Gaussian 09 GINC-KIMIK2028 CBGUSER 000144797 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:10,17,16,14,15,12,13,8,9,6,4,11,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s1s5;s4;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s1;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9208.inp" -scrdir="/scratch/" chk=000144797.chk nprocshared=4 mem=7GB #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 000144797 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 7 17 3 5 11 6 8 10 6 7 18 9 9 19 20 21 22 23 12 13 14 24 15 25 16 26 16 27 28 29 30 31 1.3628 1.426 1.2529 1.4001 1.4055 1.3949 1.3949 1.4914 1.3949 1.3948 1.0877 1.3948 1.3949 1.0868 1.0866 1.0953 1.0953 1.0946 1.3912 1.3915 1.3949 1.0867 1.3949 1.0868 1.3949 1.0861 1.3948 1.0861 1.0861 1.0945 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 2 6 6 8 2 2 6 4 4 5 1 1 5 4 4 9 7 7 8 4 4 4 21 21 22 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 29 29 30 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 5 11 8 10 10 6 7 7 5 18 18 5 9 9 9 19 19 8 20 20 21 22 23 22 23 23 12 13 13 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 29 30 31 30 31 31 117.0061 109.9121 109.9326 119.9941 120.0173 119.9886 119.3948 120.6014 120.0038 119.9995 120.0992 119.9013 120.7858 119.215 119.9992 120.0064 120.7023 119.2912 119.997 120.4064 119.5965 111.096 111.2194 110.0648 106.9904 108.7257 108.6427 119.7557 119.7442 120.5001 119.7563 120.7225 119.5212 119.7395 120.7228 119.5377 119.9999 120.0051 119.995 120.0138 119.9956 119.9906 119.9903 120.0072 120.0025 110.7048 110.4898 108.2438 110.0797 108.6111 108.6458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 7 5 3 3 2 2 8 8 10 10 6 6 10 10 6 6 6 8 8 8 2 2 7 7 2 2 6 6 1 1 5 5 4 4 19 19 3 3 13 13 3 3 12 12 11 11 24 24 11 11 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 17 17 17 3 5 5 11 11 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 9 29 30 31 11 6 7 12 13 5 18 5 18 9 19 9 19 21 22 23 21 22 23 4 18 4 18 1 9 1 9 8 20 8 20 7 20 7 20 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -90.0015 90.0178 60.3821 -61.8303 179.3176 179.9924 89.9933 -89.988 90.007 -89.9728 -0.0092 -179.9359 179.9815 0.0547 0.0092 179.8727 -179.9815 -0.1179 32.1026 151.1655 -88.3778 -147.9068 -28.8439 91.6128 -179.9823 -0.0554 -0.0009 179.926 0.0115 179.9921 -179.9697 0.0109 179.97 0.0583 -0.0109 -179.9226 0.0009 179.9133 -179.8646 0.0478 -179.9853 0.0544 -0.0056 -179.966 179.9862 -0.0231 0.0065 179.9972 0.0023 -179.9921 179.9632 -0.0313 -0.0041 179.9978 -179.995 0.007 0.0 -179.9977 179.9944 -0.0033 0.0009 179.9986 179.999 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7603 LenP2D= 24890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.84D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00448 0.00607 0.00941 0.01643 0.01969 0.02102 0.02121 0.02140 0.02144 0.02156 0.02159 0.02160 0.02163 0.02166 0.02167 0.02179 0.02186 0.02205 0.02284 0.02334 0.02426 0.03104 0.07222 0.07255 0.07663 0.10360 0.10528 0.14097 0.15470 0.15863 0.15931 0.15993 0.16000 0.16002 0.16003 0.16011 0.16033 0.16077 0.16136 0.16227 0.16850 0.19889 0.21956 0.22090 0.22400 0.23404 0.23495 0.24139 0.24971 0.25368 0.27106 0.31352 0.31955 0.33839 0.34149 0.34194 0.34262 0.34364 0.34485 0.34726 0.34964 0.35170 0.35196 0.35201 0.35241 0.35262 0.35270 0.35836 0.36821 0.40690 0.41568 0.42399 0.42575 0.42749 0.44003 0.46149 0.46471 0.46572 0.46652 0.47287 0.47320 0.49822 0.50555 0.51390 0.75006 0.84678 RFO step: Lambda=-7.30686162D-08. 1 2 3 0.00121101 0.00000224 0.00000000 0.00000210 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.62819 2.77855 2.48162 2.68795 2.70643 2.64592 2.70291 2.86914 2.70805 2.71339 2.06874 2.69185 2.64350 2.07285 2.06747 2.08443 2.09093 2.09145 2.68498 2.69346 2.66523 2.06942 2.65953 2.06706 2.67373 2.07009 2.68087 2.07132 2.07058 2.08453 2.08439 2.08194 2.15916 2.00690 1.99748 2.05592 2.12624 2.10102 2.14503 2.06844 2.06971 2.13910 2.11310 2.03098 2.24768 1.96211 2.07339 2.11493 2.08562 2.08263 2.11331 2.04835 2.12152 1.94451 1.94334 1.94266 1.88129 1.88019 1.86844 2.00742 2.18814 2.08763 2.09977 2.06109 2.12233 2.08999 2.07566 2.11754 2.09431 2.09312 2.09575 2.10320 2.09131 2.08867 2.09147 2.09693 2.09478 1.93813 1.93784 1.81255 1.89626 1.93914 1.93964 -0.00176 3.13938 1.05860 -1.05320 -3.13912 -3.14128 0.00218 -3.14016 -3.14035 0.00116 -0.00042 3.14114 3.13961 -0.00202 0.00031 -3.14066 -3.13974 0.00247 0.03439 2.13526 -2.06461 -3.10881 -1.00793 1.07538 3.14135 -0.00021 0.00050 -3.14105 -0.00023 -3.14134 3.14065 -0.00046 -3.14082 0.00003 0.00037 3.14121 -0.00030 -3.14111 3.14068 -0.00014 3.14146 -0.00003 -0.00006 -3.14154 -3.14135 0.00063 0.00016 -3.14105 -0.00019 3.14154 3.14129 -0.00017 -0.00002 -3.14155 3.14118 -0.00035 0.00034 -3.14124 -3.14139 0.00022 -0.00023 3.14134 3.14130 -0.00031 0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00024 -0.00002 -0.00011 0.00000 -0.00002 -0.00003 -0.00010 0.00013 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00007 0.00004 -0.00005 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00001 0.00005 -0.00013 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00005 -0.00004 0.00003 -0.00008 0.00005 0.00011 -0.00012 0.00001 0.00001 -0.00006 0.00005 -0.00002 -0.00004 0.00006 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00010 -0.00004 0.00001 -0.00016 0.00015 0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00010 -0.00009 0.00004 -0.00006 0.00021 0.00001 -0.00124 -0.00100 0.00039 0.00060 0.00061 -0.00019 -0.00023 -0.00033 -0.00061 -0.00083 -0.00017 -0.00012 -0.00015 -0.00010 0.00014 0.00026 0.00013 0.00024 -0.00120 -0.00120 -0.00120 -0.00118 -0.00118 -0.00118 -0.00011 -0.00015 0.00000 -0.00004 0.00055 0.00029 0.00045 0.00019 -0.00044 -0.00045 -0.00022 -0.00024 0.00005 0.00007 -0.00007 -0.00005 -0.00015 -0.00020 0.00006 0.00001 0.00017 0.00007 -0.00007 -0.00017 -0.00005 -0.00008 0.00001 -0.00003 0.00006 -0.00011 0.00016 -0.00001 0.00004 0.00005 0.00007 0.00008 -0.00005 -0.00005 0.00012 0.00012 -0.00001 -0.00002 0.00010 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00006 -0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00006 -0.00006 -0.00001 0.00003 0.00001 -0.00006 0.00006 -0.00001 -0.00004 0.00009 -0.00004 0.00005 -0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00007 -0.00007 -0.00001 0.00001 -0.00002 -0.00040 -0.00048 0.00103 0.00098 0.00101 0.00023 0.00050 0.00052 0.00074 0.00088 0.00002 -0.00008 0.00023 0.00014 -0.00002 0.00005 -0.00023 -0.00016 -0.00285 -0.00292 -0.00292 -0.00263 -0.00270 -0.00270 -0.00001 0.00008 -0.00003 0.00006 -0.00006 0.00003 -0.00004 0.00004 0.00002 0.00004 -0.00005 -0.00003 0.00004 0.00002 -0.00003 -0.00005 0.00018 0.00013 0.00005 0.00000 -0.00014 -0.00008 0.00001 0.00007 -0.00005 0.00004 0.00001 0.00009 -0.00008 0.00010 -0.00013 0.00005 -0.00001 0.00001 -0.00010 -0.00008 0.00008 0.00006 -0.00010 -0.00012 -0.00003 0.00004 0.00033 -0.00004 -0.00015 0.00000 -0.00002 -0.00003 -0.00008 0.00011 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00008 0.00005 -0.00005 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00004 -0.00002 0.00007 -0.00015 0.00003 0.00001 -0.00002 0.00000 0.00014 -0.00007 -0.00008 0.00006 -0.00012 0.00006 0.00010 -0.00014 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00007 0.00004 -0.00001 -0.00011 0.00019 -0.00008 0.00006 -0.00018 0.00012 0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00003 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00001 -0.00009 -0.00002 -0.00002 -0.00007 0.00022 -0.00001 -0.00164 -0.00148 0.00142 0.00158 0.00162 0.00005 0.00028 0.00019 0.00013 0.00005 -0.00015 -0.00020 0.00008 0.00003 0.00012 0.00031 -0.00011 0.00008 -0.00405 -0.00412 -0.00412 -0.00381 -0.00388 -0.00388 -0.00012 -0.00007 -0.00003 0.00002 0.00049 0.00032 0.00041 0.00023 -0.00041 -0.00041 -0.00027 -0.00027 0.00009 0.00009 -0.00010 -0.00010 0.00003 -0.00007 0.00011 0.00001 0.00003 -0.00001 -0.00005 -0.00010 -0.00010 -0.00004 0.00001 0.00006 -0.00002 -0.00001 0.00003 0.00004 0.00003 0.00006 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 2.62817 2.77859 2.48196 2.68791 2.70628 2.64592 2.70289 2.86911 2.70796 2.71350 2.06872 2.69186 2.64349 2.07285 2.06746 2.08443 2.09096 2.09141 2.68505 2.69351 2.66518 2.06942 2.65949 2.06705 2.67373 2.07009 2.68087 2.07131 2.07057 2.08447 2.08443 2.08192 2.15923 2.00676 1.99750 2.05593 2.12623 2.10102 2.14518 2.06837 2.06964 2.13916 2.11299 2.03104 2.24779 1.96197 2.07343 2.11492 2.08562 2.08265 2.11329 2.04837 2.12152 1.94452 1.94335 1.94266 1.88123 1.88023 1.86843 2.00731 2.18833 2.08755 2.09983 2.06090 2.12245 2.09001 2.07565 2.11753 2.09429 2.09318 2.09572 2.10322 2.09135 2.08862 2.09148 2.09694 2.09477 1.93804 1.93782 1.81253 1.89619 1.93936 1.93963 -0.00340 3.13790 1.06002 -1.05162 -3.13750 -3.14123 0.00246 -3.13997 -3.14022 0.00121 -0.00057 3.14094 3.13969 -0.00199 0.00043 -3.14035 -3.13985 0.00255 0.03034 2.13114 -2.06873 -3.11262 -1.01181 1.07150 3.14123 -0.00028 0.00048 -3.14103 0.00027 -3.14102 3.14106 -0.00023 -3.14123 -0.00039 0.00011 3.14095 -0.00021 -3.14102 3.14058 -0.00023 3.14149 -0.00010 0.00005 -3.14154 -3.14131 0.00062 0.00011 -3.14115 -0.00029 3.14149 3.14130 -0.00011 -0.00003 -3.14156 3.14121 -0.00031 0.00036 -3.14119 -3.14142 0.00022 -0.00020 3.14135 3.14132 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.006801 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.156797e-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 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 7 17 3 5 11 6 8 10 6 7 18 9 9 19 20 21 22 23 12 13 14 24 15 25 16 26 16 27 28 29 30 31 1.3908 1.4703 1.3132 1.4224 1.4322 1.4002 1.4303 1.5183 1.433 1.4359 1.0947 1.4245 1.3989 1.0969 1.0941 1.103 1.1065 1.1067 1.4208 1.4253 1.4104 1.0951 1.4074 1.0938 1.4149 1.0954 1.4187 1.0961 1.0957 1.1031 1.103 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 2 6 6 8 2 2 6 4 4 5 1 1 5 4 4 9 7 7 8 4 4 4 21 21 22 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 29 29 30 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 5 11 8 10 10 6 7 7 5 18 18 5 9 9 9 19 19 8 20 20 21 22 23 22 23 23 12 13 13 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 29 30 31 30 31 31 123.7107 114.9871 114.4469 117.7957 121.8248 120.3795 122.9013 118.5128 118.5859 122.5615 121.072 116.3665 128.7828 112.4208 118.7964 121.1765 119.4975 119.326 121.084 117.362 121.5541 111.4122 111.3449 111.306 107.7903 107.7267 107.0538 115.0167 125.3711 119.6122 120.3079 118.0917 121.6004 119.7473 118.9266 121.3261 119.9952 119.9271 120.0777 120.5047 119.8234 119.6719 119.8327 120.1454 120.0219 111.0469 111.0299 103.8516 108.6479 111.1045 111.1334 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 7 7 7 5 3 3 2 2 8 8 10 10 6 6 10 10 6 6 6 8 8 8 2 2 7 7 2 2 6 6 1 1 5 5 4 4 19 19 3 3 13 13 3 3 12 12 11 11 24 24 11 11 25 25 12 12 26 26 13 13 27 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 17 17 17 3 5 5 11 11 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 9 29 30 31 11 6 7 12 13 5 18 5 18 9 19 9 19 21 22 23 21 22 23 4 18 4 18 1 9 1 9 8 20 8 20 7 20 7 20 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -0.1007 179.8733 60.6532 -60.3442 -179.8583 -179.9821 0.1249 -179.918 -179.9287 0.0667 -0.0241 179.9738 179.8864 -0.1157 0.0178 -179.9466 -179.894 0.1415 1.9703 122.3414 -118.2934 -178.1215 -57.7504 61.6148 179.986 -0.012 0.0289 -179.9691 -0.0129 -179.9855 179.9461 -0.0265 -179.9555 0.0015 0.0213 179.9783 -0.017 -179.9722 179.9474 -0.0077 179.9923 -0.0015 -0.0034 -179.9971 -179.9859 0.0361 0.0093 -179.9688 -0.011 179.9967 179.9826 -0.0097 -0.001 -179.9977 179.9766 -0.0201 0.0193 -179.9798 -179.9884 0.0125 -0.0134 179.9858 179.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:10,17,16,14,15,12,13,8,9,6,4,11,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s1s5;s4;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s1;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.805312 0.000000 3.268303 1.252944 0.000000 4.152538 3.690520 4.261241 0.000000 2.397661 1.400085 2.173709 2.415978 0.000000 3.666315 2.413089 3.028487 1.394869 1.394869 0.000000 1.362835 2.427771 3.043723 2.789789 1.394832 2.415998 0.000000 3.653929 4.189634 4.764152 1.394865 2.789601 2.415908 2.415914 0.000000 2.378762 3.700091 4.272098 2.416058 2.415908 2.789744 1.394830 1.394869 0.000000 5.643895 4.912928 5.412839 1.491369 3.781932 2.500239 4.281158 2.499874 3.781744 0.000000 4.237217 2.178520 1.405483 5.578126 3.440448 4.267122 4.286192 6.135949 5.592729 6.656978 0.000000 5.497590 3.035223 2.419049 6.116960 4.270501 4.755948 5.352811 6.916091 6.591726 6.963529 1.391231 0.000000 4.317272 3.034963 2.419098 6.584512 4.270172 5.337390 4.779977 6.925967 6.141340 7.791401 1.391451 2.415923 0.000000 6.578170 4.265700 3.693851 7.490528 5.579123 6.117091 6.597157 8.276683 7.887439 8.320166 2.409850 1.394851 2.789756 0.000000 5.629164 4.265439 3.693790 7.876911 5.578814 6.579256 6.141471 8.284898 7.515084 9.024368 2.409836 2.789512 1.394851 2.415825 0.000000 6.633631 4.763176 4.188263 8.271890 6.129505 6.910441 6.932254 8.883067 8.290110 9.257521 2.782780 2.415988 2.416073 1.394893 1.394797 0.000000 1.425969 3.424011 4.154983 4.965639 3.235999 4.469074 2.378153 4.454205 3.215496 6.418840 4.864667 6.072954 4.748289 7.004591 5.893197 6.927437 0.000000 4.548064 2.638867 3.136233 2.156510 2.154404 1.087710 3.401056 3.402337 3.877453 2.709171 4.160734 4.323923 5.392995 5.652169 6.506460 6.615705 5.285602 0.000000 4.523360 5.276355 5.822881 2.162090 3.876296 3.405455 3.395940 1.086756 2.147087 2.718745 7.205102 7.975071 7.982983 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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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13214 0.85961 0.92957 0.88703 1.30256 1.06515 1.12460 0.42723 0.21471 0.32942 1.15992 0.82997 0.90841 0.84888 0.98559 0.79528 1.08490 0.06491 0.24820 0.14744 1.15996 0.82994 0.91068 0.86215 0.98812 0.78437 1.08387 0.04513 0.24173 0.15967 1.17436 0.81402 0.76026 0.34071 0.91553 0.91382 0.77641 -0.23223 -0.15009 0.16684 1.17425 0.81372 0.76827 0.32234 0.85959 0.95242 0.82432 0.00630 -0.10446 0.20415 1.17430 0.81397 0.74796 0.55405 0.92340 0.91821 0.80861 0.15708 0.20893 0.24526 1.17431 0.81390 0.76810 0.29403 0.91238 0.81774 0.85610 0.01382 0.00335 0.17768 1.17434 0.81405 0.75089 0.53840 0.93700 0.91344 0.78781 0.20214 0.05767 0.23644 1.17434 0.81402 0.75379 0.51880 0.91342 0.94130 0.78387 0.05359 0.14306 0.24219 1.17415 0.81430 0.72561 0.71649 0.92423 0.90035 0.93250 0.21936 0.17453 0.23302 1.17430 0.81380 0.77298 0.32496 0.85905 0.95203 0.81189 -0.06870 -0.17563 0.18518 1.17433 0.81408 0.75221 0.52665 0.92624 0.92615 0.79079 0.11476 0.15394 0.22731 1.17433 0.81407 0.75267 0.53110 0.92397 0.92499 0.79351 0.09194 0.15686 0.23436 1.17439 0.81415 0.75794 0.49605 0.91743 0.93581 0.77012 0.00709 0.09770 0.23415 1.17439 0.81414 0.75790 0.49642 0.91948 0.93627 0.76757 0.01565 0.09876 0.22118 1.17437 0.81417 0.75550 0.51251 0.94005 0.91136 0.77725 0.15323 -0.02101 0.22890 1.17431 0.81432 0.74862 0.66989 0.97578 0.89129 0.79352 0.19653 0.15909 0.11056 0.51697 0.23622 0.52019 0.23933 0.51609 0.23180 0.51402 0.26120 0.51397 0.26147 0.51183 0.24825 0.51717 0.24375 0.51577 0.23408 0.51993 0.24595 0.51987 0.24551 0.52020 0.24509 0.51764 0.25120 0.51897 0.26492 0.51742 0.25031 -0.6273 -0.1607 1.5966 1.7229 -81.1754 -85.1587 -106.1414 1.0072 0.7349 1.3354 9.6497 5.6665 -15.3162 1.0072 0.7349 1.3354 20.3065 8.4358 -5.4002 6.1116 -1.6052 0.6507 -3.3195 2.8337 12.7374 -8.9316 -4798.0225 -1345.2543 -229.6775 -23.2912 100.4563 -51.1784 14.7473 -4.3189 -1.4780 -1032.2968 -1014.5798 -281.4460 -35.6824 -7.1392 -7.7041 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 0 212.16259999999988 AuxInfo=1/0/N:10,17,16,14,15,12,13,8,9,6,4,11,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s1s5;s4;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s1;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990592 0.000000 4.297569 1.313218 0.000000 4.255031 3.794021 4.155675 0.000000 2.549051 1.422400 2.307778 2.484720 0.000000 3.800453 2.508238 2.755570 1.400158 1.433037 0.000000 1.390781 2.456583 3.619597 2.874770 1.435863 2.466651 0.000000 3.651815 4.261070 4.978444 1.430318 2.838994 2.423639 2.458368 0.000000 2.339786 3.753220 4.769745 2.464602 2.461968 2.807719 1.424467 1.398882 0.000000 5.771018 5.058882 5.128775 1.518284 3.882290 2.551007 4.392938 2.558807 3.850108 0.000000 5.148590 2.309198 1.432181 5.587819 3.606630 4.187739 4.765768 6.371310 6.036663 6.527494 0.000000 6.513745 3.578227 2.406434 6.328210 4.714109 4.962052 6.000198 7.312889 7.176033 7.009039 1.420828 0.000000 5.062039 2.800930 2.538895 6.511173 4.223327 5.142820 5.070004 7.061808 6.460374 7.622547 1.425319 2.460007 0.000000 7.570428 4.761878 3.718231 7.730547 6.007750 6.356042 7.217627 8.680081 8.461270 8.415078 2.455698 1.410379 2.836942 0.000000 6.363855 4.204804 3.798557 7.875807 5.626684 6.492611 6.462536 8.465670 7.860743 8.926460 2.450060 2.825719 1.407360 2.451843 0.000000 7.510101 5.014864 4.262818 8.415501 6.392221 7.015677 7.418446 9.193235 8.764317 9.282502 2.834733 2.446687 2.453608 1.414879 1.418656 0.000000 1.470346 2.828316 4.073309 5.312847 3.107939 4.530733 2.523104 4.964661 3.743559 6.817655 4.526500 5.946461 4.074147 6.800831 5.243719 6.508537 0.000000 4.689422 2.700302 2.394317 2.177399 2.155331 1.094728 3.437677 3.432367 3.901742 2.788148 3.754970 4.252818 4.929728 5.663154 6.180976 6.494417 5.195017 0.000000 4.499135 5.357833 6.053411 2.189532 3.935866 3.419444 3.445780 1.096907 2.159433 2.761183 7.455952 8.361819 8.158439 9.740437 9.562515 10.282266 5.890390 4.347387 0.000000 2.477735 4.612353 5.727929 3.464483 3.439717 3.901594 2.158385 2.180738 1.094057 4.738213 6.920994 8.127862 7.192133 9.369490 8.568598 9.567952 3.945820 4.995324 2.508762 0.000000 6.302660 5.043731 4.828362 2.178226 4.096437 2.664558 4.913512 3.478855 4.641647 1.103035 6.145441 6.419363 7.366948 7.800528 8.590365 8.786749 7.176924 2.442111 3.831853 5.617178 0.000000 6.235514 5.749935 5.866557 2.180000 4.539221 3.295653 4.900969 2.867091 4.195849 1.106472 7.257496 7.739884 8.329633 9.137597 9.636321 10.002644 7.351598 3.577285 2.793892 4.964709 1.785150 0.000000 6.236127 5.722545 5.827960 2.179720 4.521167 3.272659 4.899508 2.892326 4.212275 1.106745 7.215991 7.690908 8.293314 9.087551 9.596769 9.956755 7.343472 3.539955 2.841406 4.989957 1.784649 1.779727 0.000000 6.858515 3.868434 2.563686 5.951876 4.747350 4.669428 6.136177 7.087993 7.163027 6.417848 2.164096 1.095092 3.440466 2.192488 3.920425 3.449890 6.506891 3.786087 8.082520 8.182142 5.705696 7.141622 7.088924 0.000000 4.193446 2.513735 2.791391 6.303199 3.864481 5.015399 4.434403 6.638954 5.856934 7.561630 2.176291 3.444480 1.093843 3.930634 2.185836 3.452632 3.066714 5.039385 7.722021 6.473085 7.464637 8.239481 8.210199 4.330398 0.000000 8.594218 5.719697 4.581222 8.413546 6.888991 7.078437 8.160867 9.460517 9.350950 8.946780 3.447439 2.175029 3.932385 1.095443 3.445748 2.180697 7.874765 6.276079 10.494420 10.297095 8.228642 9.657628 9.604105 2.530768 5.026068 0.000000 6.643177 4.890556 4.702150 8.656264 6.299293 7.301717 6.955393 9.116781 8.377270 9.793305 3.444291 3.921799 2.171738 3.442987 1.096094 2.180262 5.367913 7.096155 10.207582 8.982301 9.528667 10.489175 10.452738 5.016517 2.521232 4.348965 0.000000 8.499407 6.091652 5.358176 9.509768 7.478426 8.110175 8.474590 10.285632 9.834191 10.359511 3.930430 3.440150 3.443863 2.181637 2.183713 1.095701 7.422671 7.572665 11.375632 10.616161 9.837489 11.076419 11.029446 4.360381 4.357707 2.514144 2.509475 0.000000 2.131593 2.590901 3.709700 5.426220 3.123716 4.513795 2.862158 5.251076 4.151329 6.884914 4.034471 5.428452 3.547256 6.236356 4.691567 5.932890 1.103088 5.049801 6.222924 4.482511 7.148985 7.559803 7.332518 6.027727 2.586515 7.304884 4.845419 6.840773 0.000000 2.131325 2.588719 3.708175 5.422184 3.120696 4.509872 2.859904 5.247531 4.148733 6.881126 4.033835 5.428514 3.546676 6.236969 4.691921 5.933711 1.103014 5.045703 6.219170 4.480495 7.136584 7.346667 7.547437 6.027720 2.584487 7.305698 4.845828 6.841969 1.792077 0.000000 2.037482 3.926468 5.154463 6.218325 4.151221 5.552828 3.352270 5.689291 4.361900 7.735537 5.502681 6.921312 4.870850 7.674556 5.894423 7.236149 1.101717 6.269308 6.515425 4.300246 8.169902 8.220821 8.217730 7.542929 3.798028 8.763003 5.832266 8.072844 1.818176 1.818429 0.000000 0.8716998 0.2416830 0.1896773 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7523 LenP2D= 24602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.11D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.275411613682 -725.038902983320 0.236508630361 -725.321147395897 -0.282244412576 -725.417780181692 -0.096632785795 -725.536229455242 -0.118449273550 -725.544365938973 -0.008136483732 -725.547501159835 -0.003135220862 -725.547863945245 -0.000362785410 -725.547920032441 -0.000056087196 -725.547922398950 -0.000002366509 -725.547826285632 0.000096113318 -725.547826267478 0.000000018154 -725.547826524926 -0.000000257448 -725.547826572190 -0.000000047264 -725.547826593464 -0.000000021274 -725.547826595280 -0.000000001816 -725.547826595293 -0.000000000013 -725.547826595278 0.000000000015 -725.547826595 18 7.232579474962e+02 -3.890133686136e+03 1.340959712850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46785277e-01 -6.32311948e-02 6.28146983e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022724710 0.020466545 -0.028264170 -0.014194125 0.009987143 0.035993566 0.017475263 -0.007405771 -0.034735369 -0.006117753 -0.009299987 0.003941969 -0.025002383 -0.007430750 0.004632314 0.003054961 -0.003295980 0.001688743 -0.016049898 -0.003540463 0.004015749 -0.006099804 0.007613145 -0.003472159 -0.009638100 0.001950447 -0.001679298 -0.004135051 -0.006525742 0.003522900 0.020787567 -0.001717881 -0.004986390 -0.000413886 -0.016152562 0.001316035 0.000185942 0.016095831 -0.004660799 0.004206344 -0.007359463 0.001800500 0.004445123 0.007033607 -0.001009503 0.014651311 -0.000074299 0.002730665 0.002507656 0.009270546 0.012689543 0.003312639 -0.003993126 0.001621230 -0.006122992 -0.001767693 -0.000645742 0.000785761 0.006704201 -0.001782418 0.002390940 -0.005713366 0.002191899 -0.006090564 -0.000123788 -0.000828357 -0.001882894 -0.006691062 -0.005229164 -0.004973957 -0.004088761 -0.000224650 -0.005198530 0.003635526 -0.001790433 0.002383385 -0.005586417 0.001903174 0.002707400 0.005740839 -0.000306854 0.006454088 -0.000037241 0.001173408 0.003086247 -0.003720304 0.008556788 -0.008094291 0.002493123 0.005474034 0.002854894 0.003533706 -0.003637209 0.035993566 0.009654435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.596393154334 -725.596410299972 -0.000017145638 -725.596410292314 0.000000007658 -725.596410335767 -0.000000043453 -725.596410388609 -0.000000052842 -725.596410392395 -0.000000003785 -725.596410392535 -0.000000000140 -725.596410392554 -0.000000000019 -725.596410392551 0.000000000003 -725.596410393 9 7.219745194708e+02 -3.840354363283e+03 1.317024536412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798963 -14.034780 -14.030260 -9.976006 -9.944218 -9.938636 -9.936511 -9.916258 -9.914389 -9.913860 -9.912643 -9.911955 -9.910519 -9.910172 -9.907478 -9.902060 -9.892280 -0.972497 -0.934721 -0.792854 -0.777053 -0.730051 -0.705353 -0.681578 -0.671827 -0.651854 -0.624149 -0.595897 -0.561350 -0.550458 -0.527432 -0.506949 -0.478646 -0.462002 -0.442178 -0.432398 -0.410142 -0.409015 -0.403374 -0.390310 -0.383268 -0.379318 -0.377314 -0.376009 -0.368898 -0.344527 -0.341446 -0.337512 -0.325117 -0.314557 -0.314252 -0.309651 -0.296966 -0.277412 -0.272740 -0.249255 -0.232723 -0.211637 -0.189133 -0.175543 -0.112113 -0.042467 -0.033653 -0.025422 -0.002965 0.038353 0.076665 0.097425 0.100443 0.104866 0.109600 0.112546 0.128695 0.135780 0.141450 0.149678 0.151754 0.154955 0.162901 0.169885 0.178668 0.178830 0.181739 0.185048 0.195917 0.201883 0.209110 0.215984 0.231573 0.238332 0.245453 0.249009 0.262559 0.265862 0.270475 0.274789 0.283288 0.295798 0.297241 0.311871 0.321389 0.329365 0.332251 0.333483 0.345661 0.346395 0.351501 0.356353 0.367709 0.371613 0.384098 0.387421 0.390352 0.392309 0.400028 0.400746 0.408516 0.413722 0.414643 0.419996 0.430915 0.436355 0.439914 0.446375 0.453610 0.463632 0.475811 0.490198 0.515612 0.519575 0.527016 0.584107 0.591817 0.609207 0.614541 0.614653 0.624713 0.627938 0.643967 0.647476 0.656849 0.675027 0.697979 0.707303 0.744863 0.777419 0.808262 0.808986 0.819957 0.881772 0.892565 0.902624 0.931957 0.944740 0.965238 0.970152 0.975455 0.996397 1.014451 1.028852 1.044692 1.067933 1.079351 1.081400 1.089102 1.091948 1.126118 1.139303 1.160493 1.168144 1.186351 1.262039 1.267197 1.284199 1.298356 1.372281 1.448273 1.482617 1.499448 1.572444 1.781243 22.271110 22.280955 22.519160 22.536634 22.547751 22.560436 22.584809 22.627838 22.632999 22.661353 22.668709 22.700973 22.768496 22.781528 31.491934 31.610885 41.549500 29.116323 22.045163 22.045435 15.956587 15.958042 15.954295 15.955129 15.956012 15.956292 15.955934 15.956046 15.954938 15.954707 15.954795 15.954120 15.953503 15.956115 2.547047 2.099105 1.591586 1.536560 1.714856 1.627538 1.615271 1.709432 1.577135 1.662741 1.691069 1.506816 1.454079 1.545158 1.604786 1.324439 1.485193 1.307399 1.465445 1.204935 1.336607 1.375043 1.292650 1.353004 1.201218 1.086299 1.328457 1.095130 1.622503 1.182392 1.043087 1.478283 1.227711 1.526683 1.435449 1.625020 2.114457 1.484108 1.198746 1.134301 1.326226 1.673653 1.992206 1.757456 1.377234 1.468660 1.632456 1.748153 1.947940 1.348414 1.713526 1.111511 1.273322 1.858255 1.132470 1.147281 1.204082 1.281358 1.416778 1.377327 1.378797 1.508110 1.468629 1.438795 1.354447 0.938205 1.146686 2.003104 1.728572 1.174823 1.179296 1.171728 2.039616 1.199273 1.430786 1.595020 1.493013 1.377666 1.287698 1.624368 1.324453 1.680816 1.775903 1.592236 1.361810 1.378637 1.261806 1.344378 1.823565 1.875181 1.842899 2.060230 1.911881 1.461593 2.051193 1.550482 1.753130 1.510113 1.986754 1.945891 1.553399 1.940700 2.124472 2.201489 2.420113 1.494217 2.245654 2.178929 1.990276 1.512232 2.218243 1.520892 2.379059 2.099877 2.501508 2.522649 2.298870 1.992080 2.050059 2.994725 3.279997 2.013181 2.149023 2.217937 2.332925 2.433548 2.550209 2.160591 2.094459 2.618649 2.691379 2.430264 3.001319 3.114819 2.940616 2.947163 2.808912 2.868711 2.981595 2.812339 2.957111 2.771206 2.918946 2.821710 2.530159 2.506959 2.802135 2.635285 2.745053 2.616480 2.770968 2.920965 2.850832 2.612807 2.716062 2.603933 2.681491 2.696552 2.889430 2.923326 2.910618 4.099046 4.208924 5.326441 57.411081 57.413114 57.397703 57.406669 57.405998 57.407215 57.406234 57.394727 57.394363 57.392163 57.395949 57.397494 57.381273 57.382916 80.093325 80.041548 105.842037 7.219745194708D+02 PT6786.800S 2017-07-20T00:49:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272012 -0.073502 -0.065623 0.520360 0.179081 -0.551773 0.168591 -0.412170 -0.338385 -0.814538 0.350133 -0.406444 -0.397794 -0.204821 -0.201764 -0.246313 -0.533895 0.246804 0.240481 0.252108 0.224779 0.224563 0.239923 0.239079 0.250143 0.234125 0.234613 0.234711 0.231152 0.216113 0.232276 0.00000 -9.93864 -9.93651 -9.91626 -9.91439 -9.91386 -9.91264 -9.91196 -9.91052 -9.91017 -9.90748 -9.90206 -9.89228 -0.97250 -0.93472 -0.79285 -0.77705 -0.73005 -0.70535 -0.68158 -0.67183 -0.65185 -0.62415 -0.59590 -0.56135 -0.55046 -0.52743 -0.50695 -0.47865 -0.46200 -0.44218 -0.43240 -0.41014 -0.40901 -0.40337 -0.39031 -0.38327 -0.37932 -0.37731 -0.37601 -0.36890 -0.34453 -0.34145 -0.33751 -0.32512 -0.31456 -0.31425 -0.30965 -0.29697 -0.27741 -0.27274 -0.24925 -0.23272 -0.21164 -0.18913 -0.17554 -0.11211 -0.04247 -0.03365 -0.02542 -0.00296 0.03835 0.07667 0.09743 0.10044 0.10487 0.10960 0.11255 0.12870 0.13578 0.14145 0.14968 0.15175 0.15496 0.16290 0.16988 0.17867 0.17883 0.18174 0.18505 0.19592 0.20188 0.20911 0.21598 0.23157 0.23833 0.24545 0.24901 0.26256 0.26586 0.27048 0.27479 0.28329 0.29580 0.29724 0.31187 0.32139 0.32937 0.33225 0.33348 0.34566 0.34640 0.35150 0.35635 0.36771 0.37161 0.38410 0.38742 0.39035 0.39231 0.40003 0.40075 0.40852 0.41372 0.41464 0.42000 0.43091 0.43636 0.43991 0.44638 0.45361 0.46363 0.47581 0.49020 0.51561 0.51958 0.52702 0.58411 0.59182 0.60921 0.61454 0.61465 0.62471 0.62794 0.64397 0.64748 0.65685 0.67503 0.69798 0.70730 0.74486 0.77742 0.80826 0.80899 0.81996 0.88177 0.89257 0.90262 0.93196 0.94474 0.96524 0.97015 0.97546 0.99640 1.01445 1.02885 1.04469 1.06793 1.07935 1.08140 1.08910 1.09195 1.12612 1.13930 1.16049 1.16814 1.18635 1.26204 1.26720 1.28420 1.29836 1.37228 1.44827 1.48262 1.49945 1.57244 1.78124 22.27111 22.28096 22.51916 22.53663 22.54775 22.56044 22.58481 22.62784 22.63300 22.66135 22.66871 22.70097 22.76850 22.78153 31.49193 31.61088 41.54950 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79896 -14.03478 -14.03026 -9.97601 -9.94422 -9.93864 -9.93651 -9.91626 -9.91439 -9.91386 -9.91264 -9.91196 -9.91052 -9.91017 -9.90748 -9.90206 -9.89228 -0.97250 -0.93472 -0.79285 -0.77705 -0.73005 -0.70535 -0.68158 -0.67183 -0.65185 -0.62415 -0.59590 -0.56135 -0.55046 -0.52743 -0.50695 -0.47865 -0.46200 -0.44218 -0.43240 -0.41014 -0.40901 -0.40337 -0.39031 -0.38327 -0.37932 -0.37731 -0.37601 -0.36890 -0.34453 -0.34145 -0.33751 -0.32512 -0.31456 -0.31425 -0.30965 -0.29697 -0.27741 -0.27274 -0.24925 -0.23272 -0.21164 -0.18913 -0.17554 -0.11211 -0.04247 -0.03365 -0.02542 -0.00296 0.03835 0.07667 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85941 0.94315 0.89440 1.09271 1.05415 1.28928 0.26683 0.25976 0.46983 1.15989 0.83002 0.89489 0.84730 0.94968 1.10266 0.80607 0.08996 0.13967 0.29075 1.15994 0.82998 0.89892 0.86234 0.93922 1.08793 0.81683 0.08004 0.17799 0.28094 1.17440 0.81403 0.75606 0.38561 0.91509 0.89901 0.76569 -0.24915 -0.16977 0.21568 1.17434 0.81399 0.76241 0.34487 0.84090 0.91792 0.83553 0.00776 0.00495 0.24686 1.17436 0.81397 0.75099 0.57683 0.93596 0.92651 0.75622 0.10586 0.22125 0.23030 1.17448 0.81390 0.77606 0.34608 0.94533 0.77919 0.79423 -0.05102 0.01290 0.19796 1.17441 0.81404 0.75465 0.55744 0.93954 0.91567 0.74834 0.17745 0.01604 0.24222 1.17435 0.81408 0.75157 0.54021 0.90125 0.94461 0.78171 0.08642 0.09650 0.24773 1.17419 0.81433 0.72321 0.73156 0.92823 0.87912 0.92378 0.24304 0.16630 0.22429 1.17443 0.81404 0.77269 0.34287 0.84755 0.93460 0.79049 0.01212 -0.09399 0.22095 1.17442 0.81406 0.75758 0.54792 0.92522 0.93660 0.74113 0.05378 0.16334 0.23397 1.17438 0.81408 0.75526 0.53202 0.92832 0.93255 0.75047 0.02937 0.14677 0.23393 1.17442 0.81418 0.75654 0.51875 0.92086 0.93067 0.75409 0.01904 0.06898 0.24665 1.17442 0.81414 0.75606 0.52656 0.91765 0.93344 0.75183 -0.00924 0.09107 0.24772 1.17444 0.81417 0.75812 0.53239 0.94038 0.90945 0.74568 0.14929 -0.02733 0.24284 1.17438 0.81423 0.75345 0.67827 0.72036 0.92871 0.97458 0.06924 0.18249 0.20530 0.50920 0.20946 0.51543 0.25019 0.51123 0.23496 0.51103 0.25799 0.50805 0.26388 0.50781 0.26278 0.51218 0.23789 0.51298 0.23002 0.51561 0.25433 0.51559 0.25810 0.51552 0.25443 0.51071 0.25494 0.51073 0.25493 0.51397 0.26622 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.261804 -0.110895 -0.134127 0.493350 0.050483 -0.492256 0.210881 -0.339804 -0.338431 -0.808046 0.184262 -0.348008 -0.297151 -0.204199 -0.203659 -0.239420 -0.501017 0.281345 0.234382 0.253811 0.230980 0.228071 0.229408 0.249930 0.256997 0.230061 0.226314 0.230050 0.234350 0.234336 0.219806 0.00000 2.11511403e-01 1.81806363e-02 7.56158101e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5376 0.0462 0.0192 0.5399 -80.9197 -88.5916 -105.0738 5.4532 1.0888 0.8704 10.6086 2.9368 -13.5455 5.4532 1.0888 0.8704 51.4723 -5.5021 -39.5526 30.2911 -26.1869 -10.1359 7.8087 -0.6001 -10.4128 0.7465 -4959.4166 -1525.1637 -143.9758 45.9113 -49.4316 45.0598 -22.7554 -95.7939 -29.6192 -1144.5558 -1073.6612 -310.5375 -5.4830 -23.2190 19.9120 0 -725.5964104 7.36E-9 1.638E-5 7.887268,2.1834484,-10.0707165,4.0543192,0.8094592,0.6471157 C01 [X(C14H14N2O1)] 0.2115114 0.0181806 0.0075616 @ -0.000022799 0.000009274 -0.000033769 0.000001478 -0.000015719 -0.000025958 0.000004810 -0.000020956 0.000004902 -0.000000616 0.000001933 -0.000008048 -0.000014323 0.000060149 0.000020742 -0.000000123 -0.000019225 0.000013662 0.000016088 -0.000043389 0.000028446 -0.000012324 -0.000026344 -0.000026012 0.000017771 0.000046753 -0.000004545 0.000003731 -0.000006350 -0.000019452 0.000016732 -0.000006483 -0.000008984 -0.000026706 0.000020160 0.000001143 -0.000031547 -0.000020694 0.000009613 0.000008505 -0.000020691 0.000003183 0.000008195 0.000021822 -0.000003849 0.000013117 0.000000174 0.000005738 0.000028065 0.000018664 -0.000025577 -0.000006416 -0.000003056 0.000002309 -0.000002631 0.000012429 -0.000003555 -0.000011858 -0.000011188 0.000000503 -0.000000023 -0.000000719 -0.000011397 0.000006877 -0.000014676 0.000008920 -0.000012721 0.000009049 0.000006366 0.000009106 -0.000008192 -0.000000562 0.000016364 0.000012054 -0.000001472 0.000000848 -0.000001401 -0.000003131 -0.000001441 -0.000002129 0.000007576 0.000003960 -0.000001174 0.000004969 -0.000010743 0.000011525 0.000018447 0.000004542 -0.000002483 0.000020220 -0.000005920 0.000000882 0.000019571 212.16259999999988 AuxInfo=1/0/N:10,17,16,14,15,12,13,8,9,6,4,11,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s1s5;s4;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s1;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000144797 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:10,17,16,14,15,12,13,8,9,6,4,11,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s1s5;s4;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s1;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10451.inp" -scrdir="/scratch/" chk=000144797-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 000144797 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000053 0.000019 0.072775 0.013341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.113250e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.7588913087 198 464 198 60 60 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 31 31 31 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 0 212.16259999999988 AuxInfo=1/0/N:10,17,16,14,15,12,13,8,9,6,4,11,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s1s5;s4;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s1;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990592 0.000000 4.297569 1.313219 0.000000 4.255030 3.794021 4.155675 0.000000 2.549050 1.422401 2.307778 2.484720 0.000000 3.800453 2.508238 2.755570 1.400158 1.433037 0.000000 1.390780 2.456583 3.619597 2.874771 1.435864 2.466651 0.000000 3.651815 4.261071 4.978445 1.430318 2.838995 2.423639 2.458369 0.000000 2.339787 3.753220 4.769745 2.464602 2.461968 2.807718 1.424467 1.398882 0.000000 5.771017 5.058882 5.128775 1.518284 3.882290 2.551006 4.392938 2.558806 3.850107 0.000000 5.148589 2.309198 1.432180 5.587818 3.606630 4.187739 4.765768 6.371310 6.036663 6.527493 0.000000 6.513744 3.578227 2.406434 6.328210 4.714109 4.962052 6.000198 7.312890 7.176033 7.009039 1.420828 0.000000 5.062039 2.800929 2.538896 6.511173 4.223327 5.142821 5.070005 7.061809 6.460375 7.622547 1.425319 2.460007 0.000000 7.570428 4.761878 3.718231 7.730547 6.007750 6.356043 7.217628 8.680082 8.461270 8.415078 2.455698 1.410379 2.836941 0.000000 6.363854 4.204803 3.798557 7.875806 5.626683 6.492611 6.462536 8.465670 7.860743 8.926460 2.450060 2.825719 1.407360 2.451843 0.000000 7.510102 5.014864 4.262818 8.415501 6.392221 7.015678 7.418447 9.193236 8.764317 9.282502 2.834734 2.446688 2.453608 1.414879 1.418657 0.000000 1.470346 2.828316 4.073310 5.312847 3.107939 4.530733 2.523104 4.964661 3.743560 6.817655 4.526500 5.946462 4.074148 6.800831 5.243720 6.508538 0.000000 4.689421 2.700303 2.394317 2.177398 2.155332 1.094728 3.437678 3.432368 3.901741 2.788147 3.754970 4.252818 4.929729 5.663154 6.180976 6.494418 5.195018 0.000000 4.499135 5.357833 6.053411 2.189532 3.935866 3.419443 3.445780 1.096907 2.159433 2.761183 7.455951 8.361818 8.158439 9.740438 9.562515 10.282266 5.890390 4.347387 0.000000 2.477735 4.612354 5.727929 3.464483 3.439717 3.901594 2.158385 2.180737 1.094057 4.738213 6.920994 8.127862 7.192133 9.369491 8.568598 9.567953 3.945820 4.995323 2.508761 0.000000 6.302659 5.043731 4.828361 2.178226 4.096437 2.664557 4.913512 3.478854 4.641646 1.103035 6.145440 6.419363 7.366948 7.800528 8.590365 8.786750 7.176924 2.442111 3.831852 5.617177 0.000000 6.235514 5.749935 5.866557 2.180000 4.539221 3.295653 4.900969 2.867090 4.195849 1.106472 7.257496 7.739884 8.329633 9.137598 9.636321 10.002644 7.351598 3.577284 2.793892 4.964709 1.785150 0.000000 6.236127 5.722545 5.827960 2.179720 4.521167 3.272659 4.899509 2.892326 4.212275 1.106745 7.215990 7.690907 8.293314 9.087551 9.596769 9.956756 7.343473 3.539954 2.841406 4.989957 1.784648 1.779727 0.000000 6.858514 3.868433 2.563685 5.951875 4.747349 4.669428 6.136177 7.087993 7.163027 6.417847 2.164095 1.095092 3.440465 2.192488 3.920425 3.449890 6.506891 3.786087 8.082520 8.182141 5.705697 7.141622 7.088923 0.000000 4.193446 2.513735 2.791391 6.303200 3.864482 5.015400 4.434403 6.638955 5.856934 7.561630 2.176291 3.444480 1.093843 3.930634 2.185836 3.452632 3.066715 5.039386 7.722022 6.473085 7.464637 8.239482 8.210199 4.330398 0.000000 8.594217 5.719697 4.581222 8.413545 6.888991 7.078437 8.160867 9.460517 9.350950 8.946779 3.447439 2.175029 3.932384 1.095443 3.445748 2.180696 7.874766 6.276079 10.494420 10.297095 8.228642 9.657628 9.604105 2.530768 5.026068 0.000000 6.643176 4.890555 4.702150 8.656264 6.299293 7.301717 6.955392 9.116781 8.377270 9.793305 3.444292 3.921799 2.171738 3.442987 1.096095 2.180262 5.367913 7.096155 10.207581 8.982301 9.528667 10.489175 10.452738 5.016517 2.521231 4.348965 0.000000 8.499407 6.091652 5.358176 9.509768 7.478426 8.110175 8.474591 10.285632 9.834191 10.359511 3.930431 3.440150 3.443863 2.181636 2.183713 1.095701 7.422671 7.572665 11.375632 10.616161 9.837489 11.076419 11.029446 4.360380 4.357707 2.514143 2.509476 0.000000 2.131593 2.590900 3.709700 5.426220 3.123716 4.513795 2.862157 5.251076 4.151330 6.884913 4.034470 5.428452 3.547256 6.236355 4.691566 5.932890 1.103089 5.049801 6.222924 4.482512 7.148985 7.559803 7.332518 6.027726 2.586515 7.304883 4.845419 6.840773 0.000000 2.131325 2.588719 3.708176 5.422184 3.120696 4.509872 2.859904 5.247532 4.148734 6.881126 4.033835 5.428514 3.546676 6.236969 4.691920 5.933711 1.103014 5.045703 6.219170 4.480495 7.136584 7.346667 7.547437 6.027720 2.584487 7.305698 4.845828 6.841968 1.792077 0.000000 2.037483 3.926469 5.154464 6.218325 4.151221 5.552828 3.352270 5.689291 4.361901 7.735537 5.502681 6.921312 4.870851 7.674556 5.894423 7.236150 1.101717 6.269308 6.515425 4.300247 8.169902 8.220821 8.217731 7.542929 3.798028 8.763003 5.832266 8.072844 1.818177 1.818428 0.000000 C14H14N2O 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 0 212.16259999999988 AuxInfo=1/0/N:10,17,16,14,15,12,13,8,9,6,4,11,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s1s5;s4;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s1;s6;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8716999 0.2416830 0.1896773 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= 8515 NPrTT= 43764 LenC2= 7523 LenP2D= 24602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.11D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.354854112745 -725.361996035898 -0.007141923153 -725.512752329681 -0.150756293782 -725.554310101192 -0.041557771512 -725.591925807745 -0.037615706552 -725.595832416857 -0.003906609112 -725.596127791385 -0.000295374529 -725.596219606609 -0.000091815224 -725.596231239246 -0.000011632637 -725.596394030495 -0.000162791249 -725.596393017937 0.000001012558 -725.596394311708 -0.000001293771 -725.596394298561 0.000000013147 -725.596394350183 -0.000000051622 -725.596394352586 -0.000000002402 -725.596394352758 -0.000000000173 -725.596394352755 0.000000000004 -725.596394352789 -0.000000000035 -725.596394353 18 7.219746199369e+02 -3.840354511068e+03 1.317024605469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 1.66D+03 3.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 3.30D+02 3.26D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 1.60D+00 2.19D-01. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 8.51D-04 3.41D-03. 72 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 1.20D-07 4.03D-05. 11 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 5.87D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.87D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.449 7.931 193.520 0.027 -0.080 73.983 754.253 81.039 417.572 0.068 -0.154 113.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1772.300S 2017-07-22T00:22:03.000+02:00 -18.79896 -14.03478 -14.03026 -9.97601 -9.94422 -9.93863 -9.93651 -9.91626 -9.91439 -9.91386 -9.91264 -9.91195 -9.91052 -9.91017 -9.90748 -9.90206 -9.89228 -0.97250 -0.93472 -0.79285 -0.77705 -0.73005 -0.70535 -0.68158 -0.67183 -0.65185 -0.62415 -0.59590 -0.56135 -0.55046 -0.52743 -0.50695 -0.47865 -0.46200 -0.44218 -0.43240 -0.41014 -0.40901 -0.40337 -0.39031 -0.38327 -0.37932 -0.37731 -0.37601 -0.36890 -0.34453 -0.34145 -0.33751 -0.32512 -0.31456 -0.31425 -0.30965 -0.29697 -0.27741 -0.27274 -0.24925 -0.23272 -0.21164 -0.18913 -0.17554 -0.11211 -0.04247 -0.03365 -0.02542 -0.00296 0.03835 0.07667 0.09743 0.10045 0.10487 0.10960 0.11255 0.12870 0.13578 0.14145 0.14968 0.15176 0.15496 0.16290 0.16988 0.17867 0.17883 0.18175 0.18505 0.19592 0.20188 0.20911 0.21599 0.23157 0.23833 0.24546 0.24901 0.26256 0.26586 0.27048 0.27481 0.28329 0.29579 0.29724 0.31187 0.32140 0.32936 0.33225 0.33348 0.34566 0.34640 0.35150 0.35636 0.36772 0.37161 0.38409 0.38743 0.39036 0.39232 0.40003 0.40076 0.40854 0.41374 0.41465 0.42001 0.43092 0.43635 0.43990 0.44638 0.45361 0.46364 0.47581 0.49020 0.51562 0.51958 0.52702 0.58411 0.59182 0.60921 0.61452 0.61465 0.62471 0.62794 0.64397 0.64748 0.65685 0.67504 0.69798 0.70731 0.74487 0.77741 0.80826 0.80897 0.81997 0.88177 0.89257 0.90262 0.93196 0.94474 0.96523 0.97015 0.97546 0.99641 1.01444 1.02884 1.04469 1.06794 1.07935 1.08140 1.08910 1.09195 1.12612 1.13928 1.16049 1.16814 1.18635 1.26204 1.26720 1.28420 1.29836 1.37228 1.44827 1.48262 1.49944 1.57246 1.78125 22.27111 22.28096 22.51916 22.53663 22.54775 22.56044 22.58481 22.62784 22.63300 22.66135 22.66871 22.70097 22.76850 22.78153 31.49193 31.61089 41.54950 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.261812 -0.110897 -0.134139 0.493366 0.050468 -0.492248 0.210906 -0.339800 -0.338439 -0.808039 0.184294 -0.347985 -0.297161 -0.204198 -0.203652 -0.239435 -0.501006 0.281333 0.234384 0.253813 0.230973 0.228066 0.229401 0.249927 0.256982 0.230059 0.226308 0.230056 0.234345 0.234329 0.219805 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 O N N C C C C C C C C C C C C C C -0.261812 -0.110897 -0.134139 0.493366 0.050468 -0.210915 0.210906 -0.105416 -0.084626 -0.119600 0.184294 -0.098058 -0.040180 0.025861 0.022656 -0.009379 0.187472 0.00000 -2.11420562e-01 2.12960726e-02 1.22219505e-04 3.60448925e+02 7.93148568e+00 1.93520449e+02 2.70505505e-02 -8.00665603e-02 7.39830095e+01 -9.7520 -2.4546 -0.0010 -0.0005 0.0002 0.7284 17.7036 47.8682 65.1530 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 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 17.6302 47.7384 65.1428 65.2953 77.3197 131.2307 147.7831 182.2653 210.0574 215.4925 266.8287 274.6781 284.5873 339.0494 342.4252 407.6830 415.6198 471.2507 474.7601 519.4956 525.1668 575.5420 579.4760 611.0402 646.7599 691.6870 707.2983 734.5160 754.1137 782.0413 825.5955 848.1851 869.1147 918.1681 935.0039 945.4334 968.8135 975.1280 982.7683 984.9018 996.9309 1013.2513 1015.0492 1049.7969 1073.6286 1103.6630 1113.9472 1141.6228 1153.1472 1157.2865 1169.8130 1197.3300 1221.8334 1244.2569 1263.6909 1301.9331 1344.5800 1384.9203 1391.4996 1397.5413 1400.4168 1439.1942 1442.5854 1446.5912 1451.3400 1464.8523 1470.8394 1474.8805 1485.2337 1562.0518 1581.6876 1601.8887 1622.4370 2974.6768 2990.1911 3051.0296 3087.5100 3096.1438 3117.9785 3126.6674 3127.0623 3137.8529 3152.4912 3152.6972 3166.2734 3169.4465 3174.4336 3.8003 3.3170 3.1989 4.4530 1.1480 4.5382 3.9726 4.5966 4.3531 2.1252 1.6313 3.7084 4.9728 3.0968 4.2006 2.8950 5.1951 6.6187 3.2790 3.0498 6.5595 3.6698 5.2285 6.4735 7.1764 1.8575 5.1853 3.4096 6.3907 1.8437 1.4094 1.2486 6.3543 1.3690 1.4541 2.5893 1.3388 7.5299 1.3752 6.0494 1.3209 1.8051 1.9136 1.5351 1.5187 2.3595 1.2460 1.6488 1.3341 1.3360 1.0611 1.9189 3.7467 3.3926 1.7447 1.4328 6.8109 4.5378 4.3335 1.7421 2.4861 1.4348 2.2200 1.0537 1.0756 2.0721 1.0460 1.1572 2.5266 6.5813 6.2079 6.2887 6.3557 1.0375 1.0282 1.0976 1.0985 1.1041 1.1055 1.0853 1.0894 1.0887 1.0932 1.0910 1.0971 1.0952 1.0973 0.0007 0.0045 0.0080 0.0112 0.0040 0.0460 0.0511 0.0900 0.1132 0.0581 0.0684 0.1648 0.2373 0.2097 0.2902 0.2835 0.5287 0.8660 0.4354 0.4849 1.0659 0.7162 1.0344 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