Gaussian 09 GINC-KIMIK2121 CBGUSER 000145792 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,17,16,15,14,12,10,11,9,13,7,6,5,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s4;s4;s6s9;s5;s5;s8s11;s7s12;s6;s7;s15s16;s1;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18941.inp" -scrdir="/scratch/" chk=000145792.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145792 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 14 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 1 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 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 2 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 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 8 18 19 3 4 5 6 7 8 9 11 12 10 15 14 16 13 10 20 21 13 22 14 23 24 25 17 26 17 27 28 29 30 31 32 33 34 1.4164 1.4462 1.4464 1.417 1.4144 1.4144 1.4144 1.4144 1.4026 1.4014 1.4026 1.4013 1.4013 1.4024 1.4014 1.4025 1.3939 1.3963 1.0873 1.0882 1.3938 1.0879 1.3963 1.0882 1.0875 1.0882 1.3938 1.088 1.3939 1.088 1.0863 1.0956 1.0952 1.0948 1.0955 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 8 8 18 3 3 4 2 2 6 2 2 8 2 2 11 3 3 10 3 3 14 1 1 4 4 4 10 6 6 9 5 5 13 5 5 14 8 8 11 7 7 12 6 6 17 7 7 17 15 15 16 1 1 1 29 29 30 1 1 1 32 32 33 1 1 1 2 2 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 18 18 18 19 19 19 19 19 19 18 19 19 4 5 5 6 7 7 8 9 9 11 12 12 10 15 15 14 16 16 4 13 13 10 20 20 9 21 21 13 22 22 14 23 23 11 24 24 12 25 25 17 26 26 17 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 120.2185 120.2083 119.5701 119.9832 119.9892 120.0276 119.9892 119.9832 120.0276 119.3041 119.2251 121.4708 119.3024 119.2286 121.469 119.2286 119.3003 121.4711 119.2251 119.3024 121.4725 121.6401 117.7832 120.5767 120.7873 121.8473 117.3653 120.7866 120.5148 118.6986 120.5799 120.5908 118.8293 120.7866 120.5358 118.6776 120.2093 120.6641 119.1266 120.7873 120.5243 118.6884 120.5877 120.5985 118.8138 120.5825 120.6 118.8175 120.1995 119.9036 119.8969 110.8452 111.7871 110.7165 107.1898 108.3156 107.8296 111.2537 111.7633 110.2249 107.2058 108.2833 107.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 18 18 19 19 8 8 8 19 19 19 8 8 8 18 18 18 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 9 9 2 2 8 8 2 2 12 12 2 2 11 11 3 3 15 15 3 3 10 10 3 3 16 16 3 3 14 14 1 1 4 4 4 4 20 20 5 5 22 22 5 5 23 23 6 6 26 26 7 7 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 4 13 4 13 29 30 31 29 30 31 32 33 34 32 33 34 6 7 6 7 8 9 8 9 11 12 11 12 10 15 10 15 14 16 14 16 1 13 1 13 10 20 10 20 13 22 13 22 14 23 14 23 9 21 9 21 17 26 17 26 12 25 12 25 17 27 17 27 11 24 11 24 6 21 6 21 8 24 8 24 7 25 7 25 16 28 16 28 15 28 15 28 -90.0156 90.0027 89.3381 -90.6436 -49.1532 -168.6754 71.0793 131.4891 11.9669 -108.2784 -43.9774 -163.7813 76.1568 135.3804 15.5765 -104.4853 0.0 -179.9953 179.9953 0.0 -179.9952 -0.0049 0.0095 179.9998 -179.9996 0.0043 -0.0043 179.9995 0.005 179.9996 -179.9996 -0.005 -0.0044 -179.9955 -179.9997 0.0092 -179.9912 -0.0099 0.0187 179.9999 0.0047 179.8837 179.9948 -0.1261 -0.0006 179.9976 179.9955 -0.0063 -0.0041 179.9964 179.9998 0.0003 -0.0053 -179.9642 -179.9998 0.0413 0.0004 179.9948 179.9949 -0.0108 0.0046 -179.9977 179.9955 -0.0068 -0.0089 179.9988 -179.9997 0.0079 179.9871 -0.0031 0.0052 -179.985 0.0004 179.96 -179.8839 0.0758 0.0002 179.9905 -179.9981 -0.0077 -0.0004 -179.9981 179.9992 0.0015 -0.0001 179.9978 -179.9945 0.0034 0.0044 -179.9935 179.9968 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9544 LenP2D= 31877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.75D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00441 0.01167 0.01431 0.01907 0.01930 0.01973 0.01999 0.02002 0.02017 0.02039 0.02053 0.02066 0.02086 0.02093 0.02096 0.02106 0.02109 0.02112 0.02116 0.02120 0.02128 0.02142 0.02144 0.02170 0.02342 0.03529 0.07213 0.07462 0.07541 0.07746 0.11806 0.15781 0.15871 0.15996 0.15999 0.16000 0.16000 0.16002 0.16010 0.16046 0.16122 0.16252 0.16375 0.17226 0.18114 0.22112 0.22330 0.22418 0.22659 0.22785 0.23362 0.23952 0.24259 0.24662 0.24860 0.24949 0.26579 0.32461 0.33856 0.34175 0.34253 0.34307 0.34489 0.34670 0.34889 0.34999 0.35023 0.35025 0.35048 0.35058 0.35147 0.35238 0.35498 0.35873 0.37280 0.37857 0.39044 0.39902 0.41090 0.41486 0.41850 0.43092 0.43386 0.43979 0.44260 0.44545 0.44816 0.45225 0.45499 0.45641 0.45742 0.46108 0.46533 0.49198 0.50819 RFO step: Lambda=-3.42061729D-08. 1 2 0.00036905 0.00000024 0.00000113 0.00000113 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 A59 A60 A61 A62 A63 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 D85 D86 D87 D88 D89 D90 D91 D92 2.68385 2.77751 2.79679 2.72284 2.72759 2.72831 2.72721 2.73108 2.72571 2.73404 2.68298 2.73000 2.73078 2.68795 2.73517 2.68707 2.69221 2.61615 2.06696 2.07210 2.65510 2.07240 2.61489 2.07240 2.06799 2.07170 2.66530 2.07179 2.66724 2.07187 2.07055 2.10791 2.08875 2.08357 2.07761 2.09216 2.10396 2.07555 2.08951 1.97242 2.09768 2.08284 2.10240 2.09876 2.09822 2.08617 2.08430 2.06114 2.13695 2.06768 2.08283 2.13266 2.06527 2.08477 2.13267 2.07576 2.07992 2.12748 2.10546 2.10652 2.07094 2.12280 2.06780 2.09137 2.11710 2.06741 2.09841 2.11574 2.07995 2.08697 2.11616 2.06484 2.10218 2.12022 2.08519 2.07686 2.10981 2.06775 2.10559 2.10423 2.08073 2.09822 2.10827 2.07868 2.09623 2.10282 2.09059 2.08975 1.97932 1.89786 1.92535 1.87634 1.89622 1.88606 1.93107 1.93589 1.93359 1.89602 1.88036 1.88520 -2.73805 0.37840 0.99585 -2.17089 -1.37522 2.82166 0.75622 1.21160 -0.87471 -2.94015 -0.37430 -2.47973 1.70998 -2.95623 1.22152 -0.87196 0.02557 -3.12482 -3.09110 0.04169 3.10210 -0.08138 -0.06469 3.03500 3.09991 -0.03552 -0.01669 3.13106 0.04123 -3.13277 -3.09163 0.01756 -0.01881 3.12972 3.11404 -0.02061 -3.05740 0.10884 0.12798 -2.98896 0.07244 -3.01595 -3.11240 0.08240 0.05389 -3.12252 -3.09405 0.01273 0.00635 -3.13300 -3.12885 0.01498 -0.05182 3.06486 3.12312 -0.04339 -0.00267 -3.13974 3.10521 -0.03185 -0.01083 3.14018 3.12362 -0.00855 0.00892 -3.13765 -3.12552 0.01109 3.09220 -0.00293 -0.07405 3.11400 -0.00562 -3.12186 3.08206 -0.03418 -0.00835 3.08700 -3.11498 -0.01963 0.01706 -3.13415 -3.12682 0.00515 -0.00928 3.13939 3.12774 -0.00677 0.00609 3.14061 -3.13047 0.00405 -0.00004 -0.00003 -0.00007 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00012 -0.00008 -0.00016 -0.00011 0.00004 0.00008 0.00006 0.00005 0.00005 -0.00007 -0.00010 0.00003 -0.00009 0.00001 0.00000 -0.00007 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00009 0.00012 0.00017 -0.00001 0.00005 -0.00004 0.00002 0.00003 -0.00005 -0.00002 -0.00002 0.00003 0.00002 -0.00009 0.00007 -0.00002 -0.00002 0.00003 -0.00007 0.00004 0.00003 0.00006 -0.00006 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00007 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00009 0.00000 0.00000 -0.00004 -0.00006 0.00003 0.00003 -0.00006 0.00003 -0.00003 0.00000 -0.00030 -0.00006 -0.00110 -0.00086 -0.00056 -0.00063 -0.00061 0.00018 0.00011 0.00013 0.00037 0.00029 0.00031 -0.00036 -0.00045 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-0.00002 0.00003 0.00014 -0.00002 -0.00001 -0.00006 -0.00008 0.00002 0.00009 0.00004 -0.00002 -0.00007 -0.00006 0.00014 0.00034 -0.00127 -0.00107 -0.00082 -0.00092 -0.00090 0.00057 0.00047 0.00049 0.00064 0.00060 0.00059 -0.00069 -0.00073 -0.00074 0.00015 0.00011 0.00024 0.00021 -0.00009 -0.00027 -0.00018 -0.00037 -0.00019 -0.00022 -0.00009 -0.00012 0.00008 0.00002 0.00011 0.00005 -0.00006 -0.00003 -0.00009 -0.00006 0.00054 0.00034 0.00073 0.00054 0.00018 0.00025 -0.00001 0.00005 0.00021 0.00014 0.00024 0.00017 0.00008 0.00012 0.00005 0.00009 -0.00017 -0.00021 -0.00011 -0.00015 -0.00001 0.00002 -0.00007 -0.00004 -0.00009 -0.00010 -0.00012 -0.00013 0.00003 0.00002 0.00006 0.00005 -0.00044 -0.00017 -0.00024 0.00003 0.00005 0.00008 -0.00002 0.00001 -0.00004 -0.00030 0.00003 -0.00024 0.00008 0.00009 0.00004 0.00005 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00002 0.00001 2.68367 2.77738 2.79652 2.72274 2.72765 2.72838 2.72727 2.73114 2.72581 2.73397 2.68290 2.73002 2.73068 2.68798 2.73518 2.68700 2.69221 2.61619 2.06696 2.07211 2.65510 2.07240 2.61487 2.07241 2.06799 2.07171 2.66524 2.07180 2.66727 2.07187 2.07055 2.10789 2.08877 2.08355 2.07759 2.09218 2.10399 2.07575 2.08989 1.97258 2.09767 2.08288 2.10237 2.09878 2.09826 2.08611 2.08430 2.06110 2.13699 2.06769 2.08275 2.13273 2.06525 2.08476 2.13270 2.07568 2.07997 2.12751 2.10562 2.10641 2.07089 2.12283 2.06780 2.09133 2.11709 2.06745 2.09837 2.11577 2.07999 2.08690 2.11619 2.06481 2.10219 2.12023 2.08521 2.07682 2.10984 2.06772 2.10558 2.10426 2.08066 2.09826 2.10827 2.07868 2.09622 2.10282 2.09061 2.08974 1.97935 1.89800 1.92532 1.87632 1.89616 1.88597 1.93109 1.93597 1.93363 1.89600 1.88029 1.88514 -2.73791 0.37873 0.99458 -2.17196 -1.37604 2.82074 0.75532 1.21217 -0.87424 -2.93965 -0.37365 -2.47913 1.71057 -2.95692 1.22079 -0.87270 0.02572 -3.12471 -3.09086 0.04190 3.10202 -0.08165 -0.06487 3.03464 3.09972 -0.03574 -0.01678 3.13093 0.04130 -3.13275 -3.09152 0.01761 -0.01887 3.12969 3.11395 -0.02067 -3.05686 0.10918 0.12872 -2.98842 0.07261 -3.01571 -3.11241 0.08245 0.05409 -3.12239 -3.09381 0.01290 0.00643 -3.13289 -3.12880 0.01507 -0.05199 3.06465 3.12301 -0.04354 -0.00268 -3.13972 3.10514 -0.03189 -0.01092 3.14008 3.12351 -0.00868 0.00895 -3.13763 -3.12546 0.01114 3.09176 -0.00310 -0.07429 3.11403 -0.00558 -3.12178 3.08204 -0.03416 -0.00838 3.08670 -3.11495 -0.01987 0.01714 -3.13406 -3.12678 0.00520 -0.00929 3.13939 3.12769 -0.00681 0.00610 3.14060 -3.13045 0.00405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.001767 0.000369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.007336e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 8 18 19 3 4 5 6 7 8 9 11 12 10 15 14 16 13 10 20 21 13 22 14 23 24 25 17 26 17 27 28 29 30 31 32 33 34 1.4202 1.4698 1.48 1.4409 1.4434 1.4438 1.4432 1.4452 1.4424 1.4468 1.4198 1.4447 1.4451 1.4224 1.4474 1.4219 1.4247 1.3844 1.0938 1.0965 1.405 1.0967 1.3837 1.0967 1.0943 1.0963 1.4104 1.0963 1.4114 1.0964 1.0957 1.1155 1.1053 1.1026 1.0994 1.1071 1.1134 -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|-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 A59 A60 A61 A62 A63 8 8 18 3 3 4 2 2 6 2 2 8 2 2 11 3 3 10 3 3 14 1 1 4 4 4 10 6 6 9 5 5 13 5 5 14 8 8 11 7 7 12 6 6 17 7 7 17 15 15 16 1 1 1 29 29 30 1 1 1 32 32 33 1 1 1 2 2 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 18 18 18 19 19 19 19 19 19 18 19 19 4 5 5 6 7 7 8 9 9 11 12 12 10 15 15 14 16 16 4 13 13 10 20 20 9 21 21 13 22 22 14 23 23 11 24 24 12 25 25 17 26 26 17 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.9205 119.7202 113.0116 120.188 119.3379 120.4586 120.2502 120.2194 119.5286 119.4217 118.0944 122.4381 118.4694 119.3372 122.1925 118.3312 119.4484 122.1931 118.932 119.1709 121.8958 120.6338 120.6949 118.6561 121.6273 118.476 119.8267 121.3011 118.4536 120.2298 121.223 119.1724 119.5747 121.247 118.3069 120.446 121.4795 119.4728 118.9953 120.8831 118.4735 120.6412 120.5635 119.2168 120.2192 120.7949 119.0995 120.105 120.4828 119.7819 119.7341 113.4065 108.7392 110.3142 107.5062 108.6453 108.063 110.6423 110.9181 110.7865 108.6341 107.7367 108.0139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 18 18 19 19 8 8 8 19 19 19 8 8 8 18 18 18 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 9 9 2 2 8 8 2 2 12 12 2 2 11 11 3 3 15 15 3 3 10 10 3 3 16 16 3 3 14 14 1 1 4 4 4 4 20 20 5 5 22 22 5 5 23 23 6 6 26 26 7 7 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 4 13 4 13 29 30 31 29 30 31 32 33 34 32 33 34 6 7 6 7 8 9 8 9 11 12 11 12 10 15 10 15 14 16 14 16 1 13 1 13 10 20 10 20 13 22 13 22 14 23 14 23 9 21 9 21 17 26 17 26 12 25 12 25 17 27 17 27 11 24 11 24 6 21 6 21 8 24 8 24 7 25 7 25 16 28 16 28 15 28 15 -156.8785 21.6805 57.058 -124.3831 -78.7941 161.6693 43.3282 69.4196 -50.117 -168.4581 -21.4456 -142.078 97.9744 -169.3795 69.9882 -49.9594 1.4651 -179.039 -177.107 2.3889 177.7375 -4.6629 -3.7066 173.893 177.6119 -2.0354 -0.9562 179.3964 2.3622 -179.4945 -177.1371 1.0061 -1.0779 179.3197 178.4216 -1.1808 -175.1762 6.2359 7.3329 -171.2549 4.1503 -172.8015 -178.3271 4.7211 3.0875 -178.9075 -177.2758 0.7292 0.3638 -179.5078 -179.2699 0.8586 -2.9689 175.6036 178.9417 -2.4858 -0.1531 -179.8936 177.9157 -1.8249 -0.6206 179.9188 178.9704 -0.4901 0.5109 -179.7744 -179.0792 0.6355 177.1703 -0.1678 -4.2428 178.4192 -0.3222 -178.8696 176.5891 -1.9583 -0.4783 176.8722 -178.4755 -1.125 0.9776 -179.5736 -179.1535 0.2953 -0.5317 179.874 179.2062 -0.388 0.3492 179.9436 -179.3626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 AuxInfo=1/0/N:18,19,17,16,15,14,12,10,11,9,13,7,6,5,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s4;s4;s6s9;s5;s5;s8s11;s7s12;s6;s7;s15s16;s1;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.742149 0.000000 4.912806 1.417026 0.000000 2.461247 1.414406 2.451885 0.000000 4.224293 1.414388 2.451945 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4.852895 2.480705 0.000000 4.637573 3.455574 4.660894 3.948884 2.176313 5.935320 4.934453 3.455443 5.389329 6.201666 1.096667 2.736888 2.167426 4.114606 7.133901 6.339783 7.301514 4.926251 5.719240 6.003917 7.277271 0.000000 6.348181 3.476572 3.954376 4.691190 2.189121 5.396988 3.461299 4.952996 5.940048 6.222264 2.731355 1.096669 4.130480 2.157623 6.212005 4.662461 5.907987 7.017511 7.245482 6.857607 7.294947 2.501594 0.000000 2.701441 3.931925 5.372667 3.459528 3.442049 6.236177 6.216043 2.182049 4.701521 5.915987 2.159226 4.663591 1.094332 5.886783 7.629644 7.612020 8.222021 2.556451 3.873381 4.873307 6.846802 2.476823 4.812320 0.000000 7.642568 3.966978 3.477220 5.410311 3.462822 4.684395 2.193125 6.244105 6.226635 5.940613 4.663858 2.159375 5.906672 1.096297 4.929544 2.732264 4.138186 8.625271 8.316911 7.297091 6.858991 4.827233 2.498196 6.815341 0.000000 7.049944 4.675842 3.466007 4.952344 5.939262 2.178895 3.951230 6.377217 4.118815 2.740601 7.133424 6.210243 7.315059 5.398289 1.096346 3.443006 2.178943 8.448055 7.017287 4.819059 2.509410 8.089214 7.289975 8.372118 6.009228 0.000000 8.418581 4.675147 3.464293 5.946940 4.933690 3.946099 2.177230 7.165279 6.204993 5.390144 6.337318 4.110794 7.300903 2.733387 3.442113 1.096386 2.178677 9.635332 8.841384 7.277290 6.004629 6.817272 4.822721 8.345499 2.498219 4.347095 0.000000 8.640857 5.385948 3.945112 6.237210 6.222657 3.450392 3.452414 7.651954 5.899833 4.680484 7.614184 5.897083 8.223724 4.679681 2.173705 2.174113 1.095689 9.999349 8.797305 6.821427 4.840779 8.353241 6.828435 9.317680 4.834686 2.506458 2.504816 0.000000 2.169588 5.418999 6.774044 4.376043 5.426760 7.236384 7.897717 2.976108 5.093378 6.468277 4.376157 6.786824 3.017400 7.868973 8.650641 9.199520 9.526710 1.115456 2.851419 4.757480 7.148620 4.836900 7.084711 2.376107 8.877156 9.165402 10.070979 10.598887 0.000000 2.103770 5.810228 7.007549 4.515783 6.175623 7.155082 8.293472 3.379348 4.764195 6.118854 5.370097 7.606931 3.977325 8.523861 8.519549 9.477674 9.574784 1.105317 2.626640 4.098564 6.576593 6.024995 8.078306 3.654208 9.588640 8.855137 10.442659 10.600947 1.791011 0.000000 2.121600 4.966541 6.278469 3.943431 5.030200 6.715984 7.407715 2.681965 4.611738 5.951771 4.071331 6.390114 2.784938 7.423904 8.115516 8.685530 8.991842 1.102579 3.405194 4.286881 6.620968 4.603439 6.740517 2.381145 8.438703 8.627249 9.563666 10.055913 1.801757 1.786939 0.000000 2.132221 3.970606 4.754792 2.743015 4.858916 4.624386 6.087505 2.613639 2.577048 3.642245 4.787629 6.165570 3.837336 6.669871 5.857890 7.047457 6.948551 3.404229 1.099424 2.263485 4.109782 5.758985 6.936400 4.319009 7.730505 6.136880 8.056989 7.904002 3.780399 3.682607 4.238111 0.000000 2.141528 5.264223 6.130403 3.854373 6.094012 5.895088 7.528844 3.355054 3.516264 4.677284 5.773667 7.496438 4.551194 8.101024 7.122931 8.499190 8.322488 2.818481 1.107123 2.681058 4.916691 6.686741 8.212711 4.735737 9.188904 7.269510 9.540362 9.261369 3.372289 2.536729 3.737931 1.792289 0.000000 2.144652 5.122110 6.173500 3.921503 5.631434 6.274742 7.427513 3.100542 4.139866 5.348701 5.109452 6.986343 3.913179 7.751634 7.567272 8.528244 8.586432 2.665100 1.113367 3.707347 5.845460 5.876112 7.552741 3.926085 8.795638 7.904715 9.484166 9.577970 2.606737 2.839565 3.726944 1.787211 1.796577 0.000000 0.7653238 0.2901689 0.2154889 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9495 LenP2D= 31607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.87D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -748.392101350190 -748.487078006191 -0.094976656001 -748.643010450515 -0.155932444324 -748.631981398637 0.011029051878 -748.648482728457 -0.016501329820 -748.649576580880 -0.001093852423 -748.649591037885 -0.000014457005 -748.649605185726 -0.000014147842 -748.649974964225 -0.000369778499 -748.649975334443 -0.000000370218 -748.649975261749 0.000000072693 -748.649975555019 -0.000000293269 -748.649975565654 -0.000000010636 -748.649975567277 -0.000000001623 -748.649975567607 -0.000000000329 -748.649975567670 -0.000000000064 -748.649975567672 -0.000000000001 -748.649975568 17 7.460886391653e+02 -4.399915045005e+03 1.574809166458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 2818572288 MDV= 2522905186 LenX= 2522905186 LenY= 2522856345 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05959531e-01 -9.85563474e-02 2.22083970e-03 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 7 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 1 -0.008336941 -0.014194581 0.000314982 0.007553876 -0.003979144 0.000127304 -0.008100331 0.003824075 0.000015687 -0.005314495 0.007279655 0.000228099 -0.013651008 0.003329442 -0.000012173 0.015336469 -0.003570388 -0.000029418 0.012237403 -0.008584094 -0.000017809 -0.023647377 0.000089726 -0.000033524 0.019299448 -0.039319138 -0.000008190 -0.038079774 -0.008916027 0.000141024 -0.008065326 0.010156968 -0.000198997 0.039296858 0.010815323 0.000011476 0.001030679 0.013111038 -0.000484723 -0.017774213 0.036645323 0.000023699 0.008241793 -0.010309671 -0.000001102 0.013281754 0.000648313 0.000008197 0.008027392 -0.003440498 0.000007722 0.003338651 0.002944386 -0.003600853 0.002389049 0.003750155 0.003759700 -0.007832658 0.002226619 -0.000060226 0.002967999 -0.004997069 -0.000060911 0.002510789 0.006265391 0.000097647 -0.002974141 0.005004114 0.000004627 -0.006165876 -0.001574638 0.000005569 0.005770547 0.001111428 0.000002045 -0.002248737 -0.005893599 -0.000006238 0.002942985 0.005611265 -0.000016902 0.005713149 -0.002548811 -0.000003665 -0.001337192 0.005638811 -0.008199664 -0.004794255 -0.001504914 0.003215604 0.003931512 -0.008606279 -0.010815508 0.005175795 -0.002605875 0.007379509 -0.003235713 -0.004422600 -0.002699217 -0.007488111 0.006015294 0.010906230 0.039319138 0.010092810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.679088008441 -748.679105935709 -0.000017927268 -748.679104257248 0.000001678461 -748.679106252462 -0.000001995214 -748.679106282195 -0.000000029732 -748.679106303360 -0.000000021166 -748.679106304621 -0.000000001261 -748.679106304733 -0.000000000112 -748.679106304722 0.000000000011 -748.679106305 9 7.447581429127e+02 -4.357120797937e+03 1.554175701479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 2818572288 MDV= 2522905186 LenX= 2522905186 LenY= 2522856345 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= 24310 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15916 0.83113 0.80900 0.74718 0.93968 1.08942 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0.27401 1.17436 0.81399 0.74775 0.56959 0.93883 0.90830 0.77185 0.21397 0.10035 0.25527 1.17436 0.81401 0.74939 0.56272 0.91182 0.93531 0.76952 0.09339 0.20595 0.25714 1.17436 0.81401 0.74962 0.56452 0.92186 0.92536 0.76818 0.12727 0.17010 0.25616 1.17440 0.81413 0.75301 0.53301 0.93428 0.91837 0.75674 0.12212 -0.00963 0.24660 1.17427 0.81435 0.73342 0.70504 0.82799 0.93543 0.91927 0.13228 0.21230 0.20078 1.17428 0.81432 0.73187 0.72226 0.96069 0.89266 0.82417 0.22886 0.18355 0.13293 0.51716 0.22140 0.51624 0.25013 0.51623 0.24730 0.51646 0.24635 0.51770 0.24497 0.51595 0.24956 0.51631 0.24438 0.51625 0.24503 0.51663 0.25980 0.50983 0.28456 0.51233 0.25845 0.51193 0.24113 0.51240 0.21752 0.51274 0.26134 0.51075 0.27190 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 N 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 H -0.188192 0.010980 -0.018654 0.237575 0.503674 0.483454 0.475418 0.273178 -0.411578 -0.510230 -0.518364 -0.492398 -0.379035 -0.494252 -0.473617 -0.471461 -0.243022 -0.655144 -0.665594 0.261439 0.233638 0.236467 0.237190 0.237325 0.234494 0.239310 0.238722 0.223576 0.205607 0.229224 0.246933 0.270075 0.225919 0.217345 0.00000 -1.00293530e+00 -1.27750673e-01 1.55758769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5492 -0.3247 0.3959 2.6001 -88.6665 -98.8532 -117.1811 1.5526 0.7540 -3.0881 12.9004 2.7138 -15.6142 1.5526 0.7540 -3.0881 -10.3148 17.9274 10.1228 12.6876 0.0353 6.7376 -5.8957 4.7012 1.4936 3.4855 -4220.3887 -1647.7269 -275.8186 13.3410 -66.4657 -31.1235 95.3699 -136.0152 135.0148 -1008.0012 -877.7627 -384.5743 15.5377 -32.7448 -2.4121 0 -748.6791063 9.982E-9 1.984E-5 9.5911531,2.0176084,-11.6087615,1.154287,0.5605965,-2.2959033 C01 [X(C18H15N1)] -1.0029353 -0.1277507 0.1557588 @ 0.000012627 0.000048388 0.000076733 0.000040389 -0.000015711 0.000011248 -0.000046980 0.000016115 -0.000007175 0.000014631 -0.000024385 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-0.000000889 -0.000000308 0.000008473 -0.000009401 -0.000001477 -0.000001445 -0.000008237 0.000001311 0.000006593 -0.000001732 0.000005065 0.000015261 230.19929999999988 AuxInfo=1/0/N:18,19,17,16,15,14,12,10,11,9,13,7,6,5,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s4;s4;s6s9;s5;s5;s8s11;s7s12;s6;s7;s15s16;s1;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000145792 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,17,16,15,14,12,10,11,9,13,7,6,5,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s4;s4;s6s9;s5;s5;s8s11;s7s12;s6;s7;s15s16;s1;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26529.inp" -scrdir="/scratch/" chk=000145792-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 000145792 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 14 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 1 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 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 2 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 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 (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| 0.000130 0.000042 0.018456 0.003817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.309175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.5078656656 220 516 220 65 65 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 34 34 34 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,17,16,15,14,12,10,11,9,13,7,6,5,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s4;s4;s6s9;s5;s5;s8s11;s7s12;s6;s7;s15s16;s1;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794996 0.000000 4.984514 1.440864 0.000000 2.487002 1.443379 2.500190 0.000000 4.304089 1.443759 2.489783 2.506093 0.000000 5.213093 2.500796 1.443176 2.893865 3.813080 0.000000 6.272023 2.502184 1.445223 3.821957 2.876138 2.495464 0.000000 1.420233 2.491832 3.811900 1.442386 2.884949 4.335900 4.993488 0.000000 2.946252 2.478589 2.851247 1.446794 3.807443 2.466479 4.296193 2.532271 0.000000 4.327671 2.855435 2.479996 2.471934 4.297311 1.445066 3.803544 3.797593 1.384407 0.000000 3.763501 2.460577 3.775875 2.852299 1.419773 4.960023 4.295584 2.468649 4.293495 5.131369 0.000000 5.747190 2.493045 2.857882 3.818473 1.444656 4.300539 2.462868 4.328805 4.969599 5.156770 2.507644 0.000000 2.472327 2.837903 4.278642 2.465964 2.461285 5.164393 5.153482 1.424656 3.806678 4.935212 1.405016 3.792898 0.000000 6.562968 2.870813 2.491490 4.314150 2.464887 3.810832 1.447391 5.172428 5.161215 4.970356 3.768998 1.383740 4.925991 0.000000 6.608144 3.793958 2.474761 4.316010 4.964196 1.422402 2.854921 5.757747 3.772844 2.510307 6.224375 5.139574 6.548449 4.302044 0.000000 7.455435 3.792475 2.472626 4.972672 4.297935 2.849731 1.421938 6.257227 5.134556 4.293899 5.717171 3.767842 6.538390 2.508336 2.449728 0.000000 7.596225 4.290272 2.849428 5.168186 5.154510 2.460237 2.463555 6.572844 4.926634 3.795242 6.535560 4.926246 7.128044 3.797846 1.410418 1.411445 0.000000 1.469793 4.964752 6.254464 3.787618 5.179292 6.587411 7.464633 2.489239 4.336464 5.719310 4.295547 6.595210 2.897652 7.578694 7.991910 8.714942 8.941707 0.000000 1.479999 4.465827 5.445473 3.131030 5.177891 5.421759 6.784037 2.508305 3.144813 4.388471 4.821552 6.570431 3.637656 7.240591 6.721050 7.839886 7.811040 2.459960 0.000000 2.608864 3.462216 3.942819 2.190574 4.682553 3.455748 5.387054 2.755336 1.093788 2.149247 4.925545 5.938863 4.156351 6.223133 4.656711 6.199402 5.898895 3.905366 2.615224 0.000000 4.981204 3.950959 3.467032 3.465948 5.391625 2.190991 4.679248 4.685775 2.155799 1.096511 6.200302 6.220932 5.914171 5.940836 2.736232 4.924824 4.139361 6.340304 4.852895 2.480705 0.000000 4.637573 3.455574 4.660895 3.948885 2.176314 5.935320 4.934454 3.455444 5.389330 6.201666 1.096667 2.736889 2.167426 4.114606 7.133902 6.339784 7.301515 4.926250 5.719241 6.003918 7.277272 0.000000 6.348181 3.476571 3.954376 4.691190 2.189121 5.396988 3.461298 4.952996 5.940048 6.222264 2.731356 1.096668 4.130479 2.157623 6.212004 4.662461 5.907987 7.017511 7.245482 6.857607 7.294947 2.501594 0.000000 2.701440 3.931925 5.372667 3.459528 3.442049 6.236177 6.216043 2.182049 4.701521 5.915987 2.159226 4.663591 1.094332 5.886783 7.629644 7.612020 8.222021 2.556450 3.873381 4.873307 6.846803 2.476823 4.812321 0.000000 7.642567 3.966977 3.477221 5.410311 3.462822 4.684395 2.193126 6.244105 6.226635 5.940613 4.663858 2.159375 5.906671 1.096297 4.929544 2.732264 4.138186 8.625271 8.316911 7.297091 6.858991 4.827233 2.498196 6.815341 0.000000 7.049944 4.675843 3.466008 4.952344 5.939263 2.178896 3.951230 6.377218 4.118816 2.740601 7.133425 6.210243 7.315059 5.398290 1.096346 3.443006 2.178943 8.448056 7.017287 4.819060 2.509410 8.089215 7.289975 8.372118 6.009229 0.000000 8.418580 4.675147 3.464293 5.946940 4.933691 3.946099 2.177230 7.165279 6.204994 5.390144 6.337318 4.110794 7.300902 2.733387 3.442113 1.096386 2.178678 9.635332 8.841385 7.277290 6.004629 6.817273 4.822720 8.345500 2.498219 4.347096 0.000000 8.640856 5.385947 3.945112 6.237210 6.222657 3.450391 3.452413 7.651954 5.899833 4.680483 7.614184 5.897083 8.223723 4.679681 2.173705 2.174113 1.095688 9.999349 8.797304 6.821427 4.840778 8.353241 6.828434 9.317679 4.834686 2.506458 2.504816 0.000000 2.169588 5.418999 6.774044 4.376043 5.426759 7.236385 7.897716 2.976108 5.093378 6.468278 4.376157 6.786824 3.017401 7.868973 8.650641 9.199521 9.526710 1.115456 2.851419 4.757481 7.148621 4.836900 7.084711 2.376107 8.877156 9.165403 10.070979 10.598887 0.000000 2.103770 5.810227 7.007549 4.515783 6.175622 7.155082 8.293471 3.379347 4.764195 6.118854 5.370096 7.606930 3.977325 8.523860 8.519549 9.477673 9.574783 1.105316 2.626639 4.098564 6.576594 6.024994 8.078305 3.654207 9.588639 8.855137 10.442658 10.600946 1.791010 0.000000 2.121600 4.966541 6.278470 3.943431 5.030200 6.715985 7.407715 2.681965 4.611738 5.951771 4.071330 6.390114 2.784938 7.423904 8.115516 8.685530 8.991842 1.102579 3.405194 4.286881 6.620969 4.603440 6.740518 2.381144 8.438703 8.627249 9.563666 10.055913 1.801757 1.786938 0.000000 2.132222 3.970606 4.754792 2.743015 4.858916 4.624387 6.087505 2.613639 2.577048 3.642245 4.787629 6.165570 3.837336 6.669871 5.857890 7.047458 6.948551 3.404229 1.099424 2.263485 4.109782 5.758986 6.936400 4.319010 7.730505 6.136880 8.056989 7.904002 3.780399 3.682607 4.238111 0.000000 2.141529 5.264224 6.130403 3.854373 6.094012 5.895089 7.528844 3.355054 3.516264 4.677285 5.773666 7.496438 4.551194 8.101024 7.122931 8.499191 8.322489 2.818481 1.107123 2.681058 4.916692 6.686742 8.212711 4.735737 9.188904 7.269510 9.540363 9.261369 3.372289 2.536729 3.737931 1.792289 0.000000 2.144652 5.122110 6.173500 3.921503 5.631433 6.274743 7.427512 3.100542 4.139866 5.348701 5.109452 6.986342 3.913179 7.751633 7.567272 8.528244 8.586432 2.665100 1.113368 3.707348 5.845460 5.876112 7.552741 3.926085 8.795638 7.904716 9.484166 9.577969 2.606737 2.839565 3.726944 1.787212 1.796577 0.000000 C18H15N 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,17,16,15,14,12,10,11,9,13,7,6,5,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s4;s4;s6s9;s5;s5;s8s11;s7s12;s6;s7;s15s16;s1;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7653238 0.2901690 0.2154889 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= 10440 NPrTT= 53745 LenC2= 9495 LenP2D= 31607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.87D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -748.442460108376 -748.531219230911 -0.088759122536 -748.621186935196 -0.089967704285 -748.053650782241 0.567536152956 -748.602632299664 -0.548981517423 -748.678005874675 -0.075373575011 -748.678686956938 -0.000681082263 -748.678765382737 -0.000078425799 -748.678844672376 -0.000079289639 -748.678848460474 -0.000003788098 -748.679043997116 -0.000195536642 -748.679044502964 -0.000000505848 -748.679044217293 0.000000285670 -748.679044659731 -0.000000442437 -748.679044683174 -0.000000023443 -748.679044684564 -0.000000001391 -748.679044684715 -0.000000000151 -748.679044684760 -0.000000000045 -748.679044685 18 7.447585599055e+02 -4.357121631339e+03 1.554176161083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907116. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.94D+03 3.78D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 4.69D+02 2.77D+00. 102 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.51D+00 1.30D-01. 102 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.19D-03 2.33D-03. 69 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.22D-07 2.08D-05. 12 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.85D-11 2.65D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 5.87D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.544 -14.214 235.154 2.628 3.843 89.639 898.177 -78.563 552.445 16.491 15.117 140.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2786.800S 2017-07-21T12:45:26.000+02:00 -14.01669 -9.94265 -9.92564 -9.92484 -9.91096 -9.91006 -9.90995 -9.90980 -9.90945 -9.90610 -9.90227 -9.90071 -9.90037 -9.90008 -9.90005 -9.89993 -9.89811 -9.89803 -9.89757 -0.86183 -0.80225 -0.76300 -0.74605 -0.71593 -0.68897 -0.67002 -0.66209 -0.64770 -0.64235 -0.59412 -0.56265 -0.55846 -0.54836 -0.53241 -0.48465 -0.47025 -0.45953 -0.45235 -0.43959 -0.42709 -0.41867 -0.40613 -0.39251 -0.38808 -0.37484 -0.37334 -0.36206 -0.35942 -0.35514 -0.34887 -0.34541 -0.34205 -0.33425 -0.32110 -0.31781 -0.31618 -0.29785 -0.28318 -0.27499 -0.26327 -0.24476 -0.22203 -0.20851 -0.19390 -0.15534 -0.07556 -0.04755 -0.03244 -0.00990 0.01899 0.06411 0.07558 0.08619 0.08984 0.10556 0.10858 0.11180 0.11871 0.12037 0.12973 0.13433 0.13713 0.15033 0.15525 0.15879 0.16459 0.17092 0.17475 0.17848 0.18869 0.19863 0.20322 0.21423 0.21600 0.22294 0.22929 0.23706 0.24950 0.25388 0.25769 0.26412 0.26807 0.27418 0.27629 0.28882 0.29300 0.30426 0.31249 0.32018 0.32338 0.33071 0.33891 0.34027 0.34232 0.34645 0.35042 0.35429 0.35884 0.36657 0.37162 0.37283 0.37661 0.38099 0.38815 0.39393 0.40077 0.40225 0.41026 0.41448 0.41991 0.42539 0.43318 0.44259 0.44920 0.45203 0.46306 0.47707 0.47789 0.48881 0.50373 0.51857 0.53321 0.53859 0.55228 0.56195 0.56674 0.58022 0.59804 0.61906 0.63334 0.63375 0.64540 0.66450 0.67226 0.67961 0.69144 0.70463 0.70795 0.73033 0.73196 0.76893 0.76976 0.81630 0.83915 0.85365 0.86541 0.87886 0.91574 0.93202 0.94530 0.96042 0.97334 0.98718 1.00158 1.00465 1.01052 1.01890 1.03541 1.04023 1.04585 1.07103 1.10497 1.11529 1.12124 1.14877 1.15209 1.16782 1.18864 1.20965 1.21987 1.22658 1.25183 1.27327 1.28383 1.30216 1.33048 1.42349 1.43816 1.46365 1.49168 1.54861 22.25287 22.49205 22.52428 22.52894 22.54753 22.57396 22.61097 22.61550 22.63186 22.65558 22.70075 22.70741 22.74128 22.77050 22.78528 22.79209 22.79608 22.83398 31.56364 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 N 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 H -0.188237 0.011252 -0.018613 0.237390 0.503351 0.483377 0.475514 0.273698 -0.411570 -0.510161 -0.518365 -0.492361 -0.379317 -0.494291 -0.473609 -0.471491 -0.243030 -0.655149 -0.665530 0.261395 0.233621 0.236455 0.237192 0.237362 0.234496 0.239296 0.238708 0.223577 0.205591 0.229242 0.246928 0.270064 0.225905 0.217311 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 N C C C C C C C C C C C C C C C C C C -0.188237 0.011252 -0.018613 0.237390 0.503351 0.483377 0.475514 0.273698 -0.150175 -0.276541 -0.281910 -0.255170 -0.141955 -0.259794 -0.234312 -0.232783 -0.019453 0.026612 0.047750 0.00000 -9.95156640e-01 -1.44237889e-01 1.88156068e-01 3.61544409e+02 -1.42135405e+01 2.35154422e+02 2.62807995e+00 3.84332469e+00 8.96386033e+01 -14.5447 -5.4121 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