Gaussian 09 GINC-KIMIK2029 CBGUSER 000262450 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:11,5,16,17,20,21,12,13,14,15,18,19,8,6,7,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.3,19.1,20.1/rA:35ON1N1CCC3C3CC3C3CC3C3C3C3C3C3C2C2C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s6;s1s7;s5;s6;s7;s9;s10;s12;s13;s2s8;s3s8;s14s16;s15s17;s5;s5;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15239.inp" -scrdir="/scratch/" chk=000262450.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 000262450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 9 10 18 19 5 6 7 8 11 22 23 9 12 10 13 18 19 24 14 15 25 26 27 16 28 17 29 20 30 21 31 20 32 21 33 34 35 1.389 1.3933 1.1538 1.1545 1.5514 1.5186 1.5154 1.59 1.5248 1.1076 1.1095 1.4013 1.407 1.402 1.4066 1.4636 1.4624 1.1355 1.4067 1.405 1.0976 1.0981 1.096 1.393 1.0909 1.3938 1.092 1.3899 1.0889 1.391 1.0886 1.4048 1.0885 1.4035 1.089 1.0906 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 4 4 4 11 11 22 4 4 9 4 4 10 4 4 4 18 18 19 1 1 6 1 1 7 5 5 5 25 25 26 6 6 16 7 7 17 9 9 20 10 10 21 12 12 20 13 13 21 14 14 16 15 15 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 10 6 7 8 7 8 8 11 22 23 22 23 23 9 12 12 10 13 13 18 19 24 19 24 24 6 14 14 7 15 15 25 26 27 26 27 27 16 28 28 17 29 29 20 30 30 21 31 31 20 32 32 21 33 33 16 34 34 17 35 35 117.4726 110.4678 110.7862 108.9057 111.412 105.8667 109.2491 112.1518 110.0376 110.0357 109.6635 109.1744 105.5631 121.3836 121.6785 116.9339 121.2898 121.9994 116.7096 111.0813 112.98 107.5359 109.6151 107.8305 107.5864 123.7383 113.118 123.1437 123.7771 112.8346 123.3878 111.8307 111.5823 111.1415 107.0408 107.5506 107.4563 121.09 119.538 119.3712 121.1298 119.7062 119.1639 118.2207 119.6231 122.156 118.1414 119.7306 122.1275 120.4082 119.9919 119.5999 120.4912 119.813 119.6951 120.1942 119.9415 119.8641 120.123 119.933 119.9439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 2 3 2 3 18 19 18 19 8 8 8 8 1 13 1 13 -1 -1 -2 -2 180.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0311 180.8302 179.3893 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 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 4 4 4 22 22 22 23 23 23 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 1 1 6 6 1 1 7 7 6 6 28 28 7 7 29 29 9 9 30 30 10 10 31 31 12 12 32 32 13 13 33 33 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 14 7 15 11 22 23 11 22 23 11 22 23 9 12 9 12 9 12 10 13 10 13 10 13 18 19 24 18 19 24 18 19 24 25 26 27 25 26 27 25 26 27 1 14 1 14 16 28 16 28 1 15 1 15 17 29 17 29 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 5.9142 -174.0454 -5.7827 173.9566 60.2336 -62.1239 -178.0357 -63.7172 173.9253 58.0136 176.1014 53.7439 -62.1679 -132.4598 48.2929 -8.8702 171.8826 109.7892 -69.4581 132.392 -48.0195 8.9835 -171.428 -107.6315 71.957 174.8394 51.1792 -67.3876 -66.3703 169.9695 51.4027 53.713 -69.9472 171.4861 -60.6119 59.2529 179.1765 61.9578 -178.1773 -58.2538 177.1659 -62.9692 56.9543 1.8485 -178.1959 -178.87 1.0856 178.4096 -1.9139 -0.8696 178.8069 -2.1245 178.1632 178.2661 -1.4461 -178.3536 1.7285 1.2528 -178.6652 179.4683 -0.7045 -0.4915 179.3356 -179.1686 1.0783 0.5719 -179.1812 0.0906 -179.8435 -179.5865 0.4794 -0.2302 179.4665 179.6881 -0.6152 -0.3436 179.7849 179.8339 -0.0376 0.5311 -179.6103 -179.7221 0.1365 0.5398 -179.5886 -179.5258 0.3458 -0.699 179.4424 179.6039 -0.2547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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= 11935 NPrTT= 61908 LenC2= 11037 LenP2D= 36833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00339 0.00435 0.00563 0.01249 0.01397 0.01530 0.01704 0.01751 0.02000 0.02004 0.02060 0.02069 0.02073 0.02084 0.02101 0.02113 0.02116 0.02123 0.02125 0.02129 0.02152 0.02156 0.03669 0.04765 0.05100 0.05519 0.05653 0.05822 0.06150 0.06656 0.07124 0.07672 0.08206 0.08440 0.08817 0.12307 0.14006 0.15436 0.15976 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16055 0.16092 0.16342 0.17954 0.21994 0.22001 0.22085 0.22614 0.22974 0.23732 0.24246 0.24502 0.24810 0.25074 0.25601 0.27095 0.28220 0.29806 0.30030 0.31036 0.32688 0.32902 0.33027 0.33904 0.34038 0.34133 0.34696 0.34746 0.34762 0.34912 0.34921 0.34969 0.34977 0.35140 0.36568 0.36713 0.38986 0.41264 0.41398 0.41656 0.43679 0.43940 0.44750 0.45085 0.45903 0.46014 0.46436 0.46726 0.46948 0.48892 1.14791 1.31698 RFO step: Lambda=-4.23650715D-07. 1 2 3 0.00217163 0.00000215 0.00000000 0.00000154 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A64 A65 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 2.65705 2.66626 2.25139 2.25288 2.96069 2.90997 2.90514 3.06001 2.91359 2.09310 2.08863 2.67477 2.68310 2.67732 2.68424 2.79577 2.79479 2.09686 2.66952 2.66713 2.08669 2.08677 2.08727 2.66118 2.07327 2.66236 2.06830 2.65703 2.06699 2.65797 2.06698 2.67722 2.06838 2.67539 2.06823 2.06901 2.06907 2.07014 1.93603 1.94119 1.87861 1.94113 1.84382 1.91953 1.97700 1.90621 1.90487 1.91183 1.90959 1.85002 2.12891 2.11263 2.04138 2.12465 2.11934 2.03913 1.94642 1.99606 1.85033 1.92689 1.87415 1.86233 2.14584 2.00602 2.13132 2.14833 1.99985 2.13497 1.94487 1.93880 1.92347 1.88658 1.88460 1.88344 2.12786 2.08609 2.06918 2.12543 2.08827 2.06947 2.08750 2.06851 2.12717 2.08598 2.06922 2.12798 2.08826 2.09453 2.10040 2.09212 2.08992 2.10114 2.09004 2.09158 2.10157 2.08866 2.09192 2.10260 3.13227 3.16662 3.15668 3.11663 0.05993 -3.07861 -0.05969 3.07309 1.05992 -1.07598 -3.09121 -1.11029 3.03699 1.02177 3.06913 0.93322 -1.08200 -2.28054 0.88632 -0.11029 3.05657 1.97187 -1.14445 2.27761 -0.87586 0.11028 -3.04319 -1.92610 1.20362 3.09623 0.89440 -1.15245 -1.11752 2.96382 0.91698 0.97887 -1.22297 3.01337 -1.07046 1.03428 3.12082 1.06232 -3.11612 -1.02959 3.08330 -1.09514 0.99139 0.03140 -3.11347 -3.13448 0.00383 3.11445 -0.03794 -0.00310 3.12770 -0.03203 3.11904 3.12091 -0.01120 -3.11690 0.01765 0.01338 -3.13525 3.13793 -0.00745 -0.00063 3.13717 -3.13136 0.01225 0.00149 -3.13808 -0.00081 -3.14011 -3.13171 0.01218 -0.00593 3.13215 -3.14056 -0.00248 -0.00344 3.13751 -3.14111 -0.00016 0.00650 -3.13652 -3.13718 0.00298 0.00414 -3.13681 -3.13975 0.00249 -0.00434 3.13869 3.14079 0.00064 -0.00005 -0.00004 0.00030 0.00031 0.00004 -0.00001 0.00009 -0.00014 -0.00008 0.00003 -0.00002 -0.00005 0.00001 -0.00003 0.00000 0.00008 0.00008 -0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00004 -0.00005 0.00000 -0.00004 0.00000 -0.00008 0.00001 -0.00008 0.00002 0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00002 0.00003 0.00002 0.00005 -0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00006 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 -0.00008 0.00020 0.00000 0.00006 -0.00014 -0.00024 -0.00003 -0.00016 0.00004 0.00008 0.00004 0.00001 -0.00003 -0.00016 -0.00017 0.00009 0.00008 0.00011 0.00008 -0.00008 -0.00011 -0.00004 -0.00019 0.00016 0.00002 -0.00002 0.00005 0.00002 0.00009 -0.00007 0.00002 -0.00005 0.00004 0.00007 -0.00005 0.00010 -0.00002 0.00004 -0.00004 0.00019 0.00010 -0.00002 0.00011 -0.00009 0.00004 -0.00011 -0.00008 0.00023 0.00024 0.00005 0.00004 0.00034 -0.00051 -0.00027 0.00008 -0.00005 -0.00008 0.00004 -0.00003 0.00002 0.00023 0.00025 -0.00007 -0.00002 -0.00003 0.00005 0.00010 0.00011 -0.00008 -0.00001 -0.00007 0.00000 -0.00015 0.00004 -0.00015 0.00004 0.00011 0.00002 0.00009 0.00002 0.00001 0.00001 -0.00005 -0.00007 0.00010 0.00011 -0.00022 0.00002 0.00007 0.00022 -0.00002 -0.00012 0.00016 -0.00006 -0.00022 0.00000 -0.00014 0.00013 -0.00009 0.00003 0.00006 0.00025 -0.00004 0.00023 -0.00012 -0.00028 -0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00007 0.00006 0.00011 0.00005 -0.00002 -0.00010 -0.00003 -0.00002 -0.00019 -0.00009 0.00027 -0.00015 0.00000 0.00015 -0.00010 -0.00009 0.00019 -0.00009 -0.00008 0.00017 0.00005 0.00017 -0.00022 0.00007 0.00013 -0.00021 0.00008 0.00014 -0.00022 0.00004 0.00014 -0.00018 -0.00059 -0.00082 0.00040 0.00020 0.00163 0.00175 -0.00157 -0.00161 0.00177 0.00142 0.00176 0.00204 0.00169 0.00203 0.00182 0.00147 0.00181 -0.00227 -0.00178 -0.00235 -0.00187 -0.00237 -0.00189 0.00222 0.00170 0.00240 0.00188 0.00247 0.00194 0.00164 0.00163 0.00157 0.00163 0.00161 0.00155 0.00141 0.00139 0.00133 0.00002 0.00000 -0.00001 0.00026 0.00024 0.00023 0.00006 0.00004 0.00003 0.00047 0.00034 0.00000 -0.00013 -0.00041 -0.00053 0.00005 -0.00007 -0.00059 -0.00055 -0.00009 -0.00005 0.00054 0.00046 0.00004 -0.00004 0.00006 0.00004 0.00018 0.00016 0.00000 -0.00010 -0.00003 -0.00013 -0.00003 -0.00015 0.00010 -0.00003 0.00004 0.00004 0.00012 0.00013 -0.00015 0.00003 -0.00013 0.00006 0.00012 -0.00009 0.00022 0.00002 0.00008 -0.00011 0.00020 0.00002 -0.00012 0.00009 -0.00013 0.00008 2.65694 2.66618 2.25162 2.25311 2.96074 2.91001 2.90547 3.05950 2.91332 2.09318 2.08858 2.67469 2.68314 2.67729 2.68426 2.79601 2.79504 2.09679 2.66950 2.66709 2.08674 2.08687 2.08738 2.66110 2.07327 2.66230 2.06830 2.65688 2.06703 2.65782 2.06702 2.67733 2.06840 2.67548 2.06825 2.06903 2.06908 2.07010 1.93596 1.94129 1.87872 1.94090 1.84384 1.91960 1.97723 1.90618 1.90476 1.91199 1.90953 1.84980 2.12891 2.11249 2.04152 2.12456 2.11937 2.03919 1.94666 1.99602 1.85055 1.92678 1.87386 1.86227 2.14586 2.00598 2.13134 2.14834 1.99978 2.13503 1.94498 1.93885 1.92345 1.88648 1.88457 1.88341 2.12768 2.08600 2.06946 2.12528 2.08827 2.06961 2.08740 2.06841 2.12736 2.08589 2.06914 2.12815 2.08830 2.09470 2.10018 2.09220 2.09005 2.10093 2.09012 2.09172 2.10135 2.08870 2.09206 2.10242 3.13168 3.16580 3.15709 3.11683 0.06156 -3.07685 -0.06125 3.07149 1.06169 -1.07456 -3.08944 -1.10825 3.03868 1.02380 3.07094 0.93469 -1.08019 -2.28280 0.88454 -0.11264 3.05471 1.96950 -1.14634 2.27983 -0.87416 0.11268 -3.04131 -1.92363 1.20556 3.09788 0.89602 -1.15088 -1.11590 2.96544 0.91853 0.98028 -1.22157 3.01471 -1.07044 1.03428 3.12081 1.06258 -3.11588 -1.02936 3.08336 -1.09510 0.99142 0.03187 -3.11313 -3.13448 0.00370 3.11404 -0.03848 -0.00305 3.12763 -0.03263 3.11849 3.12082 -0.01125 -3.11635 0.01812 0.01343 -3.13529 3.13799 -0.00741 -0.00045 3.13734 -3.13136 0.01216 0.00146 -3.13821 -0.00084 -3.14026 -3.13161 0.01215 -0.00589 3.13219 -3.14043 -0.00235 -0.00359 3.13755 -3.14124 -0.00010 0.00662 -3.13661 -3.13696 0.00299 0.00422 -3.13692 -3.13955 0.00250 -0.00446 3.13878 3.14066 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000040 0.008140 0.002172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.885383e-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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 9 10 18 19 5 6 7 8 11 22 23 9 12 10 13 18 19 24 14 15 25 26 27 16 28 17 29 20 30 21 31 20 32 21 33 34 35 1.406 1.4109 1.1914 1.1922 1.5667 1.5399 1.5373 1.6193 1.5418 1.1076 1.1053 1.4154 1.4198 1.4168 1.4204 1.4795 1.4789 1.1096 1.4126 1.4114 1.1042 1.1043 1.1045 1.4082 1.0971 1.4089 1.0945 1.406 1.0938 1.4065 1.0938 1.4167 1.0945 1.4158 1.0945 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 5 5 5 6 6 7 4 4 4 11 11 22 4 4 9 4 4 10 4 4 4 18 18 19 1 1 6 1 1 7 5 5 5 25 25 26 6 6 16 7 7 17 9 9 20 10 10 21 12 12 20 13 13 21 14 14 16 15 15 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 10 6 7 8 7 8 8 11 22 23 22 23 23 9 12 12 10 13 13 18 19 24 19 24 24 6 14 14 7 15 15 25 26 27 26 27 27 16 28 28 17 29 29 20 30 30 21 31 31 20 32 32 21 33 33 16 34 34 17 35 35 118.6104 110.9264 111.222 107.6366 111.2184 105.6432 109.9808 113.274 109.2177 109.1412 109.5396 109.4113 105.9982 121.9775 121.0449 116.9627 121.7337 121.4294 116.8336 111.5214 114.3659 106.0158 110.4028 107.3807 106.7036 122.9478 114.9365 122.1154 123.0901 114.5832 122.3247 111.433 111.0853 110.2066 108.093 107.9798 107.913 121.9176 119.5241 118.5555 121.778 119.6491 118.5717 119.6051 118.5166 121.8779 119.5178 118.5578 121.9243 119.6482 120.0075 120.3442 119.8698 119.7435 120.3863 119.7503 119.8386 120.4111 119.6712 119.8584 120.4703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 2 3 2 18 19 18 8 8 8 1 13 1 -1 -1 -2 179.4656 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 181.4342 180.8646 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 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 4 4 4 22 22 22 23 23 23 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 1 1 6 6 1 1 7 7 6 6 28 28 7 7 29 29 9 9 30 30 10 10 31 31 12 12 32 32 13 13 33 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 14 7 15 11 22 23 11 22 23 11 22 23 9 12 9 12 9 12 10 13 10 13 10 13 18 19 24 18 19 24 18 19 24 25 26 27 25 26 27 25 26 27 1 14 1 14 16 28 16 28 1 15 1 15 17 29 17 29 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 3.4335 -176.3912 -3.4198 176.0752 60.7292 -61.6492 -177.113 -63.6149 174.0068 58.543 175.8479 53.4696 -61.9943 -130.6652 50.7827 -6.3191 175.1287 112.9801 -65.5721 130.4972 -50.1829 6.3184 -174.3617 -110.3575 68.9624 177.4012 51.2451 -66.0303 -64.0293 169.8146 52.5391 56.0852 -70.0709 172.6536 -61.3328 59.26 178.8096 60.8664 -178.5408 -58.9912 176.6601 -62.7471 56.8025 1.7991 -178.3886 -179.5926 0.2196 178.4446 -2.1741 -0.1775 179.2038 -1.8354 178.7079 178.8149 -0.6417 -178.5849 1.0115 0.7668 -179.6367 179.7901 -0.4269 -0.0361 179.7468 -179.414 0.702 0.0854 -179.7987 -0.0465 -179.9151 -179.4336 0.6978 -0.3399 179.4588 -179.9406 -0.1419 -0.197 179.7663 -179.9724 -0.0091 0.3726 -179.7095 -179.7474 0.1705 0.2374 -179.7257 -179.8945 0.1424 -0.2487 179.8339 179.9539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13226 0.85935 0.94429 0.90536 1.00374 1.20088 1.25867 0.16213 0.35702 0.43121 1.16039 0.82959 0.95141 0.74143 0.82102 0.85054 1.06372 0.19538 0.19356 0.14691 1.16037 0.82961 0.94907 0.73990 1.01852 0.89231 0.83011 0.15792 0.18310 0.20111 1.17433 0.81367 0.72078 0.60701 0.88476 0.84392 0.86236 0.01629 -0.04987 0.04069 1.17427 0.81414 0.72179 0.65545 0.93074 0.89583 0.84045 0.19215 0.13977 0.05841 1.17424 0.81382 0.74213 0.37983 0.90577 0.89423 0.83846 -0.13357 -0.14335 0.17500 1.17423 0.81382 0.74012 0.39917 0.91791 0.88268 0.84065 -0.10754 -0.13212 0.16832 1.17429 0.81391 0.72993 0.62896 0.89457 0.90876 0.85994 0.05974 0.06265 0.02248 1.17437 0.81371 0.77077 0.35399 0.86421 0.86147 0.83847 -0.04384 0.11068 0.15878 1.17437 0.81370 0.77044 0.36219 0.77077 0.94979 0.84208 0.04525 0.02015 0.15938 1.17419 0.81431 0.72196 0.70485 0.93413 0.89900 0.89666 0.22635 0.17638 0.17102 1.17432 0.81398 0.75067 0.53041 0.92940 0.90672 0.80434 0.02387 0.22193 0.22445 1.17433 0.81395 0.75274 0.54506 0.91472 0.92271 0.79942 0.03282 0.15546 0.22637 1.17431 0.81402 0.75058 0.55067 0.91055 0.92290 0.80994 0.04363 0.16595 0.22719 1.17431 0.81402 0.75040 0.54701 0.92303 0.91007 0.81141 0.02463 0.18706 0.22735 1.17435 0.81410 0.75044 0.53813 0.93460 0.89792 0.79978 0.10145 0.07599 0.19999 1.17435 0.81410 0.75103 0.53786 0.94199 0.89174 0.79864 0.16589 0.02179 0.19669 1.17453 0.81367 0.77593 0.30510 0.80565 0.82139 0.93560 0.21826 0.19994 0.13372 1.17454 0.81364 0.77849 0.31945 0.91021 0.84003 0.80814 0.14296 0.20269 0.21644 1.17439 0.81410 0.75581 0.54163 0.94662 0.88969 0.78331 0.11784 0.00796 0.18899 1.17439 0.81410 0.75586 0.54285 0.92702 0.90937 0.78302 0.03784 0.08561 0.18934 0.51595 0.28061 0.51334 0.25480 0.49009 0.20772 0.51230 0.24885 0.51170 0.24649 0.51378 0.26123 0.51989 0.24804 0.51701 0.24189 0.51284 0.21654 0.51323 0.21720 0.51851 0.24762 0.51806 0.24540 0.51734 0.24364 0.51759 0.24422 2.7667 -0.9897 -3.6091 4.6540 -113.5391 -119.5967 -132.7152 13.2612 1.8924 -6.4039 8.4113 2.3536 -10.7649 13.2612 1.8924 -6.4039 45.1434 -39.4913 -30.4592 31.1962 -47.8213 5.5642 -0.9100 -1.6413 16.9973 -4.0503 -2964.9763 -2009.1299 -1381.9860 114.2171 48.1148 157.6196 19.5548 23.0880 18.4358 -911.3814 -792.9872 -541.2600 -25.0731 -17.8605 -16.1981 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 0 260.2053999999998 AuxInfo=1/0/N:11,5,16,17,20,21,12,13,14,15,18,19,8,6,7,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.3,19.1,20.1/rA:35ON1N1CCC3C3CC3C3CC3C3C3C3C3C3C2C2C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s6;s1s7;s5;s6;s7;s9;s10;s12;s13;s2s8;s3s8;s14s16;s15s17;s5;s5;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.017702 0.000000 6.221217 4.413712 0.000000 2.998565 3.591351 3.653349 0.000000 4.240041 5.023537 3.708899 1.566730 0.000000 2.478955 3.760147 5.005322 1.539892 2.559162 0.000000 2.486095 3.743681 4.036761 1.537333 2.561595 2.539340 0.000000 4.026325 2.670741 2.670709 1.619289 2.571779 2.517558 2.585878 0.000000 1.406050 3.948543 6.067005 2.585205 3.740337 1.415430 2.859019 3.573032 0.000000 1.410924 3.931232 5.333358 2.581055 3.740478 2.852869 1.416778 3.617417 2.422314 0.000000 4.324283 6.182950 5.128848 2.596296 1.541806 3.084391 3.117993 3.982185 3.916350 3.940259 0.000000 3.735567 4.472127 5.543070 2.577264 3.064108 1.419837 3.874036 3.111218 2.416981 4.268591 3.577339 0.000000 3.741511 4.458566 3.634260 2.580388 3.070815 3.877083 1.420439 3.236844 4.274402 2.416971 3.629702 5.120727 0.000000 2.376429 4.773545 7.330682 3.892844 4.911544 2.474872 4.268101 4.730604 1.412647 3.675572 4.934720 2.811051 5.679290 0.000000 2.374778 4.750484 6.119085 3.889835 4.914091 4.259948 2.477442 4.801567 3.669903 1.411384 4.971210 5.671500 2.813684 4.745568 0.000000 4.209903 5.216559 6.894433 3.882658 4.407994 2.472507 5.007712 4.384248 2.806925 5.094389 4.662767 1.408234 6.342780 2.441509 6.431762 0.000000 4.210192 5.193450 4.690867 3.883532 4.415985 5.005855 2.471907 4.512839 5.093769 2.802761 4.722972 6.339539 1.408862 6.434208 2.440122 7.465019 0.000000 3.802242 1.191385 3.486156 2.562928 3.896344 2.991301 2.997413 1.479460 3.554232 3.556856 5.149686 3.702074 3.727255 4.575740 4.585116 4.689159 4.713520 0.000000 5.176540 3.483057 1.192172 2.604880 2.972920 3.865304 3.188134 1.478941 4.926686 4.438987 4.461859 4.431010 3.181678 6.160337 5.392004 5.763085 4.398237 2.429330 0.000000 3.677992 5.346891 7.688088 4.399430 5.181891 2.859835 5.165377 5.060072 2.436185 4.854470 5.250505 2.442141 6.576806 1.406040 6.040755 1.416723 7.504407 5.060620 6.513256 0.000000 3.678076 5.321153 5.847794 4.399238 5.188552 5.160987 2.862077 5.166754 4.851775 2.434443 5.304157 6.572010 2.444586 6.042498 1.406538 7.504007 1.415754 5.079385 5.373925 7.274918 0.000000 4.935204 5.284734 3.868702 2.196329 1.107618 2.809066 3.509712 2.723882 4.161538 4.640262 2.178604 2.776681 4.083100 5.148076 5.898681 4.093326 5.462522 4.128177 3.149004 5.120920 6.242754 0.000000 4.915919 5.293791 3.030420 2.193588 1.105256 3.507846 2.785775 2.795286 4.630634 4.134991 2.175191 4.088218 2.753471 5.889717 5.119859 5.464174 4.069871 4.151651 2.613714 6.237679 5.094281 1.767259 0.000000 4.622598 3.179340 3.159407 2.201093 2.798846 2.625114 3.505381 1.109612 3.849531 4.467013 4.205054 2.662891 4.251874 4.785387 5.746383 3.880697 5.573690 2.097810 2.088504 4.797139 6.211750 2.498150 3.191097 0.000000 4.081515 6.309394 5.899979 2.878288 2.200164 2.770539 3.540383 4.318886 3.453130 4.067747 1.104229 3.047651 4.361805 4.224287 5.184704 3.891973 5.417541 5.354091 5.086980 4.412124 5.772867 2.542465 3.103348 4.387973 0.000000 4.026430 6.293552 5.376783 2.856767 2.195818 3.462739 2.788339 4.349635 3.984634 3.441466 1.104274 4.274969 3.116468 5.086156 4.236291 5.314510 3.970836 5.351615 4.761259 5.663297 4.464634 3.104094 2.546390 4.809551 1.787769 0.000000 5.422298 7.129927 5.501720 3.548605 2.184858 4.088445 4.101334 4.755504 4.985639 4.994853 1.104535 4.359564 4.377979 5.929871 5.944861 5.404083 5.428906 6.042683 5.015012 6.111809 6.134940 2.512091 2.494981 4.871868 1.786698 1.785977 0.000000 4.646252 4.837071 5.125747 2.778984 2.831402 2.180574 4.267135 3.026682 3.418077 4.950217 3.553578 1.097129 5.326938 3.907976 6.357810 2.159602 6.653828 3.917532 4.120012 3.428233 7.095433 2.173157 3.757741 2.306076 3.200444 4.436491 4.126147 0.000000 4.652249 4.821512 2.849398 2.787007 2.847686 4.275870 2.180301 3.162535 4.959166 3.416919 3.617293 5.332741 1.094495 6.367826 3.907979 6.661191 2.158182 3.941254 2.669126 7.103380 3.427409 3.751372 2.167488 4.090714 4.517695 3.295713 4.156015 5.312999 0.000000 2.547081 5.282136 8.158995 4.745226 5.823107 3.447759 4.839122 5.600052 2.160403 3.955199 5.737353 3.904278 6.200201 1.093805 4.758548 3.446574 6.754183 5.271172 7.001761 2.190379 6.138406 6.159027 6.756861 5.759428 5.032443 5.729498 6.746750 5.001326 7.006192 0.000000 2.541787 5.260543 7.144290 4.740548 5.823101 4.827485 3.450031 5.655309 3.945030 2.159716 5.765130 6.189367 3.906876 4.754456 1.093797 6.748818 3.445627 5.277022 6.368416 6.133284 2.191305 6.767479 6.129126 6.540560 5.822340 5.026399 6.757390 6.994268 5.001313 4.515353 0.000000 5.304310 5.998161 7.474102 4.749978 5.074031 3.458239 5.990653 5.093134 3.901426 6.167005 5.333276 2.173213 7.279436 3.435622 7.516530 1.094538 8.458073 5.464014 6.393040 2.184463 8.562510 4.552492 6.108331 4.399439 4.542001 6.105400 5.923598 2.480144 7.500540 4.359695 7.842940 0.000000 5.304526 5.972766 4.861602 4.750570 5.082367 5.989166 3.456196 5.232723 6.166448 3.897163 5.399294 7.276336 2.170875 7.518858 3.434841 8.457815 1.094458 5.490279 4.833459 8.562730 2.183973 6.102055 4.530771 6.289302 6.209008 4.639352 5.951702 7.492884 2.475319 7.848202 4.359771 9.422467 0.000000 4.545449 6.197906 8.744749 5.494238 6.242769 3.954696 6.224522 6.107672 3.429135 5.811978 6.231789 3.437520 7.640386 2.169705 6.914417 2.185457 8.519853 6.024537 7.567617 1.094874 8.202654 6.131712 7.310307 5.789306 5.323318 6.641475 7.044393 4.333791 8.191467 2.528542 6.883649 2.523903 9.589695 0.000000 4.544581 6.170294 6.736495 5.494080 6.249867 6.219445 3.956969 6.218526 5.807955 3.427732 6.288184 7.635124 3.439751 6.914928 2.170391 8.518916 2.185242 6.044439 6.353516 8.201770 1.094906 7.315659 6.104751 7.277739 6.755612 5.380429 7.069499 8.183395 4.332583 6.887352 2.530134 9.588968 2.524580 9.082920 0.000000 0.4318092 0.3099632 0.2564784 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= 234 234 234 234 234 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= 11935 NPrTT= 61908 LenC2= 11011 LenP2D= 36621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -877.491097942377 -877.458090361474 0.033007580903 -877.670072126694 -0.211981765220 -877.737355992143 -0.067283865449 -877.800327475730 -0.062971483587 -877.807715293597 -0.007387817867 -877.808826128276 -0.001110834679 -877.808847036330 -0.000020908054 -877.808849632829 -0.000002596498 -877.808740094047 0.000109538781 -877.808740181327 -0.000000087279 -877.808740512803 -0.000000331477 -877.808740814850 -0.000000302047 -877.808740858070 -0.000000043220 -877.808740864188 -0.000000006118 -877.808740864511 -0.000000000323 -877.808740864520 -0.000000000010 -877.808740864583 -0.000000000063 -877.808740865 18 8.742858142522e+02 -5.258267833943e+03 1.897371991931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08848914e+00 -3.89391777e-01 -1.41993712e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 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 0.000496531 -0.001916360 0.002105524 0.002122081 -0.028191254 0.080758956 -0.072017367 0.042819608 -0.015803893 0.000904445 0.005106442 -0.003637711 -0.004598531 0.007967905 -0.003098015 -0.000873737 -0.003353494 -0.000436728 0.001688202 -0.002634894 -0.000467361 0.012496728 0.013020871 -0.003373253 0.008172594 -0.008620644 0.005606980 -0.001697213 -0.011705219 0.006099585 0.001625894 -0.004784006 -0.004653949 -0.002861534 0.005055828 -0.001205856 -0.002465165 0.007226696 -0.004084621 -0.001488425 0.000334495 -0.000004935 0.000436738 0.001130117 -0.000107557 0.009536750 0.006335064 -0.002502624 -0.011225942 0.000516843 -0.002212639 0.000323920 0.026479085 -0.069719813 0.063558928 -0.034106371 0.014491019 0.012199327 -0.002133495 0.001709935 -0.008878241 -0.008265068 0.002138575 -0.000071768 0.000082611 0.000668692 0.002636946 -0.000510384 0.001276857 -0.010877143 -0.009593923 0.000985117 0.004519103 -0.000470150 0.000405971 -0.003366856 -0.002723930 0.000720523 -0.000919490 0.002780948 -0.004812409 0.000227422 0.003411681 -0.001602141 -0.001305966 0.000780672 -0.000253625 -0.000996719 -0.002615736 0.001082891 0.002412886 -0.001839677 0.001067077 0.003109162 0.002882834 -0.001173923 -0.003664267 0.000825784 -0.001080902 0.003016873 -0.000863357 0.000544167 -0.002176165 -0.002429524 0.000570086 0.080758956 0.016195141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.820498542316 -877.820581165958 -0.000082623642 -877.820582228183 -0.000001062225 -877.820582434628 -0.000000206445 -877.820582735278 -0.000000300649 -877.820582748796 -0.000000013518 -877.820582750570 -0.000000001774 -877.820582750679 -0.000000000108 -877.820582750760 -0.000000000082 -877.820582750747 0.000000000013 -877.820582751 10 8.732706817250e+02 -5.212513118334e+03 1.875114930843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.823460 -14.040057 -14.033864 -10.007325 -9.986168 -9.982832 -9.977036 -9.975188 -9.968410 -9.940892 -9.937017 -9.929028 -9.926388 -9.922824 -9.922369 -9.922362 -9.921700 -9.920990 -9.918840 -9.916052 -9.895866 -1.010710 -0.867319 -0.853387 -0.816606 -0.802473 -0.775473 -0.730492 -0.712749 -0.698020 -0.695015 -0.677523 -0.625628 -0.596276 -0.592713 -0.557962 -0.552515 -0.532218 -0.521042 -0.515995 -0.480731 -0.466448 -0.449801 -0.443719 -0.434356 -0.430493 -0.412437 -0.407937 -0.398915 -0.396142 -0.385040 -0.376287 -0.353609 -0.351710 -0.344929 -0.344392 -0.336264 -0.333134 -0.328221 -0.326396 -0.323448 -0.321481 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1.678771 1.912181 1.710089 1.829709 1.846767 1.787160 2.194483 1.992789 1.947978 2.168902 2.259449 2.519099 2.502074 2.391256 2.656178 2.073192 2.248176 1.962399 2.007929 2.071137 2.724406 2.425829 2.464153 2.386856 2.022175 2.837683 3.236881 3.151692 2.569000 3.308792 2.735656 2.780114 3.103715 3.203536 2.755614 2.872263 3.050799 2.893275 2.992439 2.893945 3.028839 2.969590 2.945798 3.144061 3.037403 2.902405 2.652579 2.763873 2.793518 2.723385 2.631751 2.663276 2.789762 2.822002 2.753835 2.716404 2.995943 2.887938 3.639171 3.164272 2.902479 3.694726 3.651958 3.006986 3.070744 3.081331 5.488952 57.409453 57.406826 57.414581 57.408228 57.408585 57.410070 57.403632 57.407837 57.410629 57.384493 57.388995 57.399789 57.392417 57.399225 57.404054 57.402995 57.386478 57.385896 80.059174 80.060531 105.841714 8.732706817250D+02 PT4442.600S Wed Mar 7 13:34:13 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N 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 -0.254908 0.046051 0.037991 0.086049 -0.423006 0.353431 0.302769 -0.155237 0.097379 0.091861 -0.718835 -0.380087 -0.337583 -0.369739 -0.369297 -0.286747 -0.294059 -0.183780 -0.206593 -0.220344 -0.219405 0.203438 0.231858 0.302188 0.238855 0.241806 0.224990 0.232067 0.241095 0.270620 0.269563 0.233863 0.236539 0.239015 0.238193 0.00000 -9.98283 -9.97704 -9.97519 -9.96841 -9.94089 -9.93702 -9.92903 -9.92639 -9.92282 -9.92237 -9.92236 -9.92170 -9.92099 -9.91884 -9.91605 -9.89587 -1.01071 -0.86732 -0.85339 -0.81661 -0.80247 -0.77547 -0.73049 -0.71275 -0.69802 -0.69502 -0.67752 -0.62563 -0.59628 -0.59271 -0.55796 -0.55251 -0.53222 -0.52104 -0.51599 -0.48073 -0.46645 -0.44980 -0.44372 -0.43436 -0.43049 -0.41244 -0.40794 -0.39892 -0.39614 -0.38504 -0.37629 -0.35361 -0.35171 -0.34493 -0.34439 -0.33626 -0.33313 -0.32822 -0.32640 -0.32345 -0.32148 -0.31552 -0.30959 -0.30906 -0.30559 -0.30248 -0.28897 -0.24836 -0.24516 -0.23962 -0.20303 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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 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 -18.82346 -14.04006 -14.03386 -10.00733 -9.98617 -9.98283 -9.97704 -9.97519 -9.96841 -9.94089 -9.93702 -9.92903 -9.92639 -9.92282 -9.92237 -9.92236 -9.92170 -9.92099 -9.91884 -9.91605 -9.89587 -1.01071 -0.86732 -0.85339 -0.81661 -0.80247 -0.77547 -0.73049 -0.71275 -0.69802 -0.69502 -0.67752 -0.62563 -0.59628 -0.59271 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-0.05588 -0.01313 -0.01446 -0.01227 0.00766 0.00912 -0.00616 -0.00868 0.06694 -0.08504 0.01885 0.00236 0.01028 -0.00384 -0.03254 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13228 0.85936 0.94422 0.90943 0.99243 1.19237 1.26392 0.17370 0.35911 0.44080 1.16048 0.82954 0.95837 0.76472 0.81532 0.83671 1.04260 0.21022 0.20966 0.15589 1.16047 0.82956 0.95598 0.76405 0.99102 0.88711 0.82183 0.16995 0.19558 0.21513 1.17441 0.81369 0.71971 0.63595 0.87276 0.82940 0.85367 0.03043 -0.04399 0.04141 1.17430 0.81415 0.72226 0.65913 0.93147 0.89170 0.83234 0.18177 0.14175 0.05677 1.17429 0.81386 0.74116 0.40953 0.89572 0.88985 0.82948 -0.12453 -0.15817 0.17813 1.17429 0.81385 0.73962 0.42961 0.90978 0.87548 0.83072 -0.11036 -0.14457 0.17179 1.17432 0.81392 0.73101 0.63018 0.89272 0.90711 0.84970 0.04794 0.06553 0.02575 1.17441 0.81375 0.76925 0.37283 0.85959 0.85085 0.83409 -0.05379 0.11171 0.16202 1.17441 0.81374 0.76874 0.38147 0.76162 0.94351 0.83752 0.03806 0.01961 0.16609 1.17422 0.81433 0.72140 0.71087 0.92988 0.89494 0.88766 0.22713 0.17681 0.16844 1.17435 0.81401 0.75009 0.54541 0.92143 0.90519 0.79690 0.02263 0.21085 0.23055 1.17436 0.81397 0.75219 0.56158 0.90874 0.92120 0.79097 0.02913 0.15957 0.23233 1.17434 0.81404 0.75007 0.55784 0.90231 0.92404 0.80449 0.04069 0.15787 0.23159 1.17433 0.81405 0.74994 0.55400 0.91639 0.90971 0.80559 0.01759 0.18254 0.23185 1.17438 0.81413 0.75060 0.54811 0.92656 0.89738 0.79092 0.09864 0.07600 0.20738 1.17438 0.81412 0.75141 0.54553 0.93815 0.88729 0.78923 0.15975 0.02052 0.20466 1.17460 0.81372 0.78070 0.33039 0.79020 0.80308 0.92312 0.22324 0.20557 0.11935 1.17462 0.81370 0.78292 0.34545 0.89174 0.82751 0.79352 0.14202 0.19871 0.22179 1.17442 0.81413 0.75576 0.55132 0.94012 0.88717 0.77596 0.11913 0.00647 0.19864 1.17442 0.81413 0.75566 0.55232 0.91986 0.90764 0.77587 0.04312 0.08122 0.19919 0.51573 0.28392 0.51460 0.25335 0.49978 0.19994 0.50948 0.25565 0.50912 0.25278 0.51034 0.26837 0.51742 0.25892 0.51569 0.24485 0.51074 0.22515 0.51101 0.22604 0.51540 0.25230 0.51521 0.24991 0.51485 0.24781 0.51502 0.24852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N 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 -0.267619 0.016476 0.009331 0.072572 -0.405646 0.350687 0.309801 -0.138174 0.105285 0.095220 -0.705681 -0.371408 -0.344054 -0.357279 -0.355998 -0.284085 -0.285047 -0.163962 -0.191985 -0.223103 -0.223426 0.200354 0.232043 0.300280 0.234866 0.238096 0.221291 0.223655 0.239463 0.264107 0.262943 0.232304 0.234879 0.237347 0.236466 0.00000 1.05411160e+00 -4.49653219e-01 -1.44865872e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6793 -1.1429 -3.6821 4.6950 -112.5360 -120.7189 -133.7339 13.7544 1.5278 -6.9248 9.7936 1.6107 -11.4043 13.7544 1.5278 -6.9248 44.8053 -45.3224 -32.9439 32.3399 -48.8855 7.4803 -2.4468 -3.7730 15.8874 -4.4069 -3015.1815 -2119.2784 -1407.8176 116.7898 39.3440 169.0865 9.6286 5.3466 2.8661 -940.0235 -817.9510 -568.2542 -28.3546 -25.0129 -19.9999 0 -877.8205828 5.614E-9 7.865E-5 7.2812826,1.1975057,-8.4787883,10.2260686,1.1358662,-5.1484397 C01 [X(C18H14N2O1)] 1.0541116 -0.4496532 -1.4486587 @ 0.000003872 0.000033875 -0.000002409 0.000035302 -0.000105328 0.000273697 -0.000271911 0.000137370 -0.000064991 -0.000011992 0.000271840 0.000128976 0.000042110 -0.000110777 -0.000121549 0.000031771 -0.000113994 0.000030400 -0.000041065 -0.000150138 0.000011926 0.000109930 -0.000214728 -0.000194440 -0.000052891 0.000022688 0.000002733 0.000015071 0.000028922 -0.000003186 -0.000026817 0.000084886 0.000090470 0.000058390 0.000053410 -0.000011887 -0.000045181 -0.000004824 -0.000011734 0.000075297 0.000048229 -0.000026620 -0.000071458 0.000011911 -0.000008833 -0.000077343 0.000045385 -0.000024602 0.000045729 0.000064287 -0.000015166 -0.000033099 0.000135374 -0.000184508 0.000216569 -0.000066500 0.000049484 -0.000082605 -0.000086020 0.000043023 0.000103804 -0.000034232 0.000048262 0.000012335 0.000030744 0.000001147 0.000019512 -0.000006728 0.000006538 -0.000037826 0.000010180 0.000027337 0.000006542 -0.000017427 -0.000008872 -0.000016403 -0.000040099 0.000001856 -0.000007902 0.000004731 -0.000036416 -0.000030821 -0.000008295 -0.000014250 0.000009539 0.000001066 -0.000000321 -0.000015371 -0.000012239 0.000008510 0.000026080 -0.000006184 0.000009750 0.000024367 -0.000015434 0.000000710 -0.000010750 -0.000028558 0.000009450 0.000013707 0.000027357 -0.000010752 -0.000016491 0.000009254 -0.000003732 260.2053999999998 AuxInfo=1/0/N:11,5,16,17,20,21,12,13,14,15,18,19,8,6,7,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.3,19.1,20.1/rA:35ON1N1CCC3C3CC3C3CC3C3C3C3C3C3C2C2C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s6;s1s7;s5;s6;s7;s9;s10;s12;s13;s2s8;s3s8;s14s16;s15s17;s5;s5;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000262450 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:11,5,16,17,20,21,12,13,14,15,18,19,8,6,7,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.3,19.1,20.1/rA:35ON1N1CCC3C3CC3C3CC3C3C3C3C3C3C2C2C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s6;s1s7;s5;s6;s7;s9;s10;s12;s13;s2s8;s3s8;s14s16;s15s17;s5;s5;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15939.inp" -scrdir="/scratch/" chk=000262450-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 000262450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000416 0.000118 0.082742 0.029242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.081174e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1586.3069213173 238 560 238 72 72 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 0 260.2053999999998 AuxInfo=1/0/N:11,5,16,17,20,21,12,13,14,15,18,19,8,6,7,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.3,19.1,20.1/rA:35ON1N1CCC3C3CC3C3CC3C3C3C3C3C3C2C2C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s6;s1s7;s5;s6;s7;s9;s10;s12;s13;s2s8;s3s8;s14s16;s15s17;s5;s5;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.017701 0.000000 6.221217 4.413712 0.000000 2.998565 3.591351 3.653349 0.000000 4.240040 5.023536 3.708899 1.566729 0.000000 2.478955 3.760148 5.005322 1.539892 2.559162 0.000000 2.486095 3.743681 4.036761 1.537333 2.561595 2.539340 0.000000 4.026324 2.670741 2.670710 1.619289 2.571778 2.517559 2.585878 0.000000 1.406050 3.948542 6.067005 2.585206 3.740337 1.415429 2.859020 3.573031 0.000000 1.410923 3.931232 5.333358 2.581056 3.740477 2.852869 1.416778 3.617418 2.422314 0.000000 4.324283 6.182950 5.128848 2.596295 1.541806 3.084391 3.117993 3.982184 3.916350 3.940259 0.000000 3.735567 4.472127 5.543070 2.577265 3.064108 1.419837 3.874037 3.111218 2.416981 4.268592 3.577339 0.000000 3.741511 4.458566 3.634260 2.580388 3.070815 3.877084 1.420439 3.236845 4.274403 2.416972 3.629702 5.120728 0.000000 2.376428 4.773545 7.330682 3.892844 4.911544 2.474871 4.268101 4.730604 1.412647 3.675571 4.934720 2.811052 5.679290 0.000000 2.374778 4.750483 6.119084 3.889835 4.914090 4.259948 2.477441 4.801567 3.669903 1.411383 4.971210 5.671500 2.813684 4.745567 0.000000 4.209903 5.216558 6.894433 3.882658 4.407994 2.472506 5.007712 4.384247 2.806924 5.094389 4.662767 1.408234 6.342780 2.441509 6.431762 0.000000 4.210192 5.193450 4.690867 3.883532 4.415985 5.005855 2.471907 4.512839 5.093769 2.802762 4.722972 6.339540 1.408862 6.434208 2.440122 7.465019 0.000000 3.802241 1.191385 3.486156 2.562928 3.896343 2.991301 2.997413 1.479460 3.554232 3.556856 5.149686 3.702074 3.727256 4.575739 4.585115 4.689158 4.713520 0.000000 5.176540 3.483057 1.192172 2.604881 2.972920 3.865305 3.188134 1.478942 4.926687 4.438988 4.461859 4.431011 3.181679 6.160337 5.392004 5.763085 4.398237 2.429330 0.000000 3.677992 5.346891 7.688089 4.399430 5.181891 2.859835 5.165377 5.060072 2.436185 4.854470 5.250505 2.442141 6.576806 1.406041 6.040755 1.416723 7.504407 5.060620 6.513257 0.000000 3.678076 5.321153 5.847793 4.399237 5.188552 5.160987 2.862076 5.166753 4.851775 2.434443 5.304156 6.572010 2.444585 6.042498 1.406538 7.504006 1.415753 5.079384 5.373925 7.274918 0.000000 4.935204 5.284734 3.868702 2.196329 1.107619 2.809066 3.509712 2.723882 4.161538 4.640262 2.178604 2.776681 4.083100 5.148076 5.898681 4.093325 5.462523 4.128176 3.149004 5.120920 6.242754 0.000000 4.915919 5.293790 3.030419 2.193588 1.105256 3.507846 2.785776 2.795286 4.630634 4.134991 2.175192 4.088218 2.753471 5.889717 5.119859 5.464174 4.069871 4.151651 2.613714 6.237679 5.094281 1.767259 0.000000 4.622598 3.179340 3.159408 2.201093 2.798845 2.625114 3.505382 1.109611 3.849530 4.467014 4.205053 2.662891 4.251875 4.785386 5.746382 3.880696 5.573691 2.097810 2.088504 4.797139 6.211750 2.498149 3.191097 0.000000 4.081515 6.309393 5.899979 2.878288 2.200165 2.770539 3.540383 4.318886 3.453130 4.067746 1.104229 3.047650 4.361805 4.224286 5.184704 3.891973 5.417541 5.354090 5.086980 4.412123 5.772866 2.542465 3.103348 4.387972 0.000000 4.026430 6.293552 5.376783 2.856767 2.195818 3.462739 2.788340 4.349635 3.984634 3.441466 1.104274 4.274969 3.116468 5.086156 4.236291 5.314510 3.970837 5.351615 4.761260 5.663297 4.464634 3.104095 2.546391 4.809551 1.787769 0.000000 5.422298 7.129927 5.501720 3.548605 2.184858 4.088445 4.101334 4.755504 4.985640 4.994853 1.104535 4.359564 4.377980 5.929871 5.944861 5.404083 5.428907 6.042682 5.015012 6.111809 6.134939 2.512091 2.494982 4.871868 1.786699 1.785978 0.000000 4.646252 4.837070 5.125747 2.778984 2.831403 2.180575 4.267135 3.026681 3.418077 4.950217 3.553578 1.097128 5.326938 3.907976 6.357810 2.159602 6.653828 3.917531 4.120012 3.428233 7.095432 2.173157 3.757741 2.306075 3.200445 4.436491 4.126147 0.000000 4.652248 4.821512 2.849397 2.787006 2.847685 4.275870 2.180300 3.162535 4.959165 3.416919 3.617293 5.332741 1.094495 6.367826 3.907979 6.661190 2.158182 3.941254 2.669126 7.103380 3.427408 3.751372 2.167488 4.090714 4.517695 3.295713 4.156015 5.312999 0.000000 2.547081 5.282135 8.158996 4.745226 5.823107 3.447758 4.839122 5.600052 2.160403 3.955198 5.737353 3.904279 6.200201 1.093805 4.758547 3.446574 6.754183 5.271171 7.001761 2.190379 6.138406 6.159027 6.756861 5.759428 5.032443 5.729498 6.746751 5.001327 7.006192 0.000000 2.541786 5.260543 7.144290 4.740548 5.823101 4.827485 3.450031 5.655309 3.945031 2.159716 5.765130 6.189368 3.906876 4.754456 1.093798 6.748818 3.445627 5.277022 6.368416 6.133284 2.191306 6.767479 6.129126 6.540560 5.822339 5.026399 6.757391 6.994268 5.001312 4.515352 0.000000 5.304310 5.998160 7.474101 4.749978 5.074030 3.458238 5.990653 5.093133 3.901425 6.167004 5.333276 2.173212 7.279436 3.435622 7.516529 1.094538 8.458073 5.464013 6.393040 2.184463 8.562510 4.552491 6.108331 4.399438 4.542001 6.105400 5.923598 2.480144 7.500539 4.359695 7.842939 0.000000 5.304526 5.972766 4.861601 4.750570 5.082366 5.989167 3.456196 5.232723 6.166448 3.897163 5.399294 7.276336 2.170875 7.518858 3.434841 8.457815 1.094458 5.490279 4.833459 8.562730 2.183973 6.102055 4.530771 6.289302 6.209008 4.639352 5.951701 7.492883 2.475318 7.848202 4.359771 9.422466 0.000000 4.545450 6.197906 8.744750 5.494239 6.242769 3.954696 6.224523 6.107672 3.429135 5.811978 6.231789 3.437521 7.640386 2.169706 6.914417 2.185457 8.519854 6.024537 7.567617 1.094874 8.202654 6.131712 7.310307 5.789306 5.323318 6.641475 7.044394 4.333791 8.191467 2.528542 6.883649 2.523902 9.589696 0.000000 4.544582 6.170294 6.736494 5.494081 6.249866 6.219445 3.956969 6.218527 5.807956 3.427732 6.288184 7.635125 3.439751 6.914929 2.170392 8.518916 2.185242 6.044439 6.353517 8.201770 1.094907 7.315659 6.104751 7.277739 6.755612 5.380430 7.069500 8.183396 4.332582 6.887352 2.530135 9.588968 2.524580 9.082920 0.000000 C18H14N2O 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 0 260.2053999999998 AuxInfo=1/0/N:11,5,16,17,20,21,12,13,14,15,18,19,8,6,7,9,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.3,19.1,20.1/rA:35ON1N1CCC3C3CC3C3CC3C3C3C3C3C3C2C2C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s6;s1s7;s5;s6;s7;s9;s10;s12;s13;s2s8;s3s8;s14s16;s15s17;s5;s5;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4318093 0.3099632 0.2564784 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= 11935 NPrTT= 61908 LenC2= 11011 LenP2D= 36621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -877.518936432462 -877.447176505853 0.071759926609 -877.672947708555 -0.225771202702 -877.740477402833 -0.067529694278 -877.808979953416 -0.068502550583 -877.819584481895 -0.010604528480 -877.820584635778 -0.001000153883 -877.820605323120 -0.000020687341 -877.820608168258 -0.000002845138 -877.820556226746 0.000051941512 -877.820555284992 0.000000941754 -877.820556776165 -0.000001491174 -877.820556929822 -0.000000153656 -877.820556970819 -0.000000040997 -877.820556982189 -0.000000011370 -877.820556982511 -0.000000000322 -877.820556982542 -0.000000000031 -877.820556982562 -0.000000000020 -877.820556983 18 8.732707166220e+02 -5.212513140223e+03 1.875114945301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295712. 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= 28441 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= 1.20D-14 1.00D-09 XBig12= 5.03D+02 9.13D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.43D+02 1.92D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.18D+00 7.54D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.18D-03 4.23D-03. 81 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.76D-07 3.15D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.74D-11 5.52D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.93D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.629 -2.003 199.418 7.208 19.241 134.041 478.970 13.455 418.698 24.530 73.770 228.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3768.900S Wed Mar 7 13:50:12 2018 -18.82346 -14.04006 -14.03386 -10.00732 -9.98616 -9.98283 -9.97703 -9.97520 -9.96840 -9.94088 -9.93702 -9.92902 -9.92639 -9.92282 -9.92237 -9.92236 -9.92171 -9.92100 -9.91884 -9.91606 -9.89587 -1.01071 -0.86732 -0.85338 -0.81660 -0.80247 -0.77547 -0.73049 -0.71275 -0.69802 -0.69502 -0.67752 -0.62563 -0.59627 -0.59271 -0.55796 -0.55251 -0.53222 -0.52104 -0.51599 -0.48073 -0.46645 -0.44979 -0.44372 -0.43436 -0.43049 -0.41244 -0.40794 -0.39892 -0.39614 -0.38504 -0.37629 -0.35361 -0.35171 -0.34493 -0.34439 -0.33627 -0.33314 -0.32822 -0.32640 -0.32345 -0.32148 -0.31552 -0.30959 -0.30906 -0.30559 -0.30248 -0.28897 -0.24836 -0.24515 -0.23963 -0.20303 -0.07338 -0.06250 -0.05538 -0.05084 -0.03650 -0.03148 -0.02248 -0.00903 0.04030 0.04681 0.07513 0.07576 0.07826 0.08493 0.09119 0.10411 0.11176 0.11978 0.12323 0.12738 0.12952 0.13228 0.13955 0.14644 0.15223 0.15426 0.16311 0.16731 0.17469 0.17903 0.18306 0.19027 0.20160 0.20280 0.20492 0.21138 0.22659 0.23708 0.24279 0.24529 0.24891 0.26084 0.26170 0.27098 0.27398 0.28404 0.29345 0.29440 0.30163 0.31090 0.31522 0.32416 0.33432 0.34366 0.34651 0.35155 0.35241 0.35666 0.35965 0.36888 0.37634 0.37951 0.38742 0.38873 0.39049 0.39797 0.40204 0.40611 0.41406 0.41885 0.42402 0.42803 0.44808 0.45210 0.46995 0.47488 0.48116 0.49380 0.49833 0.50170 0.51363 0.52287 0.52963 0.55301 0.55984 0.57183 0.58046 0.58888 0.59177 0.60204 0.60637 0.61347 0.61873 0.63086 0.63764 0.64584 0.66067 0.67475 0.68533 0.69351 0.70256 0.70719 0.73000 0.76334 0.78221 0.80521 0.82676 0.84299 0.86819 0.87684 0.90081 0.90688 0.92982 0.94776 0.95810 0.96644 0.97133 0.97601 0.99226 0.99565 1.02876 1.03805 1.05876 1.08222 1.10222 1.11420 1.12721 1.13309 1.14903 1.15444 1.16667 1.18570 1.21025 1.22324 1.26811 1.28477 1.32258 1.33762 1.34994 1.36757 1.40211 1.44224 1.49703 1.50993 1.78387 22.27397 22.39700 22.42747 22.52425 22.54123 22.55609 22.57237 22.57395 22.59291 22.61523 22.64187 22.65808 22.66531 22.67102 22.68930 22.75387 22.77171 22.78742 31.47568 31.47937 41.54902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N 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 -0.267679 0.016441 0.009381 0.072377 -0.405726 0.350637 0.309620 -0.137982 0.105467 0.095629 -0.705731 -0.371341 -0.344024 -0.357274 -0.356148 -0.284232 -0.285130 -0.163920 -0.192120 -0.223071 -0.223383 0.200391 0.232069 0.300272 0.234870 0.238126 0.221307 0.223607 0.239474 0.264122 0.262965 0.232345 0.234868 0.237340 0.236456 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 O N N C C C C C C C C C C C C C C C C C C -0.267679 0.016441 0.009381 0.072377 0.026733 0.350637 0.309620 0.162290 0.105467 0.095629 -0.011428 -0.147734 -0.104551 -0.093152 -0.093183 -0.051888 -0.050262 -0.163920 -0.192120 0.014269 0.013073 0.00000 -1.02801503e+00 -2.68695094e-01 1.51118313e+00 2.54629382e+02 -2.00266294e+00 1.99418046e+02 7.20800031e+00 1.92408865e+01 1.34040549e+02 -10.2620 -0.0008 -0.0003 0.0005 4.0164 7.1239 34.1723 49.1545 74.9920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0029 49.1319 74.9782 76.2381 103.4491 115.9373 124.4116 135.7531 177.1643 199.3784 223.2437 238.2009 257.8971 288.5814 321.4107 328.0601 358.4898 366.5987 374.1609 413.6993 439.9677 461.9535 473.0858 510.8844 532.2031 538.8981 561.1323 565.5287 608.9156 632.0502 658.8127 684.6896 726.8290 736.9891 760.7981 766.8992 772.1782 786.3493 845.7517 860.8598 867.2075 879.1512 906.5491 924.6324 946.2837 949.7308 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