.32064 -0.30971 -0.30478 -0.26805 -0.25889 -0.25468 -0.25023 -0.24837 -0.23171 -0.21033 -0.20879 -0.17400 -0.13337 -0.09636 -0.04414 -0.03482 -0.01980 0.00618 0.05220 0.06390 0.08029 0.08744 0.09264 0.10144 0.10568 0.11382 0.11539 0.11933 0.12448 0.14073 0.14140 0.14184 0.14354 0.15727 0.16045 0.16547 0.18085 0.18930 0.19450 0.19717 0.20048 0.21237 0.22662 0.22812 0.23405 0.23612 0.24069 0.25214 0.25947 0.26287 0.26911 0.27677 0.27969 0.28177 0.29227 0.30469 0.30730 0.30864 0.31759 0.33128 0.33879 0.34310 0.34677 0.35411 0.35598 0.36542 0.37106 0.37307 0.37813 0.38186 0.38309 0.39432 0.39568 0.39807 0.40667 0.40890 0.41389 0.41524 0.43215 0.43764 0.44723 0.45099 0.46249 0.47081 0.48476 0.48548 0.49236 0.51262 0.52821 0.53250 0.53544 0.54130 0.55973 0.57653 0.58865 0.59185 0.60261 0.61698 0.62811 0.63497 0.64698 0.65420 0.68066 0.69175 0.69286 0.69953 0.71163 0.73231 0.73994 0.74415 0.80011 0.82241 0.84293 0.85538 0.86211 0.87476 0.89453 0.91342 0.92950 0.94743 0.96565 0.97827 0.99232 1.00163 1.00283 1.01100 1.03172 1.07035 1.07348 1.08679 1.10472 1.12778 1.13359 1.14564 1.14994 1.18203 1.18903 1.21201 1.23141 1.25657 1.27297 1.34602 1.35356 1.37260 1.37847 1.43517 1.46008 1.48376 1.58040 1.58606 1.76397 22.26392 22.33060 22.51828 22.54314 22.55938 22.61364 22.61882 22.62770 22.64781 22.65904 22.68290 22.69345 22.72012 22.75951 22.80685 31.35246 31.49357 31.56345 41.46397 41.56434 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 31 32 33 34 35 O O N N N C 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 H H -0.217444 -0.232502 -0.104683 -0.656633 0.019657 0.366522 0.405757 0.104820 0.313689 -0.523097 -0.636303 -0.819888 -0.817806 0.312212 -0.370055 0.217066 -0.349612 -0.356070 -0.231459 -0.215330 0.241990 0.228876 0.224063 0.223506 0.239001 0.231198 0.230352 0.229589 0.279748 0.263294 0.305675 0.334579 0.285611 0.234166 0.239512 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 18 19 20 O O N N N C C C C C C C C C C C C C C C -0.217444 -0.232502 -0.104683 -0.016379 0.019657 0.366522 0.405757 0.104820 0.313689 -0.281107 -0.407428 -0.133317 -0.126667 0.312212 -0.090308 0.217066 -0.086318 -0.070460 0.002707 0.024182 0.00000 1.40888467e+00 -2.17703900e+00 3.72245191e-02 5.07745802e+02 -1.23387615e+01 2.37848314e+02 5.93951068e-01 -1.26528104e-02 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