Gaussian 09 GINC-KIMIK2023 CBGUSER 000246887 EM64L-G09RevD.01 29-Jan-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 277.66299999999984 0 1 AuxInfo=1/0/N:15,13,14,17,19,18,21,8,9,12,16,10,20,5,4,7,3,11,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s6;s1s7;s7;s8;s9;s13s14;s11;s12;s10;s16s17;s2;s18s20;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1623.inp" -scrdir="/scratch/" chk=000246887.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 000246887 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 35 14 12 12 12 12 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 34.9688527 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 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 3 2 0 0 0 0 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 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 R37 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 11 6 20 4 5 6 8 9 7 22 10 11 12 13 23 14 24 18 25 16 17 26 15 27 15 28 29 19 30 19 31 21 32 33 21 34 35 1.7252 1.3613 1.3588 1.4827 1.342 1.4881 1.4031 1.4038 1.469 1.0982 1.4104 1.4057 1.4047 1.3977 1.0881 1.3966 1.0919 1.3957 1.0871 1.3957 1.3973 1.0899 1.3984 1.0886 1.3992 1.0889 1.0882 1.398 1.0898 1.399 1.0891 1.3987 1.0899 1.0889 1.4039 1.0966 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 8 3 3 7 2 2 3 5 5 11 4 4 13 4 4 14 6 6 18 1 1 7 7 7 17 8 8 15 9 9 15 13 13 14 11 11 19 12 12 19 10 10 21 16 16 17 2 2 21 18 18 20 2 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 5 6 6 8 9 9 7 22 22 3 10 10 11 12 12 13 23 23 14 24 24 18 25 25 7 16 16 17 26 26 15 27 27 15 28 28 14 29 29 19 30 30 19 31 31 21 32 32 17 33 33 21 34 34 20 35 35 117.9643 121.6677 114.4192 123.9094 120.2647 119.7056 120.0295 125.5439 120.0672 114.3759 117.032 122.5435 120.4177 120.0729 121.9661 117.9465 119.7978 120.0752 120.127 119.815 119.6573 120.5263 118.5592 120.2925 121.1454 119.2704 118.5984 122.1309 120.5262 119.4942 119.9795 120.1936 119.8296 119.9767 120.1911 119.8178 119.9911 119.9725 120.0293 119.9982 118.9069 120.395 120.6981 120.4254 119.7248 119.8496 119.5134 120.2303 120.2562 120.0618 119.803 120.1351 122.8661 115.7123 121.4216 118.5478 120.8997 120.5521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 20 20 6 6 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 22 22 2 2 3 3 5 5 12 12 5 5 11 11 4 4 23 23 4 4 24 24 6 6 25 25 1 1 7 7 7 7 26 26 8 8 27 27 9 9 28 28 11 11 30 30 12 12 31 31 10 10 32 32 2 2 34 34 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 6 6 20 20 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 3 10 21 34 8 9 8 9 7 22 7 22 2 10 2 10 13 23 13 23 14 24 14 24 11 12 11 12 18 25 18 25 1 16 1 16 17 26 17 26 15 27 15 27 15 28 15 28 21 32 21 32 19 30 19 30 19 31 19 31 14 29 14 29 13 29 13 29 17 33 17 33 16 33 16 33 20 35 20 35 18 35 18 35 -179.8442 -0.7869 0.205 -179.8063 -60.8665 118.9509 119.8081 -60.3745 -179.1246 -0.5179 0.1353 178.742 99.2966 -79.7818 -80.0116 100.91 179.9204 -0.1137 0.1037 -179.9304 -179.7215 -0.157 0.0963 179.6608 129.2708 -52.1444 -49.4054 129.1794 0.7634 -178.617 179.7896 0.4092 -1.0083 179.1821 -179.6493 0.5412 -178.8336 1.1906 -0.2199 179.8043 -0.1737 179.9319 179.8604 -0.034 -0.2271 179.7162 -179.7878 0.1556 -0.1435 179.9854 179.2314 -0.6396 179.6998 -0.3833 -0.4894 179.4274 -0.14 -179.9819 179.8356 -0.0062 0.0436 -179.8805 179.9379 0.0138 0.1578 -179.9181 -179.7854 0.1387 0.1109 -179.9499 -179.8057 0.1336 0.1973 -179.7417 -179.961 0.1 -0.3964 179.8232 179.4746 -0.3058 0.3808 -179.838 -179.6072 0.174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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= 12561 NPrTT= 64028 LenC2= 11152 LenP2D= 35770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.08D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00836 0.01242 0.01648 0.01722 0.01845 0.01982 0.02035 0.02050 0.02059 0.02071 0.02078 0.02089 0.02092 0.02092 0.02096 0.02103 0.02106 0.02107 0.02110 0.02113 0.02115 0.02119 0.02121 0.02124 0.02130 0.02134 0.02167 0.02200 0.02393 0.02959 0.03526 0.15576 0.15918 0.15983 0.15994 0.15999 0.15999 0.15999 0.16001 0.16004 0.16005 0.16010 0.16029 0.16047 0.16314 0.19153 0.21803 0.22002 0.22009 0.22042 0.22216 0.22634 0.22896 0.23603 0.23877 0.24581 0.24845 0.25136 0.25151 0.26453 0.27329 0.32791 0.33963 0.34064 0.34101 0.34630 0.34822 0.34831 0.34906 0.34919 0.34939 0.34955 0.34994 0.35017 0.35115 0.35200 0.35449 0.37648 0.39415 0.41098 0.41518 0.41639 0.42005 0.43511 0.43874 0.44562 0.45317 0.45366 0.45603 0.45832 0.45880 0.46018 0.46193 0.46399 0.49025 0.51721 0.52240 0.59859 RFO step: Lambda=-2.48698762D-07. 1 2 3 0.00227514 0.00000186 0.00000000 0.00000107 0.00000014 0.00000014 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 R37 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 D77 D78 D79 D80 D81 D82 D83 D84 3.46460 2.59911 2.57399 2.82339 2.60353 2.83210 2.69235 2.69141 2.78249 2.07500 2.68917 2.68751 2.69861 2.66552 2.07096 2.66587 2.07037 2.66704 2.06828 2.65826 2.65867 2.06760 2.67336 2.07088 2.67321 2.07081 2.07050 2.66918 2.06690 2.67491 2.06959 2.67194 2.06976 2.06945 2.67416 2.07211 2.06862 2.06038 2.08716 2.04770 2.14773 2.11097 2.11221 2.05992 2.25266 2.03454 1.99595 2.04921 2.12401 2.10982 2.11667 2.14030 2.02304 2.11211 2.08168 2.08908 2.11113 2.08434 2.08738 2.08481 2.08797 2.11035 2.08811 2.04273 2.15225 2.12785 2.06503 2.09008 2.09921 2.08931 2.09459 2.10028 2.08868 2.09420 2.08357 2.09966 2.09994 2.07752 2.09428 2.11139 2.09770 2.09013 2.09533 2.07565 2.10049 2.10704 2.08773 2.08882 2.10660 2.15953 2.01711 2.10654 2.06172 2.12025 2.10118 3.14079 -0.01883 0.00049 3.13723 -0.60216 2.52563 2.57516 -0.58024 2.97890 -0.15407 -0.20056 2.94965 2.30469 -0.81903 -0.79983 2.35963 3.10932 -0.05938 -0.01887 3.09561 -3.11026 0.00376 0.01793 3.13194 2.64443 -0.58631 -0.50563 2.54682 0.02558 -3.12622 -3.13466 -0.00327 -0.07253 3.08427 -3.13067 0.02613 -3.07776 0.04125 -0.02086 3.09815 0.00910 3.13667 -3.10527 0.02230 -0.00721 3.12647 -3.12118 0.01250 -0.01350 3.12805 3.13843 -0.00320 -3.14057 0.00060 -0.01382 3.12735 0.00381 3.13642 -3.11488 0.01772 0.00214 3.13738 -3.12539 0.00985 -0.00308 -3.13832 -3.13674 0.01121 -0.00488 -3.13824 3.13714 0.00378 0.00966 -3.14024 -3.12292 0.01036 -0.00374 -3.13713 3.13789 0.00450 0.01078 -3.13892 -3.12572 0.00777 0.00011 -0.00001 -0.00001 -0.00009 -0.00014 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00006 0.00008 -0.00014 -0.00003 0.00004 -0.00001 -0.00010 0.00009 0.00000 -0.00005 -0.00001 0.00006 0.00005 -0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00055 -0.00005 0.00003 0.00019 -0.00008 -0.00002 0.00000 0.00004 0.00009 -0.00003 -0.00002 -0.00012 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 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0.00020 0.00012 0.00029 -0.00011 0.00000 -0.00030 -0.00019 0.00017 0.00013 0.00006 0.00003 0.00012 0.00021 -0.00004 0.00005 -0.00003 -0.00006 0.00002 -0.00001 -0.00003 0.00000 -0.00021 -0.00018 -0.00004 0.00014 -0.00015 0.00002 0.00001 -0.00016 0.00004 -0.00013 0.00007 -0.00008 0.00010 -0.00006 -0.00007 0.00009 -0.00009 0.00006 0.00024 0.00033 0.00015 0.00024 -0.00062 -0.00070 0.00043 0.00035 3.46533 2.59910 2.57398 2.82332 2.60327 2.83212 2.69226 2.69140 2.78263 2.07500 2.68915 2.68728 2.69867 2.66553 2.07097 2.66590 2.07037 2.66706 2.06826 2.65819 2.65869 2.06767 2.67337 2.07088 2.67321 2.07080 2.07048 2.66926 2.06686 2.67489 2.06960 2.67191 2.06977 2.06946 2.67415 2.07210 2.06862 2.06046 2.08742 2.04798 2.14721 2.11093 2.11231 2.05985 2.25197 2.03518 1.99600 2.04905 2.12398 2.11001 2.11705 2.13998 2.02298 2.11216 2.08189 2.08882 2.11118 2.08444 2.08724 2.08478 2.08794 2.11042 2.08785 2.04270 2.15254 2.12775 2.06506 2.09017 2.09925 2.08926 2.09459 2.10031 2.08865 2.09420 2.08348 2.09972 2.09998 2.07728 2.09448 2.11142 2.09776 2.09014 2.09525 2.07570 2.10046 2.10702 2.08778 2.08883 2.10655 2.15948 2.01713 2.10656 2.06172 2.12027 2.10117 3.14043 -0.01902 0.00108 3.13682 -0.60167 2.52575 2.57527 -0.58049 2.97840 -0.15383 -0.20065 2.95031 2.30432 -0.81957 -0.80060 2.35869 3.10924 -0.05928 -0.01859 3.09608 -3.11021 0.00391 0.01761 3.13174 2.64245 -0.58821 -0.50833 2.54419 0.02543 -3.12621 -3.13463 -0.00309 -0.07253 3.08422 -3.13072 0.02602 -3.07774 0.04145 -0.02074 3.09845 0.00898 3.13668 -3.10558 0.02212 -0.00704 3.12661 -3.12112 0.01253 -0.01338 3.12826 3.13839 -0.00315 -3.14060 0.00054 -0.01380 3.12735 0.00378 3.13641 -3.11509 0.01754 0.00211 3.13752 -3.12554 0.00987 -0.00307 -3.13848 -3.13670 0.01108 -0.00481 -3.13833 3.13724 0.00372 0.00959 -3.14016 -3.12301 0.01043 -0.00350 -3.13681 3.13805 0.00474 0.01016 -3.13962 -3.12529 0.00812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000026 0.008655 0.002275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.721326e-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 R37 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 11 6 20 4 5 6 8 9 7 22 10 11 12 13 23 14 24 18 25 16 17 26 15 27 15 28 29 19 30 19 31 21 32 33 21 34 35 1.8334 1.3754 1.3621 1.4941 1.3777 1.4987 1.4247 1.4242 1.4724 1.098 1.423 1.4222 1.428 1.4105 1.0959 1.4107 1.0956 1.4113 1.0945 1.4067 1.4069 1.0941 1.4147 1.0959 1.4146 1.0958 1.0957 1.4125 1.0938 1.4155 1.0952 1.4139 1.0953 1.0951 1.4151 1.0965 1.0947 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 3 3 8 3 3 7 2 2 3 5 5 11 4 4 13 4 4 14 6 6 18 1 1 7 7 7 17 8 8 15 9 9 15 13 13 14 11 11 19 12 12 19 10 10 21 16 16 17 2 2 21 18 18 20 2 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 5 6 6 8 9 9 7 22 22 3 10 10 11 12 12 13 23 23 14 24 24 18 25 25 7 16 16 17 26 26 15 27 27 15 28 28 14 29 29 19 30 30 19 31 31 21 32 32 17 33 33 21 34 34 20 35 35 118.0511 119.5854 117.3247 123.0561 120.9498 121.021 118.0247 129.068 116.5706 114.3598 117.4111 121.6967 120.884 121.2765 122.6299 115.9114 121.0149 119.2712 119.6957 120.9591 119.424 119.5982 119.4509 119.6321 120.9144 119.6397 117.0401 123.3148 121.9169 118.3178 119.7527 120.2758 119.7084 120.0109 120.3371 119.6726 119.9887 119.3796 120.3018 120.3176 119.033 119.9932 120.9738 120.1892 119.7554 120.0533 118.9261 120.3494 120.7245 119.6183 119.6808 120.6991 123.7322 115.5716 120.6956 118.128 121.4814 120.3889 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 20 20 6 6 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 22 22 2 2 3 3 5 5 12 12 5 5 11 11 4 4 23 23 4 4 24 24 6 6 25 25 1 1 7 7 7 7 26 26 8 8 27 27 9 9 28 28 11 11 30 30 12 12 31 31 10 10 32 32 2 2 34 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 6 6 20 20 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 3 10 21 34 8 9 8 9 7 22 7 22 2 10 2 10 13 23 13 23 14 24 14 24 11 12 11 12 18 25 18 25 1 16 1 16 17 26 17 26 15 27 15 27 15 28 15 28 21 32 21 32 19 30 19 30 19 31 19 31 14 29 14 29 13 29 13 29 17 33 17 33 16 33 16 33 20 35 20 35 18 35 18 179.9542 -1.0788 0.0282 179.7501 -34.5013 144.708 147.5457 -33.245 170.6787 -8.8274 -11.4912 169.0028 132.0489 -46.9269 -45.8272 135.197 178.1509 -3.4021 -1.0814 177.3655 -178.2047 0.2154 1.0271 179.4472 151.5146 -33.5929 -28.9704 145.9222 1.4657 -179.119 -179.6028 -0.1876 -4.1556 176.7157 -179.3743 1.497 -176.3427 2.3634 -1.1951 177.511 0.5213 179.7182 -177.9191 1.2778 -0.4134 179.1338 -178.8307 0.7164 -0.7734 179.2242 179.819 -0.1834 -179.9414 0.0344 -0.7916 179.1842 0.2184 179.7034 -178.4695 1.0154 0.1228 179.7588 -179.0717 0.5644 -0.1762 -179.8122 -179.7219 0.6421 -0.2795 -179.8081 179.745 0.2164 0.5536 -179.9228 -178.9299 0.5938 -0.2143 -179.7446 179.7881 0.2579 0.6178 -179.8466 -179.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.66299999999984 AuxInfo=1/0/N:15,13,14,17,19,18,21,8,9,12,16,10,20,5,4,7,3,11,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s6;s1s7;s7;s8;s9;s13s14;s11;s12;s10;s16s17;s2;s18s20;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.903692 0.000000 4.058934 2.430904 0.000000 4.916357 3.349513 1.482653 0.000000 2.994534 3.224318 1.341950 2.467426 0.000000 4.927990 1.361342 1.488143 2.497423 2.498718 0.000000 2.706231 3.476826 2.500158 3.857964 1.469007 3.026392 0.000000 5.644677 4.636764 2.502787 1.403113 3.130903 3.578477 4.537883 0.000000 5.453910 3.458451 2.496336 1.403795 3.528460 3.081077 4.833533 2.431215 0.000000 6.120539 2.430700 2.515792 3.262603 3.455461 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5.702402 3.916679 2.171916 3.439932 7.518250 7.036727 3.797248 7.848819 4.136742 4.344620 4.403803 4.346409 0.000000 7.044801 3.423456 2.753899 2.863479 3.947170 2.182454 4.735176 3.747097 3.049551 1.094487 6.140170 4.543089 4.581342 4.029744 4.707481 7.133507 5.793018 2.185625 6.983588 3.857612 3.435074 4.690389 4.162555 3.027851 0.000000 4.991551 2.918557 2.927253 4.266290 2.755320 2.646894 2.172272 4.931885 5.275358 3.185460 3.409294 1.094128 6.299749 6.571785 7.017266 3.914923 2.168943 3.832757 3.436187 3.569716 4.005893 3.737589 4.608693 5.257795 3.637878 0.000000 6.822691 7.084149 4.711715 3.456186 5.043877 5.927377 6.390756 2.173157 3.917000 6.144185 7.158335 7.211530 1.095862 3.437677 2.180148 8.476244 8.516062 7.498466 9.088346 8.227058 8.463257 4.477885 2.496619 5.012507 5.452649 6.963205 0.000000 8.075512 5.901695 4.711677 3.455070 5.827626 5.043744 7.216178 3.915653 2.172910 4.977262 8.219203 7.863520 3.437545 1.095823 2.179804 9.562189 9.251942 5.842075 10.026314 6.595847 6.616579 5.853013 5.011141 2.494359 4.623865 7.400796 4.346469 0.000000 8.225201 7.369294 5.447318 3.953552 6.232579 6.289427 7.697189 3.443616 3.444373 6.292994 8.585587 8.477247 2.183100 2.183195 1.095659 9.969254 9.871185 7.434808 10.552948 8.309672 8.391954 5.892987 4.345162 4.344525 5.643173 8.091677 2.515633 2.515430 0.000000 2.870056 5.978558 5.945127 7.152758 4.693464 6.426303 3.469734 7.443841 8.281996 7.641457 2.171026 3.914703 8.734061 9.458911 9.667545 1.093757 3.443393 8.348368 2.186670 6.831439 7.985961 4.797752 6.835831 8.361694 8.173056 5.008509 9.140469 10.339447 10.677525 0.000000 5.722527 4.659236 5.262787 6.672828 4.712201 4.922621 3.463755 7.252837 7.698343 5.455881 3.889814 2.169843 8.646312 9.023104 9.451460 3.438085 1.095181 5.691144 2.180779 4.915354 5.435189 5.537094 6.758508 7.596386 6.009587 2.493469 9.216397 9.840927 10.528053 4.353249 0.000000 8.717316 3.935664 4.718420 5.146186 5.825246 3.445324 6.201027 6.221653 4.978147 2.180272 7.555025 5.597951 7.011176 5.934467 6.892496 8.273056 6.507884 1.095272 7.808229 3.430304 2.186606 6.766925 6.644097 4.446101 2.527055 4.621758 7.924191 6.175515 7.739441 9.331478 6.388071 0.000000 4.945948 5.955835 6.426638 7.829107 5.439457 6.448556 3.968814 8.274070 8.943030 7.358050 3.422611 3.442270 9.666254 10.244821 10.576497 2.173979 2.187619 7.754462 1.095107 6.423698 7.320408 5.946438 7.661739 8.896960 7.949411 4.344935 10.142507 11.105927 11.643931 2.517668 2.523087 8.598824 0.000000 6.596476 2.084950 4.541584 5.678376 4.988609 3.318755 4.754617 7.005507 5.751443 3.859561 5.528255 4.422222 8.138203 7.087286 8.181279 5.952354 4.926605 3.431065 5.674837 1.096515 2.188391 5.975961 7.279410 4.955520 4.952925 4.235233 9.129810 7.408454 9.195808 6.771268 5.114086 4.355370 6.340843 0.000000 8.539329 3.426528 5.386755 6.237083 6.226456 3.888818 6.212105 7.535231 6.088501 3.438474 7.311533 5.550279 8.513626 7.263846 8.402203 7.780770 6.131504 2.194095 7.244153 2.183585 1.094664 7.273309 7.907699 5.266996 4.361518 4.878237 9.509343 7.445648 9.331661 8.738235 5.974179 2.545189 7.883040 2.528614 0.000000 0.3551032 0.2162184 0.1492873 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= 239 239 239 239 239 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 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= 12561 NPrTT= 64028 LenC2= 11044 LenP2D= 35393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.72D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1245.73824447572 -1245.83466255615 -0.096418080425 -1245.99892652434 -0.164263968187 -1246.00976532074 -0.010838796403 -1246.03701623779 -0.027250917045 -1246.03833916273 -0.001322924949 -1246.03846348271 -0.000124319976 -1246.03849148511 -0.000028002404 -1246.03849590843 -0.000004423320 -1246.03848374242 0.000012166009 -1246.03848387586 -0.000000133439 -1246.03848402501 -0.000000149146 -1246.03848430475 -0.000000279736 -1246.03848432754 -0.000000022794 -1246.03848432839 -0.000000000847 -1246.03848432854 -0.000000000158 -1246.03848432858 -0.000000000039 -1246.03848432856 0.000000000027 -1246.03848433 18 1.241621585781e+03 -6.155540285909e+03 2.049759721648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77565973e-01 1.01161019e+00 9.83010627e-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 17 7 6 6 6 6 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 0.021136583 -0.028334176 -0.030771235 -0.001413010 -0.002493148 -0.007331823 0.012102276 0.009378581 0.001281024 -0.009252205 -0.001829277 0.002645646 -0.008573315 -0.017059457 0.004351760 -0.003851808 -0.001986323 -0.002235567 0.005881151 0.001578039 0.000656711 -0.000242019 -0.003838658 0.004693819 -0.002225762 0.006397562 -0.007185528 0.003580844 -0.003535680 0.000432199 -0.015544037 0.014659594 0.019361662 -0.000461872 0.005697666 0.004127598 0.005431673 -0.004627733 0.007863102 0.004345220 0.003325143 -0.008455164 0.010816158 -0.001148491 -0.000016262 -0.005423997 -0.003750969 -0.003488362 -0.004639106 0.007456944 0.007519141 0.000539156 0.007465005 0.009894454 -0.010245136 0.000250059 0.000263116 -0.001246334 0.000507996 -0.005543249 -0.003847383 0.005826842 -0.006207433 0.004268700 0.001339127 -0.002968474 -0.003449037 -0.001177411 0.003805797 -0.001809026 0.000950991 -0.001353811 0.001885236 -0.002296416 0.004245914 0.001510287 0.000431451 0.001886785 0.002744651 -0.001964778 0.003854449 0.002415227 0.001163207 -0.003923352 0.005253400 -0.000401755 -0.000074227 -0.000968225 -0.002077310 -0.002183812 -0.002183347 0.002414341 0.002922453 -0.000164790 0.002395830 0.003050433 -0.004348975 -0.000304071 -0.000118350 0.000017799 0.000466203 0.000357289 -0.002038977 0.005121074 -0.001356701 0.030771235 0.007067489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1246.05564124546 -1246.05570321664 -0.000061971183 -1246.05570270719 0.000000509446 -1246.05584430784 -0.000141600649 -1246.05584409863 0.000000209210 -1246.05584458802 -0.000000489384 -1246.05584474419 -0.000000156174 -1246.05584476332 -0.000000019130 -1246.05584476377 -0.000000000448 -1246.05584476386 -0.000000000095 -1246.05584476384 0.000000000021 -1246.05584476 11 1.240633137854e+03 -6.099257161619e+03 2.022167723357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V -100.697472 -14.001089 -9.962740 -9.953754 -9.941390 -9.931556 -9.929255 -9.923896 -9.922438 -9.922237 -9.921169 -9.916252 -9.914857 -9.912243 -9.910643 -9.910580 -9.909753 -9.909411 -9.909128 -9.907932 -9.907562 -9.176507 -7.002063 -6.988759 -6.988199 -0.870718 -0.807471 -0.784400 -0.755314 -0.742860 -0.737011 -0.702381 -0.687743 -0.676768 -0.667092 -0.646807 -0.594624 -0.576529 -0.564094 -0.549985 -0.544838 -0.531221 -0.504292 -0.477750 -0.464073 -0.451537 -0.440551 -0.426544 -0.426032 -0.411333 -0.402890 -0.399496 -0.391998 -0.382148 -0.379952 -0.376088 -0.365653 -0.357297 -0.351891 -0.346499 -0.331308 -0.329593 -0.320817 -0.311883 -0.304306 -0.299595 -0.285009 -0.276233 -0.265483 -0.262185 -0.245551 -0.236470 -0.228835 -0.219642 -0.203236 -0.190097 -0.089792 -0.065924 -0.056231 -0.040868 -0.038209 -0.028973 -0.010334 0.016995 0.074854 0.094534 0.096085 0.097354 0.103120 0.115249 0.122104 0.125136 0.129094 0.129941 0.133175 0.135809 0.141386 0.143837 0.147003 0.154928 0.173297 0.184125 0.188758 0.196205 0.198253 0.207037 0.212359 0.216974 0.225465 0.234410 0.236923 0.241302 0.251751 0.260082 0.269844 0.273573 0.284286 0.286356 0.291212 0.295982 0.299579 0.310416 0.318989 0.327683 0.331318 0.336659 0.341721 0.346932 0.349117 0.351688 0.360972 0.362966 0.364187 0.369708 0.371919 0.379233 0.382934 0.384563 0.386087 0.392874 0.396419 0.402461 0.406010 0.413684 0.421274 0.421902 0.423643 0.426111 0.439619 0.447809 0.453286 0.459230 0.467973 0.474860 0.495444 0.499041 0.506912 0.519320 0.525053 0.529356 0.549961 0.553119 0.567552 0.576728 0.581798 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-0.32283 0.28958 -0.21970 -0.55304 0.01600 -1.24121 -1.53976 0.43851 0.41901 0.47614 -1.96090 0.80015 -1.42316 -0.17302 -0.13214 0.23295 -2.97240 -0.42709 0.15926 0.19544 2.11422 -0.57597 0.28638 1.36750 0.00761 -0.01176 -0.01276 -0.02107 -0.04366 0.01312 -0.06999 -0.06443 0.03571 -0.01571 0.00284 -0.00588 0.05490 0.04547 0.07698 -0.02187 -0.00355 -0.00900 0.01475 0.04109 -0.01070 0.01199 -0.01740 0.03506 -0.00415 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97472 1.00996 1.08808 0.93018 1.79893 1.79280 1.79581 0.22755 0.22827 0.22823 0.87495 0.79456 0.83073 0.88722 0.78583 0.84966 1.15979 0.83021 0.88981 0.77524 0.89269 1.05689 0.96254 0.13541 0.10580 0.19424 1.17436 0.81381 0.75306 0.40058 0.90391 0.90476 0.78638 -0.10330 -0.17460 0.20692 1.17438 0.81383 0.75077 0.48515 0.90082 0.87068 0.82298 -0.09894 -0.04285 0.04629 1.17436 0.81387 0.74809 0.60165 0.90285 0.94730 0.76070 0.03295 0.15812 0.26605 1.17441 0.81378 0.75922 0.50419 0.81561 0.92021 0.82631 0.15833 0.00602 0.09997 1.17436 0.81384 0.75650 0.41353 0.91390 0.86293 0.82470 -0.13383 -0.18672 0.01575 1.17439 0.81398 0.75185 0.56059 0.92844 0.85719 0.82367 0.09294 0.19044 0.21080 1.17439 0.81397 0.75220 0.56494 0.91971 0.87473 0.81535 0.03374 0.20780 0.21992 1.17438 0.81398 0.75369 0.53674 0.84968 0.90829 0.85635 0.21252 -0.01334 0.21400 1.17450 0.81380 0.74278 0.73597 0.90995 0.81253 0.80348 0.08800 0.08286 0.16077 1.17439 0.81393 0.75503 0.56199 0.92209 0.86691 0.81638 0.06787 0.19320 0.19691 1.17441 0.81412 0.75434 0.53197 0.91717 0.87035 0.81713 -0.00131 0.16613 0.19120 1.17441 0.81412 0.75480 0.52700 0.92361 0.86647 0.81521 0.04990 0.12216 0.18654 1.17442 0.81415 0.75551 0.53695 0.93775 0.85582 0.80651 0.14304 0.07817 0.14349 1.17438 0.81406 0.75271 0.52711 0.89872 0.89086 0.82849 0.01426 0.16572 0.18215 1.17440 0.81414 0.75390 0.52231 0.91609 0.87198 0.82291 0.03373 0.13947 0.20191 1.17444 0.81414 0.75880 0.51673 0.82422 0.92599 0.84703 0.11278 0.08711 0.13366 1.17442 0.81415 0.75545 0.53765 0.93687 0.85857 0.80621 0.14802 0.05479 0.14692 1.17444 0.81414 0.77059 0.49923 0.84176 0.86702 0.87127 0.20119 0.14378 0.19808 1.17441 0.81417 0.75625 0.51472 0.83311 0.93153 0.84415 0.12030 0.12657 0.06252 0.51170 0.24260 0.51602 0.23578 0.51566 0.23249 0.51327 0.22182 0.51646 0.23252 0.51601 0.25700 0.51604 0.25707 0.51578 0.25379 0.51198 0.23431 0.51558 0.25460 0.51483 0.24542 0.51514 0.25161 0.51625 0.23971 0.51331 0.25472 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 Cl N C C C C 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 -0.065320 -0.002614 0.334110 0.276891 -0.405947 -0.078038 0.545046 -0.404294 -0.376763 -0.306292 -0.324639 -0.368714 -0.235512 -0.234214 -0.245812 -0.248458 -0.250834 -0.194894 -0.233040 -0.381482 -0.177714 0.245695 0.248198 0.251851 0.264912 0.251016 0.226988 0.226890 0.230432 0.253710 0.229825 0.239751 0.233257 0.244041 0.231971 0.00000 9.07591146e-02 1.24345565e+00 9.46179633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2307 3.1605 2.4049 3.9782 -109.3873 -117.1210 -131.0998 -2.1106 -0.8989 -2.5270 9.8154 2.0817 -11.8971 -2.1106 -0.8989 -2.5270 33.7968 167.6950 9.1977 9.9804 11.5845 7.8741 16.8896 44.8779 12.1015 -10.2432 -4852.9227 -3384.7845 -667.1933 -284.3052 -139.7018 -439.9444 -94.5011 -81.1800 -94.5783 -1445.8193 -1066.3829 -695.1302 -76.8598 41.3267 -150.1620 0 -1246.0558448 8.073E-9 4.007E-5 7.2974951,1.5476776,-8.8451727,-1.5691529,-0.6682794,-1.8787944 C01 [X(C19H14Cl1N1)] 0.0907591 1.2434557 0.9461796 @ 0.000049084 -0.000071785 -0.000061769 0.000026496 0.000014204 -0.000005447 0.000048871 -0.000135893 -0.000002666 -0.000068393 0.000035538 0.000009228 0.000115676 0.000136726 -0.000038046 -0.000020348 -0.000002413 0.000021910 0.000019129 -0.000066522 -0.000046035 -0.000037635 0.000056955 -0.000028471 -0.000025241 -0.000046653 0.000005068 -0.000011504 0.000015358 0.000025234 -0.000090312 0.000178166 0.000109398 -0.000011842 0.000000175 0.000022749 -0.000020076 -0.000000438 0.000011124 0.000007044 0.000000128 0.000003845 0.000039361 0.000007697 -0.000000699 0.000026415 -0.000072998 -0.000051555 0.000016347 -0.000018443 -0.000015462 -0.000024937 -0.000007976 -0.000024895 -0.000008064 0.000015500 0.000018516 -0.000061177 -0.000027482 0.000025686 0.000023574 0.000004721 0.000006397 -0.000027843 -0.000036989 0.000031551 0.000019726 -0.000030052 0.000002152 0.000019397 0.000008923 -0.000008880 -0.000002450 -0.000004960 -0.000011725 0.000004649 0.000024152 0.000001734 -0.000003874 -0.000001186 0.000002828 -0.000007921 0.000007443 0.000002323 -0.000008468 -0.000001765 -0.000002133 -0.000001775 0.000010807 0.000007067 -0.000005925 -0.000002382 -0.000000362 -0.000003013 0.000002323 0.000002343 0.000001002 0.000006214 0.000000390 0.000019203 0.000001657 -0.000010394 0.000004824 0.000001251 -0.000001002 277.66299999999984 AuxInfo=1/0/N:15,13,14,17,19,18,21,8,9,12,16,10,20,5,4,7,3,11,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s6;s1s7;s7;s8;s9;s13s14;s11;s12;s10;s16s17;s2;s18s20;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000246887 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.66299999999984 0 1 AuxInfo=1/0/N:15,13,14,17,19,18,21,8,9,12,16,10,20,5,4,7,3,11,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s6;s1s7;s7;s8;s9;s13s14;s11;s12;s10;s16s17;s2;s18s20;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2336.inp" -scrdir="/scratch/" chk=000246887-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 000246887 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 35 14 12 12 12 12 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 34.9688527 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 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 3 2 0 0 0 0 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 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| 0.000222 0.000052 0.030155 0.009146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.805872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.4004470802 246 572 246 76 76 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 0 277.66299999999984 AuxInfo=1/0/N:15,13,14,17,19,18,21,8,9,12,16,10,20,5,4,7,3,11,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s6;s1s7;s7;s8;s9;s13s14;s11;s12;s10;s16s17;s2;s18s20;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.198648 0.000000 4.366190 2.456756 0.000000 5.163535 3.655552 1.494076 0.000000 3.113090 3.028710 1.377726 2.482532 0.000000 5.338464 1.375391 1.498682 2.556167 2.529167 0.000000 2.821849 3.176251 2.573560 3.897249 1.472432 3.134423 0.000000 5.308337 4.939803 2.540001 1.424732 2.994367 3.808813 4.397842 0.000000 6.223844 3.971664 2.540463 1.424234 3.710840 3.007875 5.066351 2.442357 0.000000 6.676586 2.444078 2.541757 3.088081 3.702733 1.423044 4.303591 4.227596 3.246760 0.000000 1.833388 4.231968 3.793133 4.985062 2.522887 4.434229 1.422172 5.336267 6.138487 5.681411 0.000000 4.123356 3.173550 3.181845 4.596727 2.544594 3.186565 1.428042 5.187088 5.693941 4.043450 2.415952 0.000000 6.422496 6.123282 3.837374 2.467879 4.370526 4.978047 5.790890 1.410530 2.821215 5.206331 6.661081 6.594951 0.000000 7.198108 5.372562 3.837339 2.466929 4.889293 4.395096 6.313606 2.819852 1.410721 4.446028 7.319742 7.000462 2.442536 0.000000 7.291307 6.311022 4.351690 2.857892 5.162990 5.222448 6.626113 2.450099 2.450946 5.304528 7.552489 7.394046 1.414682 1.414600 0.000000 2.772184 5.053024 5.030146 6.309955 3.830972 5.438242 2.489763 6.671394 7.453398 6.604289 1.406692 2.821095 8.013838 8.675907 8.930055 0.000000 4.627458 4.190437 4.574193 5.998558 3.836084 4.460941 2.478526 6.544949 7.083432 5.238738 2.794732 1.406906 7.952942 8.401585 8.790704 2.444372 0.000000 7.699207 2.840403 3.828349 4.443838 4.894366 2.447835 5.240867 5.626254 4.380168 1.411337 6.563977 4.724662 6.545608 5.510622 6.503743 7.307937 5.687942 0.000000 4.096913 5.031830 5.346129 6.739461 4.344513 5.446519 2.873719 7.193890 7.863926 6.414452 2.429486 2.446608 8.587937 9.156621 9.484605 1.412470 1.415501 6.924421 0.000000 6.415108 1.362100 3.706130 4.791657 4.346707 2.347126 4.313209 6.117829 4.881459 2.763738 5.317148 3.964239 7.236356 6.225873 7.290183 5.912625 4.713968 2.426579 5.644374 0.000000 7.590975 2.449198 4.293348 5.165009 5.164400 2.794957 5.250491 6.459919 5.103303 2.433406 6.411551 4.694433 7.473029 6.336553 7.427648 7.003136 5.451181 1.413928 6.576105 1.415102 0.000000 2.698073 4.023142 2.111203 2.631517 1.098040 3.490070 2.169674 2.688923 3.904164 4.603311 2.728697 3.421214 3.951872 4.861120 4.887850 4.107856 4.594071 5.871200 4.874366 5.369912 6.201647 0.000000 4.854170 5.197194 2.749066 2.181219 2.744788 4.113423 3.969120 1.095905 3.436762 4.617668 4.815868 4.757367 2.173055 3.915331 3.440142 6.085986 6.031607 6.025563 6.610223 6.420191 6.823391 2.294771 0.000000 6.481590 3.417759 2.751835 2.182177 4.002840 2.700869 5.192077 3.437931 1.095592 2.916384 6.276958 5.702401 3.916679 2.171916 3.439931 7.518250 7.036727 3.797248 7.848819 4.136742 4.344620 4.403803 4.346409 0.000000 7.044801 3.423455 2.753899 2.863480 3.947171 2.182454 4.735176 3.747098 3.049551 1.094487 6.140171 4.543090 4.581343 4.029744 4.707481 7.133508 5.793018 2.185626 6.983588 3.857612 3.435073 4.690390 4.162555 3.027850 0.000000 4.991552 2.918557 2.927253 4.266290 2.755322 2.646894 2.172272 4.931886 5.275358 3.185460 3.409295 1.094128 6.299750 6.571786 7.017267 3.914923 2.168943 3.832757 3.436186 3.569716 4.005892 3.737589 4.608694 5.257796 3.637879 0.000000 6.822691 7.084148 4.711715 3.456186 5.043877 5.927377 6.390756 2.173157 3.917000 6.144185 7.158335 7.211529 1.095861 3.437676 2.180148 8.476244 8.516062 7.498467 9.088346 8.227058 8.463256 4.477885 2.496619 5.012507 5.452649 6.963206 0.000000 8.075513 5.901695 4.711677 3.455070 5.827626 5.043743 7.216177 3.915653 2.172910 4.977262 8.219204 7.863520 3.437545 1.095823 2.179804 9.562189 9.251942 5.842075 10.026314 6.595847 6.616579 5.853013 5.011140 2.494358 4.623865 7.400796 4.346469 0.000000 8.225202 7.369294 5.447319 3.953552 6.232579 6.289427 7.697190 3.443616 3.444374 6.292995 8.585588 8.477247 2.183100 2.183195 1.095660 9.969255 9.871186 7.434809 10.552948 8.309673 8.391954 5.892987 4.345162 4.344525 5.643174 8.091678 2.515634 2.515430 0.000000 2.870055 5.978559 5.945127 7.152758 4.693464 6.426303 3.469734 7.443841 8.281995 7.641457 2.171025 3.914704 8.734061 9.458911 9.667544 1.093757 3.443393 8.348369 2.186671 6.831439 7.985962 4.797751 6.835831 8.361694 8.173057 5.008510 9.140469 10.339447 10.677525 0.000000 5.722528 4.659236 5.262787 6.672828 4.712201 4.922621 3.463755 7.252837 7.698342 5.455880 3.889814 2.169843 8.646312 9.023104 9.451460 3.438085 1.095181 5.691144 2.180778 4.915354 5.435189 5.537093 6.758508 7.596386 6.009587 2.493469 9.216396 9.840926 10.528053 4.353249 0.000000 8.717316 3.935664 4.718419 5.146186 5.825247 3.445323 6.201027 6.221653 4.978147 2.180272 7.555026 5.597951 7.011177 5.934468 6.892496 8.273056 6.507884 1.095272 7.808228 3.430303 2.186606 6.766926 6.644097 4.446101 2.527055 4.621758 7.924191 6.175516 7.739441 9.331478 6.388070 0.000000 4.945948 5.955835 6.426638 7.829107 5.439457 6.448556 3.968814 8.274071 8.943030 7.358050 3.422611 3.442270 9.666255 10.244821 10.576497 2.173980 2.187619 7.754462 1.095107 6.423699 7.320408 5.946438 7.661739 8.896960 7.949411 4.344935 10.142507 11.105928 11.643932 2.517669 2.523087 8.598824 0.000000 6.596476 2.084951 4.541584 5.678376 4.988610 3.318755 4.754617 7.005507 5.751443 3.859562 5.528256 4.422221 8.138204 7.087286 8.181279 5.952354 4.926605 3.431065 5.674837 1.096516 2.188392 5.975962 7.279410 4.955520 4.952925 4.235233 9.129810 7.408454 9.195809 6.771268 5.114086 4.355370 6.340843 0.000000 8.539330 3.426529 5.386755 6.237083 6.226456 3.888818 6.212104 7.535231 6.088501 3.438475 7.311533 5.550279 8.513627 7.263846 8.402204 7.780770 6.131504 2.194095 7.244153 2.183585 1.094665 7.273309 7.907699 5.266996 4.361517 4.878237 9.509343 7.445648 9.331661 8.738235 5.974179 2.545189 7.883040 2.528614 0.000000 C19H14ClN 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 0 277.66299999999984 AuxInfo=1/0/N:15,13,14,17,19,18,21,8,9,12,16,10,20,5,4,7,3,11,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s6;s1s7;s7;s8;s9;s13s14;s11;s12;s10;s16s17;s2;s18s20;s5;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551031 0.2162184 0.1492873 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= 12561 NPrTT= 64028 LenC2= 11044 LenP2D= 35393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.72D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1245.78357940886 -1245.86434765440 -0.080768245533 -1246.01276676540 -0.148419111000 -1246.02888051931 -0.016113753910 -1246.05373715304 -0.024856633736 -1246.05541809479 -0.001680941749 -1246.05557055843 -0.000152463634 -1246.05559849425 -0.000027935825 -1246.05560301108 -0.000004516829 -1246.05580961504 -0.000206603964 -1246.05580961308 0.000000001964 -1246.05580978690 -0.000000173815 -1246.05581008252 -0.000000295629 -1246.05581010100 -0.000000018475 -1246.05581010290 -0.000000001899 -1246.05581010298 -0.000000000078 -1246.05581010299 -0.000000000017 -1246.05581010303 -0.000000000035 -1246.05581010 18 1.240633302732e+03 -6.099257426132e+03 2.022167866217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062749. 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= 30381 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= 1.29D-14 1.00D-09 XBig12= 9.64D+02 2.27D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.44D+02 2.54D+00. 105 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.29D-01 7.38D-02. 105 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.15D-04 1.56D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 8.84D-08 2.38D-05. 17 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 8.76D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.46D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.775 12.505 246.199 -0.843 -0.587 137.800 624.820 5.824 478.980 7.663 -6.174 270.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3314.600S 2018-01-29T07:51:25.000+01:00 -100.69748 -14.00108 -9.96274 -9.95375 -9.94138 -9.93155 -9.92926 -9.92389 -9.92243 -9.92223 -9.92116 -9.91626 -9.91486 -9.91225 -9.91064 -9.91058 -9.90974 -9.90941 -9.90912 -9.90793 -9.90756 -9.17651 -7.00207 -6.98876 -6.98820 -0.87072 -0.80747 -0.78439 -0.75532 -0.74286 -0.73701 -0.70238 -0.68774 -0.67677 -0.66709 -0.64681 -0.59462 -0.57653 -0.56409 -0.54999 -0.54484 -0.53122 -0.50429 -0.47775 -0.46407 -0.45154 -0.44055 -0.42654 -0.42603 -0.41133 -0.40289 -0.39950 -0.39200 -0.38215 -0.37995 -0.37609 -0.36565 -0.35729 -0.35189 -0.34650 -0.33130 -0.32959 -0.32082 -0.31188 -0.30430 -0.29959 -0.28501 -0.27623 -0.26548 -0.26218 -0.24555 -0.23647 -0.22884 -0.21964 -0.20323 -0.19009 -0.08979 -0.06592 -0.05623 -0.04087 -0.03821 -0.02897 -0.01034 0.01700 0.07486 0.09455 0.09610 0.09736 0.10313 0.11524 0.12210 0.12514 0.12909 0.12995 0.13318 0.13581 0.14139 0.14384 0.14701 0.15493 0.17330 0.18412 0.18877 0.19621 0.19827 0.20703 0.21235 0.21698 0.22547 0.23440 0.23691 0.24131 0.25174 0.26009 0.26985 0.27360 0.28432 0.28634 0.29121 0.29601 0.29960 0.31042 0.31897 0.32769 0.33133 0.33665 0.34173 0.34693 0.34914 0.35170 0.36096 0.36298 0.36422 0.36971 0.37194 0.37925 0.38294 0.38456 0.38608 0.39286 0.39647 0.40247 0.40602 0.41367 0.42128 0.42192 0.42365 0.42613 0.43965 0.44781 0.45330 0.45923 0.46798 0.47488 0.49545 0.49908 0.50698 0.51929 0.52505 0.52936 0.54995 0.55318 0.56756 0.57674 0.58181 0.59430 0.59951 0.60908 0.61661 0.62080 0.62521 0.64716 0.64810 0.65092 0.66494 0.68871 0.69914 0.70721 0.71735 0.72836 0.74149 0.76026 0.76587 0.78688 0.82643 0.85584 0.87595 0.88413 0.88893 0.90907 0.91720 0.92616 0.94161 0.94321 0.96244 0.97688 0.99168 1.00069 1.02311 1.04194 1.05109 1.05952 1.08845 1.10711 1.12409 1.13267 1.15605 1.16304 1.17742 1.19629 1.21637 1.23774 1.27114 1.28802 1.32267 1.34067 1.39584 1.45021 1.47485 1.49709 1.53012 5.88929 5.91858 5.93986 8.85430 22.26441 22.39138 22.41393 22.50323 22.51731 22.54013 22.55518 22.57172 22.60003 22.61517 22.63784 22.65218 22.66676 22.68047 22.70324 22.73211 22.76400 22.77727 22.78411 31.55745 217.76160 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 Cl N C C C C 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 -0.065339 -0.002683 0.334280 0.276965 -0.405997 -0.078043 0.544871 -0.404316 -0.376868 -0.306185 -0.324563 -0.368629 -0.235532 -0.234177 -0.245788 -0.248481 -0.250869 -0.194934 -0.233008 -0.381401 -0.177727 0.245682 0.248182 0.251864 0.264844 0.251005 0.226996 0.226878 0.230414 0.253723 0.229846 0.239767 0.233242 0.244014 0.231965 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 21 Cl N C C C C C C C C C C C C C C C C C C C -0.065339 -0.002683 0.334280 0.276965 -0.160314 -0.078043 0.544871 -0.156134 -0.125004 -0.041341 -0.324563 -0.117624 -0.008536 -0.007299 -0.015375 0.005242 -0.021023 0.044833 0.000235 -0.137388 0.054238 0.00000 -5.23300027e-01 1.20128801e+00 -8.56082763e-01 3.26774640e+02 1.25045348e+01 2.46198617e+02 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