Gaussian 09 GINC-KIMIK2074 CBGUSER 000270272 EM64L-G09RevD.01 17-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 216.15129999999988 0 1 AuxInfo=1/0/N:11,16,15,17,13,14,5,7,10,8,6,12,9,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:31OO1NN2CC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s2s4s6;s3s4;s7;s1s8;s8;s12;s13;s10;s14s15;s5;s5;s3;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17002.inp" -scrdir="/scratch/" chk=000270272.chk nprocshared=4 mem=3GB #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 000270272 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 3 3 3 4 4 5 5 5 5 6 6 7 8 8 10 11 11 11 12 13 13 14 14 15 15 16 16 16 17 12 31 9 7 10 20 9 10 6 8 18 19 7 9 11 12 13 16 21 22 23 14 15 24 17 25 17 26 27 28 29 30 1.3865 0.9865 1.212 1.417 1.4252 1.016 1.441 1.3057 1.5009 1.5042 1.1113 1.1176 1.3648 1.4826 1.4888 1.4097 1.3999 1.4918 1.0963 1.1011 1.1128 1.3997 1.3998 1.0979 1.3985 1.0842 1.3969 1.0882 1.1091 1.099 1.0993 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 10 9 6 6 6 8 8 18 5 5 7 3 3 6 5 5 12 2 2 4 3 3 4 7 7 7 21 21 22 1 1 8 8 8 15 12 12 17 13 13 17 10 10 10 27 27 28 14 14 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 31 10 20 20 10 8 18 19 18 19 19 7 9 9 6 11 11 12 13 13 4 6 6 4 16 16 21 22 23 22 23 23 8 14 14 15 24 24 17 25 25 17 26 26 27 28 29 28 29 29 15 30 30 111.4242 119.5819 119.4921 120.9251 121.949 111.6117 111.137 108.9926 110.5182 109.0703 105.2863 122.974 116.0023 121.0182 119.3879 115.3583 125.2469 121.7118 120.898 117.3857 119.0823 124.924 115.9937 122.0533 115.6645 122.2822 114.1103 111.2098 110.8799 107.9587 106.1986 106.0431 116.1366 121.1958 122.6671 120.9343 118.8833 120.1823 118.3586 121.0609 120.5805 120.3469 119.5488 120.1042 110.2468 112.3865 112.2716 106.4811 106.4306 108.6907 120.3058 119.5895 120.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 31 31 10 10 20 20 7 7 20 20 10 10 9 9 8 8 18 18 19 19 6 6 18 18 19 19 5 5 9 9 5 5 7 7 3 3 3 6 6 6 5 5 13 13 5 5 12 12 3 3 3 4 4 4 1 1 8 8 8 8 24 24 12 12 25 25 13 13 26 26 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 7 7 7 7 10 10 10 10 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 8 14 6 11 6 11 4 16 4 16 2 6 3 16 7 9 7 9 7 9 12 13 12 13 12 13 3 11 3 11 2 4 2 4 21 22 23 21 22 23 1 14 1 14 15 24 15 24 27 28 29 27 28 29 17 25 17 25 17 26 17 26 15 30 15 30 14 30 14 30 -173.4085 6.8423 0.6155 179.7076 -179.7375 -0.6455 -0.0526 179.9657 -179.6944 0.324 178.9428 -0.9422 0.2622 -179.7574 91.4995 -87.6563 -32.3741 148.4701 -147.9685 32.8756 -108.8476 71.945 15.3744 -163.833 130.6659 -48.5415 179.5317 0.5364 -1.3536 179.6511 0.7973 -179.3253 -178.3763 1.5011 28.8578 -93.5554 148.7143 -152.1109 85.4758 -32.2544 1.4581 -178.7967 -179.3078 0.4374 179.1254 -0.9439 -0.1152 179.8155 179.3389 60.7215 -62.1811 -0.6427 -119.2602 117.8373 179.2986 -0.6769 -0.4339 179.5905 -0.1965 179.9386 179.8737 0.0088 0.104 -179.9336 -179.9203 0.042 0.203 -179.7591 -179.9328 0.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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= 7790 LenP2D= 25935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00365 0.00869 0.00967 0.01216 0.01390 0.01430 0.01540 0.01585 0.01701 0.01820 0.01913 0.02034 0.02081 0.02100 0.02106 0.02113 0.02116 0.02123 0.02194 0.02653 0.05773 0.06314 0.07057 0.07186 0.07333 0.07577 0.07598 0.10149 0.13395 0.15032 0.15677 0.15928 0.16000 0.16000 0.16002 0.16002 0.16006 0.16051 0.16092 0.16132 0.16441 0.21007 0.22006 0.22367 0.22721 0.23840 0.24390 0.24599 0.24895 0.25000 0.25216 0.25321 0.27322 0.31821 0.32056 0.32213 0.32432 0.32643 0.32811 0.33439 0.33515 0.33686 0.33774 0.33786 0.33963 0.34185 0.34734 0.34947 0.35107 0.35712 0.35821 0.39142 0.41141 0.41894 0.42348 0.44480 0.45005 0.45661 0.45921 0.47097 0.47366 0.49353 0.50228 0.60961 0.62180 0.84114 RFO step: Lambda=-3.43614168D-08. 1 2 0.00094495 0.00000036 0.00000052 0.00000047 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 A52 A53 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 2.68480 1.86854 2.40257 2.65758 2.63500 1.93167 2.71058 2.49726 2.88004 2.89305 2.08216 2.08850 2.61763 2.81311 2.85489 2.68192 2.68012 2.85657 2.09224 2.09330 2.07882 2.67278 2.67039 2.07073 2.66811 2.07619 2.67088 2.06927 2.07628 2.09066 2.09084 2.07030 1.92357 2.12741 2.07276 2.08302 2.08918 1.98433 1.93245 1.85566 1.91136 1.88632 1.89026 2.15663 2.04040 2.08615 2.06221 2.01235 2.20846 2.12171 2.11020 2.05116 2.09292 2.12786 2.06240 2.13864 2.03599 2.10856 1.93619 1.93313 1.94320 1.87812 1.88248 1.88839 2.04814 2.11076 2.12428 2.12026 2.05497 2.10796 2.08781 2.09819 2.09718 2.09263 2.09220 2.09834 1.88986 1.94789 1.94576 1.89827 1.89557 1.88539 2.09021 2.08889 2.10408 -3.03056 0.11144 -0.00874 3.11452 3.13242 -0.02751 0.00838 -3.13532 -3.13278 0.00671 3.11574 -0.02843 0.01114 -3.12827 1.60983 -1.53772 -0.55053 2.58510 -2.60006 0.53557 -1.88501 1.27393 0.28677 -2.83748 2.34252 -0.78173 3.12609 0.00512 -0.00940 -3.13036 0.03076 -3.10820 -3.11654 0.02768 0.71853 -1.36597 2.81516 -2.44318 1.75550 -0.34655 0.01353 -3.12848 3.13834 -0.00366 3.13177 -0.00875 0.00684 -3.13369 3.11301 1.02417 -1.08594 -0.03064 -2.11949 2.05359 3.14086 -0.00254 -0.00031 3.13948 -0.00604 -3.14116 3.13445 -0.00067 0.00127 3.14026 -3.13852 0.00047 0.00184 -3.13713 3.13693 -0.00204 0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00017 0.00006 0.00003 0.00011 -0.00012 0.00071 0.00061 0.00067 0.00057 0.00068 0.00058 0.00086 0.00077 0.00091 0.00081 0.00085 0.00075 0.00005 0.00029 0.00015 0.00040 -0.00010 -0.00006 -0.00020 -0.00016 -0.00185 -0.00189 -0.00182 -0.00209 -0.00213 -0.00206 0.00002 -0.00015 0.00012 -0.00006 0.00005 -0.00009 -0.00004 -0.00018 0.00003 0.00005 0.00000 0.00025 0.00027 0.00022 -0.00008 -0.00006 0.00010 0.00012 0.00011 0.00000 0.00025 0.00014 -0.00004 -0.00001 -0.00006 -0.00003 -0.00006 -0.00009 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00012 -0.00006 0.00000 -0.00010 0.00005 -0.00003 -0.00002 0.00003 0.00000 -0.00009 0.00015 -0.00007 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00007 0.00006 0.00003 0.00007 -0.00005 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00006 0.00000 -0.00003 0.00006 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0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00011 0.00007 0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 -0.00003 -0.00003 0.00006 0.00009 -0.00006 -0.00003 0.00008 -0.00010 0.00002 -0.00005 0.00013 -0.00007 0.00015 -0.00005 -0.00008 0.00003 -0.00007 0.00002 0.00006 -0.00010 0.00004 -0.00001 -0.00005 0.00006 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00011 0.00005 -0.00003 -0.00009 -0.00003 0.00001 0.00003 -0.00004 0.00095 0.00099 -0.00029 -0.00020 -0.00047 -0.00038 -0.00005 0.00046 0.00014 0.00065 -0.00036 -0.00048 0.00044 -0.00010 0.00034 0.00051 0.00031 0.00048 0.00035 0.00052 0.00096 0.00097 0.00098 0.00099 0.00094 0.00094 0.00039 0.00030 0.00022 0.00012 -0.00013 -0.00001 0.00003 0.00015 -0.00074 -0.00084 -0.00078 -0.00064 -0.00075 -0.00069 -0.00006 -0.00010 -0.00007 -0.00010 -0.00004 -0.00013 -0.00003 -0.00012 -0.00048 -0.00049 -0.00056 0.00003 0.00001 -0.00006 0.00013 0.00010 0.00017 0.00014 0.00010 0.00009 0.00019 0.00019 -0.00010 -0.00009 -0.00007 -0.00005 -0.00003 -0.00005 -0.00002 -0.00004 2.68484 1.86854 2.40258 2.65774 2.63490 1.93167 2.71039 2.49736 2.88001 2.89306 2.08219 2.08850 2.61756 2.81327 2.85480 2.68194 2.68016 2.85649 2.09224 2.09328 2.07886 2.67278 2.67037 2.07072 2.66811 2.07617 2.67088 2.06928 2.07630 2.09066 2.09084 2.07030 1.92362 2.12744 2.07265 2.08309 2.08923 1.98438 1.93244 1.85567 1.91136 1.88630 1.89023 2.15668 2.04038 2.08611 2.06219 2.01232 2.20852 2.12180 2.11014 2.05113 2.09300 2.12776 2.06242 2.13858 2.03611 2.10849 1.93634 1.93308 1.94312 1.87815 1.88240 1.88841 2.04820 2.11067 2.12432 2.12025 2.05491 2.10802 2.08777 2.09821 2.09720 2.09265 2.09221 2.09830 1.88985 1.94801 1.94581 1.89824 1.89548 1.88535 2.09022 2.08892 2.10404 -3.02961 0.11243 -0.00903 3.11432 3.13195 -0.02789 0.00833 -3.13485 -3.13264 0.00736 3.11538 -0.02890 0.01157 -3.12836 1.61017 -1.53721 -0.55022 2.58558 -2.59971 0.53609 -1.88404 1.27490 0.28775 -2.83650 2.34346 -0.78079 3.12648 0.00542 -0.00918 -3.13024 0.03063 -3.10822 -3.11651 0.02783 0.71779 -1.36681 2.81438 -2.44383 1.75476 -0.34724 0.01347 -3.12857 3.13828 -0.00377 3.13173 -0.00888 0.00680 -3.13381 3.11254 1.02367 -1.08650 -0.03062 -2.11948 2.05353 3.14099 -0.00244 -0.00014 3.13962 -0.00594 -3.14107 3.13464 -0.00048 0.00117 3.14017 -3.13859 0.00042 0.00181 -3.13718 3.13691 -0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.003534 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.490548e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 8 8 10 11 11 11 12 13 13 14 14 15 15 16 16 16 17 12 31 9 7 10 20 9 10 6 8 18 19 7 9 11 12 13 16 21 22 23 14 15 24 17 25 17 26 27 28 29 30 1.4207 0.9888 1.2714 1.4063 1.3944 1.0222 1.4344 1.3215 1.524 1.5309 1.1018 1.1052 1.3852 1.4886 1.5107 1.4192 1.4183 1.5116 1.1072 1.1077 1.1001 1.4144 1.4131 1.0958 1.4119 1.0987 1.4134 1.095 1.0987 1.1063 1.1064 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 10 9 6 6 6 8 8 18 5 5 7 3 3 6 5 5 12 2 2 4 3 3 4 7 7 7 21 21 22 1 1 8 8 8 15 12 12 17 13 13 17 10 10 10 27 27 28 14 14 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 31 10 20 20 10 8 18 19 18 19 19 7 9 9 6 11 11 12 13 13 4 6 6 4 16 16 21 22 23 22 23 23 8 14 14 15 24 24 17 25 25 17 26 26 27 28 29 28 29 29 15 30 30 110.2124 121.8914 118.7602 119.3484 119.7015 113.6937 110.7213 106.3216 109.5129 108.0782 108.3038 123.5655 116.906 119.5276 118.1561 115.299 126.5354 121.5649 120.9053 117.5227 119.9156 121.9176 118.1666 122.5349 116.6535 120.8115 110.9357 110.76 111.3371 107.6085 107.8579 108.1968 117.3498 120.9379 121.7123 121.482 117.741 120.777 119.6228 120.2174 120.1597 119.8991 119.8741 120.2258 108.281 111.6061 111.4841 108.7631 108.6084 108.0246 119.76 119.6847 120.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 31 31 10 10 20 20 7 7 20 20 10 10 9 9 8 8 18 18 19 19 6 6 18 18 19 19 5 5 9 9 5 5 7 7 3 3 3 6 6 6 5 5 13 13 5 5 12 12 3 3 3 4 4 4 1 1 8 8 8 8 24 24 12 12 25 25 13 13 26 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 7 7 7 7 10 10 10 10 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 8 14 6 11 6 11 4 16 4 16 2 6 3 16 7 9 7 9 7 9 12 13 12 13 12 13 3 11 3 11 2 4 2 4 21 22 23 21 22 23 1 14 1 14 15 24 15 24 27 28 29 27 28 29 17 25 17 25 17 26 17 26 15 30 15 30 14 30 14 -173.6382 6.3851 -0.5008 178.4488 179.4745 -1.576 0.4801 -179.6405 -179.495 0.3844 178.5188 -1.6287 0.6381 -179.2365 92.2367 -88.1048 -31.5433 148.1152 -148.9724 30.6861 -108.0028 72.9906 16.4307 -162.5758 134.2168 -44.7898 179.1115 0.2934 -0.5385 -179.3566 1.7624 -178.0869 -178.5646 1.5861 41.1685 -78.2645 161.2969 -139.9842 100.5828 -19.8557 0.775 -179.2486 179.8138 -0.2098 179.4371 -0.5016 0.3916 -179.5471 178.3626 58.6804 -62.2196 -1.7557 -121.4379 117.6621 179.958 -0.1455 -0.0177 179.8788 -0.346 -179.975 179.5909 -0.0382 0.0726 179.9237 -179.8239 0.0271 0.1053 -179.7445 179.733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:11,16,15,17,13,14,5,7,10,8,6,12,9,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:31OO1NN2CC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s2s4s6;s3s4;s7;s1s8;s8;s12;s13;s10;s14s15;s5;s5;s3;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519710 0.000000 5.176474 4.035240 0.000000 6.116389 2.289808 2.389796 0.000000 2.811561 2.856705 3.807420 3.830969 0.000000 3.725589 2.392626 2.401859 2.479388 1.500869 0.000000 3.836471 3.601768 1.417042 2.820478 2.518958 1.364837 0.000000 2.373116 3.441215 4.573595 4.561693 1.504210 2.485615 3.343308 0.000000 5.052280 1.212007 2.824611 1.440988 2.530207 1.482637 2.479217 3.300824 0.000000 6.159082 3.478493 1.425189 1.305689 4.288545 2.790846 2.456246 5.040049 2.402602 0.000000 3.182109 4.920902 2.455932 4.302451 3.041215 2.534682 1.488800 3.688163 3.887284 3.780054 0.000000 1.386504 4.830904 5.235533 5.705599 2.545422 3.506455 3.958518 1.409704 4.560493 5.962577 3.782977 0.000000 3.645234 3.173791 5.188187 4.608853 2.526867 3.171195 4.194968 1.399910 3.396885 5.321263 4.831686 2.400522 0.000000 2.427325 5.754693 6.305398 6.685693 3.844205 4.714603 5.143474 2.465038 5.597779 6.965694 4.957677 1.399685 2.809881 0.000000 4.154110 4.426928 6.253163 5.755444 3.817087 4.453858 5.316049 2.435971 4.674549 6.407207 5.793281 2.768398 1.399820 2.424658 0.000000 7.524591 4.741417 2.469462 2.451715 5.778452 4.279008 3.783943 6.487205 3.791807 1.491797 4.919109 7.356330 6.692624 8.290663 7.690324 0.000000 3.685186 5.572927 6.745412 6.693192 4.329334 5.088571 5.716089 2.825229 5.630277 7.149330 5.846748 2.403045 2.426268 1.398539 1.396917 8.430055 0.000000 2.359916 3.858649 4.099083 4.596519 1.111327 2.165775 2.715464 2.160914 3.422805 4.841992 2.720596 2.656368 3.428362 4.047760 4.584811 6.293854 4.829226 0.000000 3.684078 2.513236 4.504212 4.019409 1.117614 2.143238 3.358263 2.147150 2.617302 4.727166 4.030427 3.319467 2.752730 4.509120 4.093223 6.199507 4.805466 1.771727 0.000000 5.592745 5.050772 1.015969 3.299107 4.624258 3.315398 2.111329 5.337897 3.840485 2.133449 2.596118 5.812533 6.032289 6.839591 7.017269 2.636214 7.377386 4.758058 5.394385 0.000000 3.804080 5.733407 2.620317 4.794193 4.051798 3.411323 2.179887 4.498295 4.631114 4.027209 1.096313 4.422111 5.556912 5.417601 6.374471 4.917367 6.315623 3.782332 5.074440 2.363216 0.000000 3.570071 5.365510 3.012785 4.812129 3.383713 3.044727 2.148309 4.296541 4.378164 4.297314 1.101139 4.396470 5.532479 5.658943 6.578903 5.384210 6.632662 2.775632 4.211547 3.073321 1.777312 0.000000 2.098212 5.057514 3.347796 4.874188 2.725298 2.740166 2.153080 3.030171 4.189433 4.559135 1.112784 2.816766 4.282310 3.967272 5.110150 5.795963 4.982816 2.309278 3.796326 3.594086 1.766593 1.768632 0.000000 4.525958 2.317458 5.120403 4.047928 2.722718 3.100209 4.295682 2.156369 2.847890 4.973542 5.213769 3.398095 1.097903 3.907779 2.170303 6.305047 3.421233 3.775876 2.626864 6.054006 5.983160 5.863599 4.865088 0.000000 2.689588 6.798248 6.993891 7.613135 4.712795 5.578762 5.836965 3.445757 6.571117 7.779815 5.407837 2.168056 3.894044 1.084176 3.409717 9.065702 2.161977 4.728055 5.426177 7.415527 5.740683 6.061881 4.350825 4.991945 0.000000 5.242172 4.718871 6.916114 6.121674 4.681416 5.191550 6.112146 3.415650 5.138524 6.880238 6.729746 3.856616 2.155516 3.410575 1.088232 8.076247 2.158839 5.538761 4.813435 7.710459 7.285637 7.540083 6.118290 2.488473 4.309588 0.000000 8.270924 4.741171 3.408864 2.573767 6.290531 4.829094 4.596413 6.974507 4.014327 2.144904 5.857274 7.969010 6.991874 8.861726 7.974234 1.109066 8.851396 6.921978 6.559561 3.715807 5.944796 6.320193 6.675350 6.451243 9.704963 8.229342 0.000000 7.956867 5.422760 2.791925 3.185587 6.256550 4.778573 4.135625 7.128977 4.440945 2.163830 5.103794 7.955689 7.483018 8.982116 8.551635 1.099029 9.242441 6.621118 6.661133 2.709927 5.059467 5.371574 6.096627 7.118755 9.716211 9.005433 1.769037 0.000000 7.694733 5.404617 2.800777 3.176822 6.261921 4.782254 4.141146 6.775431 4.431986 2.162622 5.116512 7.507312 6.948497 8.315655 7.797627 1.099287 8.438169 6.776271 6.813762 2.723142 4.904546 5.715252 5.946952 6.666588 9.023585 8.164807 1.768660 1.786231 0.000000 4.575887 6.534220 7.697792 7.634980 5.418438 6.144705 6.726060 3.914353 6.630670 8.079967 6.813005 3.393127 3.412977 2.155551 2.159597 9.300560 1.089140 5.897997 5.870931 8.289358 7.195279 7.624758 5.929506 4.319729 2.487948 2.489041 9.697723 10.150349 9.231666 0.000000 0.986542 6.478056 5.981299 7.047639 3.791298 4.688934 4.692836 3.218835 6.016636 7.028262 3.858850 1.973555 4.368581 2.490678 4.629429 8.348977 3.876631 3.292396 4.624078 6.298289 4.300812 4.204349 2.753886 5.331371 2.330136 5.703749 9.131721 8.769624 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13224 0.85950 0.94053 0.90082 1.19077 1.23247 1.05396 0.42475 0.44550 0.29403 1.13241 0.85924 0.96833 0.84275 1.23059 1.04932 1.13829 0.37962 0.26762 0.33874 1.15917 0.83111 0.82712 0.75151 1.01042 1.05192 1.04697 0.19103 0.30349 0.26353 1.15974 0.83029 0.88914 0.71745 0.96432 0.94094 1.03572 0.05207 0.10943 0.29752 1.17414 0.81416 0.71087 0.79541 0.85813 0.92848 0.93229 0.06839 0.21600 0.21176 1.17430 0.81392 0.74780 0.42540 0.88650 0.86811 0.86401 0.00174 0.02999 0.07453 1.17442 0.81392 0.76364 0.30217 0.80382 0.88175 0.86813 -0.03762 0.05688 0.04742 1.17433 0.81392 0.75503 0.35700 0.85575 0.83693 0.91892 0.01114 0.03717 -0.11149 1.17445 0.81392 0.78831 0.27618 0.84526 0.83009 0.85370 0.13004 0.13263 0.19724 1.17449 0.81419 0.78273 0.27832 0.89582 0.83498 0.79421 -0.00181 0.13704 0.15456 1.17411 0.81424 0.71891 0.73751 0.96693 0.90547 0.89341 0.26112 0.19983 0.18739 1.17441 0.81384 0.77211 0.33531 0.91449 0.88290 0.75450 0.08390 0.10312 0.02486 1.17437 0.81396 0.75404 0.55739 0.87012 0.84334 0.91022 0.14359 0.22084 0.06694 1.17428 0.81411 0.74447 0.52088 0.87579 0.86188 0.92028 0.16839 0.22442 0.11994 1.17435 0.81413 0.75141 0.51725 0.86235 0.83692 0.93255 0.07992 0.12835 0.16712 1.17415 0.81431 0.72406 0.71512 0.87988 0.93580 0.94034 0.14961 0.22366 0.23543 1.17439 0.81413 0.75572 0.51400 0.87485 0.83755 0.90700 0.16595 0.14743 0.02050 0.50862 0.24533 0.50172 0.24171 0.49691 0.19656 0.51283 0.26965 0.50727 0.23790 0.49522 0.17109 0.50831 0.19385 0.51941 0.25765 0.51897 0.24927 0.50042 0.21677 0.50810 0.25786 0.50786 0.25702 0.51933 0.25292 0.48315 0.15852 -0.3812 -6.6065 4.9277 8.2506 -78.6686 -100.7921 -97.7002 6.6252 -4.8601 1.0983 13.7184 -8.4051 -5.3132 6.6252 -4.8601 1.0983 -6.4579 6.9921 57.4949 20.1621 -62.9200 35.5112 37.4949 -10.5094 42.7484 -18.6274 -3601.1562 -723.1863 -1024.1388 81.9811 26.7814 119.6439 164.2720 -34.2928 143.7657 -731.2191 -776.9463 -300.3945 40.3031 -4.3485 31.9114 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 0 216.15129999999988 AuxInfo=1/0/N:11,16,15,17,13,14,5,7,10,8,6,12,9,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:31OO1NN2CC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s2s4s6;s3s4;s7;s1s8;s8;s12;s13;s10;s14s15;s5;s5;s3;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598568 0.000000 5.277875 4.054086 0.000000 6.240957 2.343683 2.381735 0.000000 2.873685 2.864441 3.828742 3.877441 0.000000 3.809850 2.415305 2.394780 2.507852 1.524049 0.000000 3.938487 3.647372 1.406328 2.849215 2.564351 1.385192 0.000000 2.425971 3.482335 4.659260 4.673145 1.530935 2.557672 3.444339 0.000000 5.153768 1.271383 2.783041 1.434379 2.567509 1.488633 2.483407 3.393646 0.000000 6.258646 3.532274 1.394382 1.321492 4.317572 2.796902 2.448275 5.138144 2.383732 0.000000 3.311350 4.995559 2.464949 4.349653 3.127709 2.587030 1.510745 3.822347 3.924967 3.778403 0.000000 1.420735 4.880405 5.333135 5.822859 2.575385 3.575422 4.059790 1.419212 4.650504 6.064686 3.920573 0.000000 3.713077 3.235442 5.308040 4.761204 2.566248 3.268367 4.325535 1.418259 3.528973 5.467116 4.989404 2.426079 0.000000 2.466799 5.810123 6.429750 6.824268 3.882487 4.796053 5.264293 2.474855 5.702152 7.095814 5.115161 1.414375 2.818594 0.000000 4.233071 4.503249 6.404514 5.933213 3.873260 4.566116 5.469272 2.470139 4.820370 6.584256 5.976109 2.812566 1.413107 2.443796 0.000000 7.647111 4.808734 2.473946 2.465315 5.827805 4.305542 3.795266 6.607325 3.788009 1.511631 4.924688 7.484258 6.861179 8.450773 7.895798 0.000000 3.750138 5.653779 6.901849 6.870324 4.389211 5.199722 5.868552 2.858347 5.771086 7.323126 6.030264 2.442964 2.446557 1.411903 1.413371 8.635243 0.000000 2.404769 3.857784 4.115196 4.627402 1.101830 2.173721 2.747347 2.164408 3.441358 4.854092 2.802086 2.666684 3.445915 4.071446 4.620798 6.327810 4.869941 0.000000 3.757205 2.452215 4.473141 3.998251 1.105187 2.119167 3.364206 2.148322 2.599425 4.698627 4.096409 3.344498 2.746290 4.536351 4.109626 6.188749 4.840561 1.788948 0.000000 5.700410 5.075587 1.022197 3.288178 4.655038 3.315844 2.099043 5.430959 3.804834 2.094362 2.586946 5.920051 6.158851 6.977295 7.178224 2.614285 7.545567 4.787058 5.377897 0.000000 3.833760 5.731992 2.644462 4.797206 4.058303 3.395472 2.168756 4.500009 4.598109 4.010401 1.107165 4.423980 5.568957 5.424570 6.395365 4.925997 6.334028 3.820985 5.073705 2.411069 0.000000 3.902659 5.528014 2.902686 4.823286 3.663075 3.190164 2.166969 4.605379 4.466687 4.192951 1.107725 4.715079 5.837569 5.979369 6.902195 5.230315 6.963743 3.109622 4.485093 2.876168 1.787425 0.000000 2.229641 5.113572 3.382988 4.941828 2.744997 2.761724 2.168381 3.181438 4.228782 4.591913 1.100063 3.006381 4.479706 4.211363 5.367436 5.851176 5.258411 2.252525 3.788104 3.629166 1.784079 1.788369 0.000000 4.581006 2.378263 5.220555 4.196177 2.736332 3.177905 4.404811 2.158471 2.980298 5.113840 5.345062 3.412272 1.095785 3.914272 2.186849 6.467900 3.445019 3.770451 2.582647 6.159467 5.984506 6.128272 5.015115 0.000000 2.711131 6.864394 7.123631 7.757055 4.758976 5.663488 5.957261 3.466059 6.679395 7.912458 5.560363 2.184418 3.917245 1.098674 3.441440 9.229766 2.181572 4.760333 5.470014 7.559306 5.750952 6.375392 4.591883 5.012882 0.000000 5.327961 4.806050 7.080983 6.317313 4.742165 5.311527 6.274933 3.456431 5.297951 7.079662 6.919802 3.907542 2.176557 3.438223 1.095013 8.307411 2.180569 5.578944 4.828903 7.885241 7.312415 7.859287 6.384864 2.519252 4.349535 0.000000 8.359188 4.764595 3.376375 2.535042 6.295075 4.812849 4.573423 7.054740 3.968000 2.129359 5.837688 8.060811 7.124004 8.988830 8.148707 1.098722 9.027018 6.910081 6.498061 3.672586 5.923515 6.159870 6.701625 6.580647 9.838853 8.434928 0.000000 8.051048 5.501735 2.784416 3.209772 6.296743 4.798353 4.126396 7.235058 4.443155 2.177290 5.071252 8.061258 7.641028 9.119292 8.743161 1.106328 9.427966 6.642852 6.653077 2.665644 5.071375 5.149916 6.088669 7.275851 9.853400 9.224874 1.792519 0.000000 7.814168 5.461886 2.807241 3.187567 6.305525 4.800556 4.146037 6.890114 4.420092 2.175840 5.114864 7.633884 7.112335 8.477883 8.003376 1.106423 8.645796 6.806699 6.797138 2.703196 4.883676 5.538772 6.029678 6.823026 9.190825 8.398140 1.790861 1.790432 0.000000 4.636612 6.628578 7.868598 7.828911 5.484746 6.263663 6.886588 3.953887 6.783579 8.271898 7.001023 3.435028 3.443293 2.173882 2.184535 9.528081 1.095555 5.943791 5.914544 8.472818 7.214273 7.953408 6.218991 4.357848 2.506439 2.521556 9.900877 10.356416 9.464292 0.000000 0.988788 6.551705 6.096378 7.174366 3.853743 4.774835 4.803147 3.256411 6.116499 7.134378 4.002511 1.991712 4.413830 2.508579 4.680059 8.480209 3.910983 3.351492 4.701063 6.424970 4.352746 4.546872 2.913827 5.368148 2.328216 5.760298 9.228198 8.873552 8.573655 4.624260 0.000000 0.8441556 0.2956724 0.2496003 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= 192 192 192 192 192 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 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= 7759 LenP2D= 25746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.80D-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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.373777809201 -761.495288385039 0.878489424162 -762.378826392453 -0.883538007414 -762.740942053383 -0.362115660931 -762.745611147928 -0.004669094545 -762.750415857231 -0.004804709303 -762.750881604926 -0.000465747695 -762.751012474901 -0.000130869975 -762.751109809576 -0.000097334676 -762.751143354728 -0.000033545152 -762.751153218770 -0.000009864042 -762.751059033506 0.000094185264 -762.751058793104 0.000000240402 -762.751059496445 -0.000000703341 -762.751059607793 -0.000000111348 -762.751059638956 -0.000000031163 -762.751059641628 -0.000000002672 -762.751059641842 -0.000000000215 -762.751059641882 -0.000000000040 -762.751059641863 0.000000000019 -762.751059642 20 7.597243812135e+02 -4.122983837071e+03 1.428534574705e+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= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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. -1.49989824e-01 -2.59918535e+00 1.93868690e+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 8 8 7 7 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 -0.001063672 -0.005505169 0.023826610 0.037557605 0.060178409 -0.037360911 0.007238327 0.018193735 -0.014670111 -0.002933057 0.005779816 -0.007524249 0.003729598 0.014511287 0.017543976 0.000280864 0.014668376 -0.008733968 -0.022464977 -0.015513809 -0.000717048 0.005442636 0.000389025 0.000915523 -0.040950126 -0.058996532 0.035624479 0.009661352 -0.012886385 0.020210164 0.018645193 -0.003131822 0.009019639 -0.000984295 0.002983384 -0.005041110 -0.005328177 0.007902399 -0.009663061 -0.000975852 0.001177013 -0.002110805 0.000003573 0.002663750 -0.010329964 -0.013631150 0.003663036 -0.013048084 0.009682307 -0.005929873 -0.005250151 -0.000312313 -0.001936033 -0.005474813 -0.002565614 -0.007471271 -0.002592833 -0.002505932 -0.003389959 0.001343552 -0.005990458 -0.004444734 -0.001730318 -0.002108654 0.001375442 0.003623068 -0.006931959 0.001610482 0.000861432 0.001335327 -0.000546760 0.001994707 0.005232248 -0.006057465 0.004756002 0.001021599 0.000840957 -0.004547179 0.005373394 -0.000713619 0.004269912 -0.001702038 -0.001436096 0.005145301 0.000835595 -0.005277838 0.001141331 0.003510714 -0.002000129 -0.002269854 0.000897940 -0.000699620 0.000788761 0.060178409 0.013998200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.762520324458 -762.762690856834 -0.000170532375 -762.762690135865 0.000000720969 -762.762638292443 0.000051843422 -762.762637722858 0.000000569585 -762.762638765667 -0.000001042810 -762.762638801056 -0.000000035389 -762.762638879678 -0.000000078622 -762.762638883192 -0.000000003514 -762.762638883968 -0.000000000776 -762.762638883949 0.000000000019 -762.762638883969 -0.000000000019 -762.762638884 12 7.590633512264e+02 -4.091560332544e+03 1.413195558263e+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= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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. (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 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 -18.798582 -18.714873 -14.066965 -13.988540 -9.996611 -9.980992 -9.973169 -9.965146 -9.918696 -9.912817 -9.910908 -9.910686 -9.907709 -9.904854 -9.897609 -9.894679 -9.892113 -0.971981 -0.935874 -0.910176 -0.821296 -0.773722 -0.750238 -0.703934 -0.678367 -0.665935 -0.662338 -0.611532 -0.574741 -0.564990 -0.560954 -0.528829 -0.499008 -0.486069 -0.482205 -0.434931 -0.424216 -0.418275 -0.407257 -0.395513 -0.383807 -0.382528 -0.375796 -0.370658 -0.369555 -0.360906 -0.353882 -0.340299 -0.339004 -0.329535 -0.324488 -0.316069 -0.298866 -0.295158 -0.286482 -0.255182 -0.217921 -0.211674 -0.200780 -0.193382 -0.181477 -0.057202 -0.053506 -0.034158 -0.020530 0.024841 0.030224 0.068755 0.081130 0.091427 0.099106 0.103849 0.115241 0.125983 0.133211 0.137437 0.144814 0.146576 0.152435 0.154039 0.164692 0.168063 0.170716 0.178404 0.185795 0.196369 0.206517 0.215400 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41.603672 29.117116 29.117176 22.044145 22.044823 15.957230 15.956345 15.956279 15.956230 15.954254 15.955079 15.955207 15.954716 15.954704 15.956242 15.955752 15.955776 15.954420 2.577671 2.013597 2.393198 2.090557 1.552544 1.623342 1.509865 1.474041 1.715782 1.605497 1.553248 1.747469 1.596411 1.690978 1.585380 1.517917 1.493655 1.437793 1.255681 1.082219 1.394455 1.556582 0.983880 1.310745 1.289123 1.291186 1.187309 1.274034 1.291049 1.267776 1.569684 1.518439 1.653979 1.983074 1.568229 1.492460 1.694655 1.442412 1.491439 1.246995 2.011852 1.734451 1.718369 2.297164 1.981815 1.690630 1.409438 1.610954 1.462926 1.261263 2.016761 1.242797 1.338444 1.425681 1.713721 1.466030 1.112643 1.196348 1.201841 1.137450 1.213374 1.349427 1.068961 1.788161 1.463362 1.195545 1.548122 1.387063 1.713728 1.493135 1.651366 1.605503 1.220763 1.288084 1.324594 1.355618 1.794225 1.559212 1.223025 1.685916 1.373234 1.448177 1.388192 1.565932 1.720896 1.764735 1.728180 1.687783 1.781966 2.138446 1.801175 1.666708 1.820409 2.028133 1.828070 1.957094 1.888819 1.904816 1.928161 2.443049 1.997411 2.262389 2.216120 2.030744 1.924252 2.134168 1.980402 1.766748 2.170782 2.704367 2.447444 2.296523 2.817409 2.371787 2.135631 1.972469 2.272327 3.279582 2.082459 2.143370 2.169430 2.235492 2.544718 2.412274 2.564558 2.593355 2.456139 2.610369 2.829978 2.511328 2.587184 2.713232 3.031009 2.758510 2.950873 2.856901 2.840578 2.866038 2.915319 2.836132 2.899924 2.868130 2.784838 2.588350 2.931488 2.672726 2.791889 2.723881 2.772124 2.828012 2.664828 2.963016 2.936590 2.584236 2.754476 2.617270 3.056465 2.977136 3.433919 3.630030 3.094442 2.976699 5.094335 5.241183 57.410480 57.405613 57.411060 57.408528 57.401062 57.405094 57.386162 57.393627 57.404237 57.394830 57.384719 57.396901 57.385431 80.074445 80.070392 105.844957 105.842087 7.590633512264D+02 PT3655.300S 2018-03-17T06:45:30.000+01:00 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 O N N 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 -0.474587 -0.206918 -0.436279 0.003364 -0.709634 0.113687 0.325465 0.351291 -0.041827 0.135467 -0.858923 0.140557 -0.354807 -0.424441 -0.264347 -0.792350 -0.211512 0.246051 0.256578 0.306532 0.217521 0.254830 0.333688 0.297840 0.222943 0.231763 0.282810 0.234044 0.235121 0.227749 0.358325 0.00000 -9.98099 -9.97317 -9.96515 -9.91870 -9.91282 -9.91091 -9.91069 -9.90771 -9.90485 -9.89761 -9.89468 -9.89211 -0.97198 -0.93587 -0.91018 -0.82130 -0.77372 -0.75024 -0.70393 -0.67837 -0.66593 -0.66234 -0.61153 -0.57474 -0.56499 -0.56095 -0.52883 -0.49901 -0.48607 -0.48220 -0.43493 -0.42422 -0.41827 -0.40726 -0.39551 -0.38381 -0.38253 -0.37580 -0.37066 -0.36956 -0.36091 -0.35388 -0.34030 -0.33900 -0.32953 -0.32449 -0.31607 -0.29887 -0.29516 -0.28648 -0.25518 -0.21792 -0.21167 -0.20078 -0.19338 -0.18148 -0.05720 -0.05351 -0.03416 -0.02053 0.02484 0.03022 0.06876 0.08113 0.09143 0.09911 0.10385 0.11524 0.12598 0.13321 0.13744 0.14481 0.14658 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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|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 -18.79858 -18.71487 -14.06696 -13.98854 -9.99661 -9.98099 -9.97317 -9.96515 -9.91870 -9.91282 -9.91091 -9.91069 -9.90771 -9.90485 -9.89761 -9.89468 -9.89211 -0.97198 -0.93587 -0.91018 -0.82130 -0.77372 -0.75024 -0.70393 -0.67837 -0.66593 -0.66234 -0.61153 -0.57474 -0.56499 -0.56095 -0.52883 -0.49901 -0.48607 -0.48220 -0.43493 -0.42422 -0.41827 -0.40726 -0.39551 -0.38381 -0.38253 -0.37580 -0.37066 -0.36956 -0.36091 -0.35388 -0.34030 -0.33900 -0.32953 -0.32449 -0.31607 -0.29887 -0.29516 -0.28648 -0.25518 -0.21792 -0.21167 -0.20078 -0.19338 -0.18148 -0.05720 -0.05351 -0.03416 -0.02053 0.02484 0.03022 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0.51603 0.25835 0.48338 0.15997 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 O N N 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 -0.480532 -0.259099 -0.401939 0.002547 -0.690678 0.121980 0.292640 0.354406 -0.040217 0.126238 -0.837880 0.131032 -0.355857 -0.396810 -0.256829 -0.775677 -0.215332 0.239446 0.258484 0.314838 0.219834 0.247700 0.331477 0.298546 0.212139 0.228600 0.286235 0.229636 0.232796 0.225622 0.356657 0.00000 -2.92629909e-01 -2.69745397e+00 2.00103344e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7438 -6.8562 5.0861 8.5691 -77.0222 -101.5840 -98.4780 7.3680 -6.4088 1.3064 15.3392 -9.2226 -6.1166 7.3680 -6.4088 1.3064 -9.7605 5.9213 59.7089 19.3783 -66.5542 38.0073 37.3380 -11.1914 43.6445 -18.6638 -3765.0165 -722.0696 -1046.6169 80.0408 27.6927 123.9073 176.6419 -25.0766 153.9514 -763.9512 -806.8787 -307.1148 40.5375 1.7358 34.6329 0 -762.7626389 4.683E-9 2.426E-5 11.4043017,-6.8567758,-4.5475259,5.4778995,-4.7647797,0.9712926 C01 [X(C13H14N2O2)] -0.2926299 -2.697454 2.0010334 @ -0.000003516 -0.000021430 0.000004652 0.000010815 -0.000011573 0.000004348 -0.000068930 0.000024295 -0.000040333 0.000054829 0.000042872 0.000013432 -0.000005700 -0.000003521 -0.000034811 0.000010724 -0.000034929 0.000067347 0.000074982 0.000039195 0.000025296 -0.000001185 0.000007491 0.000023920 -0.000071745 0.000010759 -0.000082987 -0.000014024 -0.000086251 0.000007559 -0.000033704 0.000020117 -0.000008094 0.000000107 0.000017957 -0.000008092 0.000005124 0.000001570 -0.000025039 0.000003721 -0.000017633 0.000009314 -0.000004283 -0.000002804 0.000002085 0.000025843 0.000024748 0.000020955 0.000002352 -0.000006026 0.000008178 0.000001469 0.000008864 0.000003591 -0.000001775 0.000000631 -0.000005194 0.000012377 -0.000005512 0.000003329 0.000008655 -0.000001905 0.000008635 -0.000003948 0.000009612 -0.000003509 0.000005526 0.000000158 -0.000000790 -0.000000812 -0.000007509 0.000000498 -0.000004603 -0.000000250 0.000006172 0.000006178 -0.000007796 -0.000000071 -0.000002677 -0.000005800 -0.000005709 -0.000007852 -0.000005521 -0.000005780 -0.000003179 -0.000003196 -0.000005956 0.000001573 -0.000004464 0.000002428 0.000003659 0.000017852 0.000014626 216.15129999999988 AuxInfo=1/0/N:11,16,15,17,13,14,5,7,10,8,6,12,9,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:31OO1NN2CC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s2s4s6;s3s4;s7;s1s8;s8;s12;s13;s10;s14s15;s5;s5;s3;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000270272 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:11,16,15,17,13,14,5,7,10,8,6,12,9,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:31OO1NN2CC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s2s4s6;s3s4;s7;s1s8;s8;s12;s13;s10;s14s15;s5;s5;s3;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21607.inp" -scrdir="/scratch/" chk=000270272-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 000270272 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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| 0.000160 0.000057 0.089737 0.030959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.221906e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.5388081475 198 464 198 61 61 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 0 216.15129999999988 AuxInfo=1/0/N:11,16,15,17,13,14,5,7,10,8,6,12,9,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:31OO1NN2CC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s2s4s6;s3s4;s7;s1s8;s8;s12;s13;s10;s14s15;s5;s5;s3;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598568 0.000000 5.277875 4.054086 0.000000 6.240957 2.343682 2.381735 0.000000 2.873685 2.864440 3.828742 3.877441 0.000000 3.809850 2.415305 2.394780 2.507852 1.524049 0.000000 3.938488 3.647371 1.406328 2.849216 2.564351 1.385193 0.000000 2.425972 3.482335 4.659260 4.673145 1.530935 2.557672 3.444340 0.000000 5.153768 1.271383 2.783040 1.434380 2.567508 1.488632 2.483407 3.393645 0.000000 6.258646 3.532274 1.394381 1.321493 4.317572 2.796902 2.448275 5.138144 2.383732 0.000000 3.311351 4.995559 2.464949 4.349654 3.127709 2.587031 1.510745 3.822348 3.924967 3.778403 0.000000 1.420735 4.880405 5.333134 5.822858 2.575385 3.575421 4.059791 1.419212 4.650503 6.064685 3.920574 0.000000 3.713076 3.235442 5.308040 4.761204 2.566248 3.268366 4.325536 1.418258 3.528973 5.467116 4.989404 2.426078 0.000000 2.466798 5.810123 6.429750 6.824268 3.882487 4.796053 5.264294 2.474856 5.702151 7.095815 5.115162 1.414375 2.818593 0.000000 4.233072 4.503250 6.404514 5.933214 3.873260 4.566117 5.469273 2.470139 4.820370 6.584257 5.976110 2.812566 1.413108 2.443796 0.000000 7.647111 4.808733 2.473946 2.465314 5.827804 4.305541 3.795265 6.607325 3.788009 1.511630 4.924688 7.484257 6.861178 8.450773 7.895798 0.000000 3.750137 5.653780 6.901849 6.870324 4.389211 5.199722 5.868552 2.858347 5.771086 7.323127 6.030265 2.442964 2.446557 1.411903 1.413371 8.635243 0.000000 2.404769 3.857784 4.115196 4.627403 1.101831 2.173722 2.747347 2.164408 3.441358 4.854092 2.802087 2.666684 3.445915 4.071446 4.620799 6.327810 4.869941 0.000000 3.757205 2.452215 4.473141 3.998251 1.105186 2.119167 3.364206 2.148321 2.599425 4.698628 4.096409 3.344497 2.746290 4.536351 4.109626 6.188749 4.840561 1.788948 0.000000 5.700410 5.075586 1.022198 3.288178 4.655038 3.315845 2.099043 5.430959 3.804834 2.094361 2.586947 5.920051 6.158851 6.977296 7.178225 2.614285 7.545567 4.787059 5.377897 0.000000 3.833760 5.731991 2.644462 4.797207 4.058303 3.395472 2.168756 4.500009 4.598109 4.010401 1.107164 4.423980 5.568957 5.424571 6.395365 4.925997 6.334028 3.820984 5.073705 2.411070 0.000000 3.902659 5.528013 2.902686 4.823286 3.663075 3.190165 2.166969 4.605379 4.466686 4.192951 1.107724 4.715079 5.837568 5.979369 6.902195 5.230315 6.963743 3.109622 4.485094 2.876167 1.787424 0.000000 2.229642 5.113571 3.382988 4.941827 2.744997 2.761724 2.168381 3.181439 4.228782 4.591913 1.100062 3.006382 4.479706 4.211364 5.367437 5.851176 5.258412 2.252525 3.788104 3.629166 1.784078 1.788368 0.000000 4.581006 2.378263 5.220555 4.196178 2.736332 3.177905 4.404811 2.158470 2.980298 5.113841 5.345063 3.412272 1.095785 3.914272 2.186849 6.467899 3.445019 3.770451 2.582647 6.159467 5.984506 6.128272 5.015115 0.000000 2.711131 6.864394 7.123631 7.757055 4.758977 5.663488 5.957262 3.466060 6.679395 7.912458 5.560363 2.184418 3.917245 1.098674 3.441440 9.229766 2.181572 4.760333 5.470014 7.559307 5.750952 6.375392 4.591884 5.012882 0.000000 5.327961 4.806050 7.080982 6.317312 4.742164 5.311526 6.274932 3.456430 5.297951 7.079662 6.919802 3.907541 2.176557 3.438223 1.095012 8.307410 2.180569 5.578943 4.828902 7.885241 7.312414 7.859287 6.384864 2.519252 4.349535 0.000000 8.359188 4.764595 3.376375 2.535042 6.295074 4.812849 4.573422 7.054740 3.968000 2.129359 5.837687 8.060811 7.124004 8.988830 8.148707 1.098721 9.027018 6.910081 6.498061 3.672585 5.923515 6.159869 6.701624 6.580647 9.838853 8.434927 0.000000 8.051048 5.501735 2.784417 3.209772 6.296742 4.798353 4.126396 7.235058 4.443155 2.177290 5.071252 8.061258 7.641028 9.119293 8.743162 1.106329 9.427967 6.642852 6.653078 2.665644 5.071375 5.149916 6.088669 7.275852 9.853400 9.224874 1.792520 0.000000 7.814168 5.461886 2.807241 3.187567 6.305525 4.800556 4.146037 6.890114 4.420092 2.175841 5.114864 7.633884 7.112336 8.477883 8.003377 1.106423 8.645797 6.806700 6.797139 2.703196 4.883677 5.538771 6.029678 6.823027 9.190826 8.398140 1.790861 1.790433 0.000000 4.636612 6.628577 7.868598 7.828911 5.484746 6.263662 6.886588 3.953887 6.783579 8.271898 7.001023 3.435027 3.443292 2.173882 2.184535 9.528081 1.095555 5.943790 5.914544 8.472818 7.214273 7.953408 6.218991 4.357848 2.506439 2.521556 9.900877 10.356416 9.464292 0.000000 0.988788 6.551704 6.096378 7.174366 3.853744 4.774834 4.803147 3.256411 6.116499 7.134378 4.002511 1.991712 4.413830 2.508579 4.680059 8.480208 3.910983 3.351491 4.701063 6.424970 4.352746 4.546871 2.913827 5.368148 2.328216 5.760298 9.228197 8.873552 8.573654 4.624260 0.000000 C13H14N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:11,16,15,17,13,14,5,7,10,8,6,12,9,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:31OO1NN2CC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s2s4s6;s3s4;s7;s1s8;s8;s12;s13;s10;s14s15;s5;s5;s3;s11;s11;s11;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8441557 0.2956724 0.2496003 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= 7759 LenP2D= 25746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.80D-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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.387791057047 -761.524030981344 0.863760075703 -762.412931377916 -0.888900396572 -762.750272909936 -0.337341532020 -762.756302735232 -0.006029825295 -762.761501705133 -0.005198969902 -762.762231973829 -0.000730268696 -762.762433585584 -0.000201611755 -762.762633746673 -0.000200161089 -762.762714298275 -0.000080551602 -762.762733902094 -0.000019603819 -762.762736422583 -0.000002520489 -762.762632666303 0.000103756280 -762.762632845163 -0.000000178860 -762.762632917239 -0.000000072076 -762.762633059108 -0.000000141869 -762.762633071513 -0.000000012405 -762.762633071854 -0.000000000342 -762.762633071965 -0.000000000111 -762.762633071985 -0.000000000020 -762.762633071971 0.000000000014 -762.762633072 21 7.590633525145e+02 -4.091559804424e+03 1.413195010690e+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=198023981. 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= 8.71D-15 1.04D-09 XBig12= 4.41D+02 9.71D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 1.46D+02 1.65D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 5.79D-01 7.14D-02. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 1.91D-04 2.13D-03. 67 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 2.78D-08 1.60D-05. 9 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 2.41D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 1.02D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.399 6.450 174.235 3.348 -3.764 107.662 301.578 29.421 410.152 6.972 -35.615 203.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006S 2018-03-17T06:54:11.000+01:00 -18.79858 -18.71488 -14.06697 -13.98855 -9.99662 -9.98101 -9.97318 -9.96516 -9.91870 -9.91282 -9.91091 -9.91068 -9.90772 -9.90486 -9.89761 -9.89469 -9.89212 -0.97198 -0.93587 -0.91018 -0.82130 -0.77373 -0.75024 -0.70394 -0.67837 -0.66594 -0.66234 -0.61154 -0.57475 -0.56500 -0.56096 -0.52883 -0.49901 -0.48607 -0.48221 -0.43494 -0.42423 -0.41828 -0.40726 -0.39551 -0.38381 -0.38253 -0.37580 -0.37066 -0.36956 -0.36091 -0.35389 -0.34030 -0.33901 -0.32954 -0.32449 -0.31608 -0.29887 -0.29516 -0.28648 -0.25519 -0.21792 -0.21168 -0.20079 -0.19339 -0.18148 -0.05721 -0.05351 -0.03417 -0.02053 0.02484 0.03023 0.06874 0.08114 0.09142 0.09910 0.10384 0.11524 0.12599 0.13322 0.13740 0.14481 0.14656 0.15242 0.15404 0.16468 0.16800 0.17069 0.17840 0.18578 0.19633 0.20650 0.21539 0.22608 0.23186 0.24306 0.24834 0.25127 0.25985 0.26246 0.26517 0.27041 0.27477 0.28340 0.29446 0.30056 0.32032 0.33742 0.34265 0.34413 0.34602 0.35067 0.36452 0.36802 0.37498 0.38244 0.38996 0.39165 0.39632 0.40204 0.40882 0.41653 0.42014 0.43219 0.45199 0.45809 0.46650 0.47309 0.49201 0.51799 0.52203 0.53694 0.54430 0.55691 0.56234 0.56950 0.58081 0.59122 0.61311 0.62509 0.65407 0.66749 0.68607 0.70373 0.71685 0.72045 0.74366 0.74948 0.75700 0.78715 0.79917 0.81721 0.83305 0.84064 0.85895 0.87781 0.89145 0.91440 0.93496 0.94316 0.96167 0.96890 1.01007 1.02971 1.04241 1.04705 1.05900 1.07957 1.09449 1.11581 1.12529 1.14984 1.15627 1.16908 1.19923 1.22311 1.23877 1.28227 1.33420 1.34908 1.38185 1.41563 1.42569 1.48650 1.74193 1.76912 22.30109 22.39656 22.44280 22.54664 22.55544 22.58545 22.61187 22.62675 22.66462 22.67584 22.69065 22.72839 22.79143 31.45606 31.53895 41.52251 41.60366 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 O N N 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 -0.480538 -0.259059 -0.401375 0.002798 -0.690534 0.122544 0.292120 0.354351 -0.040560 0.125794 -0.837822 0.130895 -0.355921 -0.396686 -0.256801 -0.775742 -0.215324 0.239371 0.258428 0.314815 0.219806 0.247678 0.331420 0.298553 0.212176 0.228576 0.286253 0.229652 0.232823 0.225644 0.356664 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 O N N C C C C C C C C C C C C C -0.123874 -0.259059 -0.086560 0.002798 -0.192735 0.122544 0.292120 0.354351 -0.040560 0.125794 -0.038918 0.130895 -0.057369 -0.184510 -0.028225 -0.027014 0.010320 0.00000 1.33714089e-01 3.10292895e+00 -1.31119309e+00 1.92399247e+02 6.44987007e+00 1.74235030e+02 3.34834586e+00 -3.76436680e+00 1.07661807e+02 -13.5511 -4.2601 -0.0007 -0.0003 0.0006 7.5042 16.8537 40.5047 63.5333 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 16.5672 40.4778 63.5305 81.0788 94.4585 105.1242 166.1267 177.2413 186.0101 192.8323 260.7216 280.6545 312.9323 345.9795 357.1597 364.5582 426.3642 437.1478 489.8679 512.2330 518.8500 545.7039 557.7128 569.2535 591.6014 598.7466 621.0786 631.4885 702.9410 749.2141 754.9710 757.3931 808.9731 833.8288 851.0210 864.6937 940.6278 947.1894 964.4316 993.7445 1033.2566 1038.0158 1046.7839 1051.5733 1057.3731 1080.0448 1096.0280 1154.2424 1169.9413 1185.4537 1210.5276 1219.1944 1233.1764 1287.6313 1303.0116 1320.2168 1331.6639 1390.9849 1391.4197 1411.6387 1426.4907 1436.0246 1454.1121 1462.5131 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