Gaussian 09 GINC-KIMIK2097 CBGUSER 000137292 EM64L-G09RevD.01 12-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 210.1665999999999 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30198.inp" -scrdir="/scratch/" chk=000137292.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137292 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 7 6 7 8 9 10 11 18 12 19 13 20 14 21 15 22 16 23 16 24 17 25 17 26 27 28 1.3896 1.3576 1.3374 1.434 1.3697 1.4358 1.4074 1.3992 1.3994 1.3949 1.3949 1.0808 1.3949 1.0871 1.3948 1.0872 1.3948 1.0872 1.3948 1.0874 1.3947 1.0861 1.3949 1.0861 1.3947 1.0862 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 5 2 2 6 3 3 8 4 4 10 3 3 4 5 5 12 5 5 13 6 6 14 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 7 7 6 7 7 8 9 9 10 11 11 4 18 18 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28 109.2706 105.1038 115.6908 109.6683 134.6409 120.8054 112.1121 127.0824 120.274 120.3402 119.3858 120.0029 120.0016 119.9955 103.8452 127.3232 128.8305 120.3103 121.4558 118.2338 120.2958 121.8994 117.8048 119.9999 121.734 118.2631 120.0009 121.7259 118.2713 119.9986 120.019 119.9823 120.0074 120.0264 119.9662 120.0054 120.0186 119.9758 119.9981 120.0278 119.9741 120.002 120.0038 119.9942 120.0003 120.0044 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 1 1 1 1 7 7 1 1 5 5 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 3 3 4 4 5 5 5 5 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 5 7 6 7 8 9 8 9 4 18 4 18 10 11 10 11 3 18 3 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 28 0.0026 179.9257 -0.0052 179.8948 0.001 -179.9088 0.1262 -0.0002 -179.9652 0.0055 -179.6273 -179.907 0.4602 150.1168 -29.8774 -30.0065 149.9994 -0.004 179.6211 -179.8897 -0.2646 -179.9512 0.038 0.014 -179.9967 179.9574 -0.0302 -0.0079 -179.9954 -179.9831 -0.6229 0.0111 179.3713 179.9847 -0.5315 -0.0095 179.4743 -0.0132 179.9936 179.9972 0.004 0.0009 179.9994 179.9889 -0.0125 -0.0044 179.8567 -179.3866 0.4745 0.0011 179.8934 -179.5003 0.3919 0.0062 -179.9897 179.9993 0.0035 0.0 179.9958 -179.9985 -0.0027 -0.0039 179.9987 -179.8651 0.1375 0.0056 -179.9971 -179.8867 0.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6753 LenP2D= 22593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.58D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.01639 0.01941 0.01959 0.01987 0.02078 0.02105 0.02125 0.02130 0.02132 0.02145 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02160 0.02218 0.02335 0.03218 0.15721 0.15801 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16015 0.16175 0.21959 0.22000 0.22002 0.22016 0.22816 0.23492 0.24372 0.24949 0.24992 0.25280 0.25632 0.30610 0.32454 0.35119 0.35145 0.35152 0.35230 0.35259 0.35262 0.35265 0.35267 0.35273 0.35587 0.36561 0.40608 0.41380 0.42094 0.42204 0.42285 0.42891 0.44588 0.45897 0.46182 0.46412 0.46483 0.46496 0.46509 0.46572 0.48402 0.48986 0.55940 0.57281 RFO step: Lambda=-3.53840146D-06. 1 2 3 0.00213085 0.00000283 0.00000000 0.00000668 0.00000645 0.00000645 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 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 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 2.76342 2.65618 2.57800 2.76768 2.62324 2.79268 2.72368 2.68791 2.68809 2.68305 2.68822 2.05239 2.66282 2.07043 2.66413 2.06788 2.66725 2.07015 2.66219 2.06853 2.67478 2.06986 2.67373 2.06978 2.67129 2.07020 2.67584 2.07014 2.07002 2.07028 1.90042 1.82741 2.04693 1.89431 2.34195 2.09458 1.94831 2.24030 2.10006 2.10361 2.07952 2.10703 2.10065 2.07551 1.85433 2.21172 2.21714 2.10102 2.09466 2.08750 2.09827 2.08224 2.10268 2.10401 2.09896 2.08021 2.10169 2.07629 2.10521 2.09837 2.08950 2.09532 2.10074 2.08799 2.09445 2.09788 2.08979 2.09552 2.10026 2.08906 2.09386 2.08845 2.09681 2.09792 2.08701 2.09782 2.09835 0.00080 3.14153 -0.00017 3.14030 -0.00113 -3.13388 0.00822 0.00785 -3.13323 -0.00050 -3.13934 3.14096 0.00212 -3.13548 0.00533 0.00592 -3.13646 0.00106 3.13989 -3.14035 -0.00152 -3.14123 0.00076 -0.00014 -3.14134 3.14115 0.00010 0.00007 -3.14099 3.14089 -0.00009 0.00008 -3.14091 -3.14077 0.00004 0.00005 3.14086 0.00006 -3.14119 3.14126 0.00000 0.00010 -3.14131 3.14115 -0.00026 -0.00007 -3.14158 3.14092 -0.00059 -0.00018 3.14152 -3.14098 0.00072 0.00010 -3.14147 3.14136 -0.00022 -0.00018 3.14139 3.14123 -0.00039 -0.00006 3.14148 3.14145 -0.00020 0.00018 -3.14135 -3.14151 0.00014 -0.00082 0.00077 0.00051 -0.00018 0.00001 -0.00009 -0.00017 0.00004 0.00007 0.00013 -0.00005 0.00007 -0.00008 0.00001 -0.00009 0.00002 -0.00012 0.00004 0.00001 0.00003 0.00003 0.00002 -0.00001 0.00003 0.00007 0.00003 -0.00006 0.00002 0.00000 0.00001 0.00001 0.00011 -0.00002 -0.00010 0.00012 -0.00009 -0.00001 0.00010 0.00002 -0.00008 0.00006 -0.00011 0.00001 0.00010 -0.00001 0.00019 -0.00018 -0.00008 -0.00004 0.00012 -0.00004 -0.00011 0.00015 -0.00007 -0.00016 0.00023 -0.00008 -0.00007 0.00015 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00342 0.00124 0.00151 -0.00024 0.00048 -0.00031 -0.00035 0.00030 0.00028 0.00042 -0.00006 0.00028 -0.00015 0.00006 -0.00009 0.00013 -0.00017 0.00026 0.00021 0.00016 0.00023 0.00016 0.00003 0.00016 0.00035 0.00016 -0.00004 0.00011 0.00003 0.00006 0.00066 0.00017 0.00044 -0.00039 -0.00005 -0.00051 -0.00003 0.00054 0.00025 -0.00059 0.00034 -0.00070 -0.00004 0.00074 -0.00041 0.00143 -0.00105 -0.00044 -0.00041 0.00085 -0.00019 -0.00106 0.00125 -0.00052 -0.00149 0.00199 -0.00049 -0.00082 0.00131 0.00027 -0.00033 0.00006 0.00004 -0.00026 0.00023 0.00002 -0.00021 0.00019 0.00002 -0.00034 0.00032 -0.00002 -0.00007 0.00009 0.00023 -0.00014 -0.00009 -0.00108 0.00146 0.00120 0.00032 0.00058 0.00066 0.00054 0.00102 0.00089 -0.00082 -0.00228 -0.00115 -0.00261 0.00033 0.00056 0.00002 0.00026 0.00013 0.00166 0.00041 0.00194 0.00011 -0.00001 0.00023 0.00012 0.00002 -0.00010 -0.00010 -0.00022 -0.00004 0.00046 -0.00027 0.00022 0.00014 0.00080 0.00038 0.00103 -0.00018 -0.00009 -0.00007 0.00002 -0.00007 -0.00005 0.00005 0.00007 0.00000 -0.00012 -0.00046 -0.00058 -0.00021 -0.00017 -0.00088 -0.00083 0.00000 0.00008 -0.00009 0.00000 0.00013 0.00004 0.00010 0.00002 0.00016 0.00000 0.00028 0.00012 -0.00006 0.00011 -0.00011 0.00006 -0.00075 0.00076 -0.00007 -0.00033 -0.00015 -0.00009 -0.00016 -0.00010 0.00003 0.00009 -0.00014 -0.00004 -0.00004 -0.00002 -0.00014 -0.00005 -0.00018 -0.00007 -0.00002 -0.00006 -0.00012 -0.00005 -0.00005 -0.00005 -0.00008 -0.00004 -0.00019 -0.00003 -0.00002 -0.00002 0.00008 0.00040 -0.00023 -0.00060 0.00083 0.00017 -0.00045 0.00028 -0.00010 0.00011 -0.00001 -0.00012 0.00014 -0.00002 0.00058 0.00026 -0.00083 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 0.00005 -0.00026 0.00021 -0.00003 0.00007 -0.00004 -0.00004 0.00015 -0.00011 -0.00005 0.00013 -0.00009 -0.00011 0.00028 -0.00017 -0.00002 0.00013 -0.00010 0.00008 -0.00007 -0.00001 0.00013 -0.00012 -0.00001 -0.00020 -0.00036 -0.00125 0.00044 0.00156 -0.00099 -0.00100 0.00018 0.00017 0.00212 0.00038 0.00102 -0.00071 0.00329 0.00304 0.00197 0.00172 -0.00235 -0.00061 -0.00112 0.00063 -0.00009 -0.00011 -0.00008 -0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00028 0.00023 0.00006 -0.00004 -0.00019 -0.00029 0.00009 -0.00010 0.00010 -0.00009 0.00009 -0.00003 0.00009 -0.00003 -0.00018 0.00002 -0.00013 0.00008 -0.00001 -0.00002 0.00010 0.00008 0.00000 -0.00013 0.00018 0.00005 -0.00009 0.00004 0.00003 0.00016 -0.00001 0.00019 -0.00022 -0.00001 0.00011 -0.00010 0.00012 -0.00009 -0.00417 0.00200 0.00144 -0.00057 0.00033 -0.00040 -0.00052 0.00020 0.00031 0.00050 -0.00019 0.00024 -0.00019 0.00004 -0.00023 0.00008 -0.00034 0.00018 0.00019 0.00010 0.00010 0.00011 -0.00002 0.00011 0.00027 0.00012 -0.00022 0.00008 0.00002 0.00005 0.00073 0.00057 0.00021 -0.00100 0.00079 -0.00034 -0.00048 0.00083 0.00014 -0.00048 0.00034 -0.00082 0.00010 0.00072 0.00017 0.00170 -0.00187 -0.00044 -0.00047 0.00090 -0.00018 -0.00107 0.00125 -0.00047 -0.00174 0.00221 -0.00052 -0.00075 0.00127 0.00023 -0.00018 -0.00004 -0.00001 -0.00013 0.00014 -0.00009 0.00007 0.00001 -0.00001 -0.00021 0.00021 0.00006 -0.00014 0.00008 0.00036 -0.00026 -0.00010 -0.00128 0.00109 -0.00005 0.00075 0.00213 -0.00033 -0.00046 0.00119 0.00106 0.00130 -0.00193 -0.00012 -0.00335 0.00362 0.00361 0.00198 0.00197 -0.00222 0.00102 -0.00070 0.00254 0.00001 -0.00011 0.00015 0.00002 0.00002 -0.00010 -0.00011 -0.00023 0.00000 0.00043 0.00001 0.00044 0.00020 0.00076 0.00019 0.00074 -0.00009 -0.00019 0.00004 -0.00007 0.00002 -0.00008 0.00014 0.00004 -0.00018 -0.00009 -0.00060 -0.00051 -0.00022 -0.00018 -0.00079 -0.00075 -0.00001 -0.00005 0.00010 0.00005 0.00004 0.00009 0.00014 0.00019 0.00015 0.00019 0.00006 0.00010 0.00005 0.00001 0.00002 -0.00003 2.75925 2.65818 2.57944 2.76712 2.62357 2.79228 2.72316 2.68811 2.68840 2.68356 2.68802 2.05263 2.66263 2.07047 2.66390 2.06796 2.66691 2.07033 2.66238 2.06863 2.67489 2.06997 2.67371 2.06989 2.67155 2.07032 2.67562 2.07022 2.07003 2.07032 1.90115 1.82798 2.04713 1.89332 2.34274 2.09423 1.94783 2.24112 2.10020 2.10313 2.07986 2.10620 2.10075 2.07623 1.85450 2.21342 2.21526 2.10058 2.09420 2.08841 2.09809 2.08117 2.10393 2.10355 2.09722 2.08242 2.10117 2.07554 2.10647 2.09859 2.08931 2.09528 2.10073 2.08786 2.09459 2.09779 2.08986 2.09554 2.10026 2.08885 2.09407 2.08852 2.09667 2.09800 2.08738 2.09756 2.09825 -0.00048 -3.14056 -0.00023 3.14105 0.00100 -3.13421 0.00776 0.00905 -3.13217 0.00081 -3.14126 3.14084 -0.00123 -3.13185 0.00894 0.00791 -3.13449 -0.00117 3.14091 -3.14105 0.00102 -3.14122 0.00065 0.00000 -3.14132 3.14117 0.00000 -0.00005 -3.14122 3.14089 0.00033 0.00009 -3.14047 -3.14057 0.00080 0.00023 -3.14158 -0.00003 -3.14139 3.14129 -0.00007 0.00012 -3.14139 3.14129 -0.00022 -0.00025 3.14151 3.14031 -0.00111 -0.00040 3.14133 3.14142 -0.00004 0.00010 -3.14152 3.14146 -0.00016 -0.00014 3.14148 3.14136 -0.00020 0.00009 -3.14152 3.14151 -0.00010 0.00023 -3.14134 -3.14150 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000824 0.000118 0.007589 0.002132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.838600e-06 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 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 7 6 7 8 9 10 11 18 12 19 13 20 14 21 15 22 16 23 16 24 17 25 17 26 27 28 1.4623 1.4056 1.3642 1.4646 1.3882 1.4778 1.4413 1.4224 1.4225 1.4198 1.4225 1.0861 1.4091 1.0956 1.4098 1.0943 1.4115 1.0955 1.4088 1.0946 1.4154 1.0953 1.4149 1.0953 1.4136 1.0955 1.416 1.0955 1.0954 1.0955 -DE/DX = -0.0008|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 1 1 1 5 2 2 6 3 3 8 4 4 10 3 3 4 5 5 12 5 5 13 6 6 14 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 7 7 6 7 7 8 9 9 10 11 11 4 18 18 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28 108.8861 104.7026 117.2802 108.5361 134.1837 120.0104 111.63 128.3596 120.3243 120.5278 119.1479 120.7237 120.3581 118.9182 106.2452 126.7221 127.0325 120.3794 120.0154 119.6052 120.222 119.3035 120.4745 120.551 120.2615 119.1875 120.4179 118.9625 120.6195 120.2275 119.7193 120.0532 120.3636 119.633 120.0033 120.1994 119.736 120.0646 120.3363 119.6944 119.9693 119.6596 120.1384 120.202 119.5771 120.1963 120.2266 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 2 2 1 1 1 1 7 7 1 1 5 5 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 3 3 4 4 5 5 5 5 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 4 5 7 6 7 8 9 8 9 4 18 4 18 10 11 10 11 3 18 3 18 12 19 12 19 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 0.0459 -180.0036 -0.0099 179.9258 -0.0647 -179.5583 0.471 0.45 -179.5208 -0.0285 -179.8708 179.9638 0.1214 -179.6495 0.3052 0.3393 -179.706 0.0607 179.9024 -179.9289 -0.0872 -179.9795 0.0434 -0.0083 -179.9855 179.9749 0.0056 0.0038 -179.9655 179.9599 -0.0053 0.0045 -179.9606 -179.9529 0.0025 0.0027 -180.042 0.0034 -179.9771 179.9807 0.0001 0.0056 -179.9839 179.9745 -0.015 -0.0043 180.0005 179.9613 -0.0339 -0.0102 179.9957 180.0352 0.041 0.006 -179.9929 179.9865 -0.0124 -0.0105 179.9884 179.979 -0.0221 -0.0032 -180.0067 179.992 -0.0115 0.0104 -179.9861 -179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.389610 0.000000 1.357644 2.240420 0.000000 2.165250 1.337441 2.186191 0.000000 2.363778 3.567082 1.433978 3.614296 0.000000 3.543720 2.411843 3.590509 1.435766 4.999004 0.000000 2.229608 2.277380 1.369731 1.407362 2.587032 2.545356 0.000000 3.654527 4.697323 2.457078 4.415140 1.399238 5.655983 3.110641 0.000000 2.729453 4.112675 2.458012 4.553252 1.399378 5.987100 3.793813 2.416137 0.000000 4.577131 3.623222 4.308709 2.451582 5.602356 1.394938 3.043431 5.980064 6.751177 0.000000 4.207919 2.883506 4.582063 2.451550 6.006403 1.394920 3.736368 6.801180 6.833106 2.416033 0.000000 4.787030 5.956253 3.735405 5.785027 2.423531 7.047891 4.502815 1.394855 2.789897 7.358413 8.175609 0.000000 4.124228 5.506834 3.735867 5.890980 2.423417 7.316151 4.999063 2.789627 1.394787 7.997554 8.202088 2.415941 0.000000 5.872679 4.788950 5.686793 3.729134 6.990493 2.415965 4.418867 7.334571 8.133509 1.394780 2.789690 8.705454 9.388289 0.000000 5.589743 4.256917 5.896618 3.729138 7.318305 2.415979 4.921826 8.018146 8.201661 2.789713 1.394801 9.406332 9.563139 2.415942 0.000000 4.974167 6.293397 4.232331 6.408672 2.798353 7.774316 5.285074 2.415818 2.416072 8.261054 8.794833 1.394711 1.394948 9.641352 10.102463 0.000000 6.295745 5.042951 6.359428 4.225486 7.742911 2.789720 5.196853 8.249874 8.774894 2.415844 2.415984 9.641111 10.093892 1.394721 1.394964 10.481556 0.000000 3.275831 3.321302 2.199905 2.248646 3.036919 2.966342 1.080831 3.067018 4.392559 3.004532 4.254711 4.425212 5.428483 4.307877 5.256705 5.441746 5.278289 0.000000 4.047829 4.834733 2.707385 4.250134 2.174220 5.306159 2.848058 1.087106 3.412865 5.413322 6.535049 2.135909 3.876362 6.708414 7.642337 3.388750 7.717056 2.438899 0.000000 2.416069 3.768556 2.716510 4.512142 2.179028 5.930087 4.078126 3.415728 1.087198 6.856897 6.602702 3.876517 2.131225 8.203298 7.992074 3.386004 8.701888 4.872871 4.335654 0.000000 4.630825 3.951917 4.091131 2.703588 5.225020 2.173271 2.799522 5.402299 6.462178 1.087168 3.412618 6.735990 7.612203 2.136212 3.876487 7.729990 3.389004 2.479657 4.737557 6.715248 0.000000 3.955104 2.647622 4.591516 2.703507 5.973821 2.173387 4.029628 6.924619 6.614163 3.412819 1.087427 8.250549 7.991699 3.876738 2.136533 8.719499 3.389492 4.730445 6.812537 6.242864 4.331286 0.000000 5.757456 6.849546 4.609229 6.529735 3.407134 7.698716 5.174759 2.154342 3.876034 7.854726 8.882547 1.086137 3.400105 9.151520 10.047529 2.153823 10.167486 4.889542 2.452576 4.962601 7.141084 9.041879 0.000000 4.758806 6.144698 4.610092 6.696335 3.407112 8.131876 5.930139 3.875737 2.154337 8.896967 8.926132 3.399933 1.086110 10.282439 10.307706 2.153842 10.921331 6.441407 4.962436 2.445504 8.564918 8.618773 4.296655 0.000000 6.725599 5.730226 6.400898 4.603561 7.619986 3.400400 5.090084 7.807223 8.828799 2.154294 3.875854 9.137335 10.024088 1.086166 3.400094 10.161405 2.153785 4.790940 7.079484 8.985217 2.453038 4.962871 9.479733 10.958529 0.000000 6.282479 4.927595 6.729951 4.603586 8.148775 3.400406 5.853201 8.922333 8.940218 3.875810 2.154354 10.298343 10.313755 3.399980 1.086098 10.928767 2.153930 6.251756 8.599000 8.640282 4.962550 2.453433 10.974699 11.000701 4.296699 0.000000 6.032898 7.366131 5.318474 7.494076 3.884497 8.855436 6.355716 3.400138 3.400270 9.315084 9.878642 2.154056 2.154168 10.690549 11.185017 1.086144 11.552258 6.461136 4.280857 4.276754 8.750327 9.793229 2.480623 2.480425 11.180965 12.010088 0.000000 7.374771 6.105435 7.441588 5.311533 8.818912 3.875767 6.261673 9.290450 9.860488 3.400048 3.400132 10.677511 11.176897 2.153990 2.154114 11.546135 1.086047 6.284153 8.716997 9.783706 4.281066 4.281499 11.169559 12.007309 2.480502 2.480535 12.613092 0.000000 1.8615330 0.1965006 0.1797680 -9.91975 -9.91643 -9.91438 -9.91357 -9.91245 -9.91155 -9.91107 -9.90907 -9.90745 -9.90661 -9.90533 -9.90393 -1.08330 -0.82775 -0.80283 -0.78405 -0.75199 -0.69597 -0.69313 -0.68925 -0.68442 -0.59784 -0.58657 -0.56190 -0.55621 -0.53909 -0.51355 -0.50094 -0.46345 -0.44491 -0.43365 -0.43018 -0.42156 -0.40834 -0.40517 -0.39160 -0.38694 -0.38112 -0.37674 -0.35138 -0.34538 -0.33842 -0.32087 -0.31234 -0.30969 -0.30942 -0.28595 -0.27334 -0.25023 -0.24000 -0.23369 -0.22436 -0.21041 -0.08259 -0.05751 -0.04463 -0.03950 0.00375 0.03613 0.05818 0.08199 0.09206 0.10481 0.11289 0.11545 0.12581 0.13058 0.13254 0.13777 0.14062 0.15173 0.16542 0.16983 0.18509 0.19408 0.19829 0.21126 0.21611 0.21774 0.22401 0.23434 0.24554 0.25068 0.26517 0.26695 0.27587 0.28512 0.29050 0.30636 0.31190 0.31441 0.31768 0.32424 0.33690 0.34417 0.34901 0.35541 0.36022 0.36419 0.36991 0.37510 0.37769 0.38451 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AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462339 0.000000 1.405592 2.333403 0.000000 2.238789 1.364220 2.263577 0.000000 2.451088 3.703309 1.464595 3.719220 0.000000 3.658096 2.462067 3.708444 1.477824 5.140531 0.000000 2.267875 2.321213 1.388161 1.441307 2.627928 2.627749 0.000000 3.758646 4.836090 2.504355 4.515715 1.422378 5.785245 3.158805 0.000000 2.831512 4.282272 2.506987 4.689921 1.422478 6.164332 3.857912 2.453072 0.000000 4.745399 3.754345 4.426354 2.518688 5.724817 1.419810 3.098996 6.050363 6.931898 0.000000 4.311291 2.879485 4.746386 2.516462 6.210825 1.422543 3.887720 7.023005 7.054558 2.448024 0.000000 4.907827 6.117479 3.796332 5.903071 2.456820 7.192741 4.565335 1.409106 2.827963 7.440341 8.416482 0.000000 4.241302 5.690764 3.797483 6.036932 2.455571 7.500305 5.072701 2.824997 1.409799 8.171594 8.442886 2.446905 0.000000 6.051523 4.920607 5.827032 3.813790 7.136237 2.458726 4.509943 7.431987 8.333932 1.411450 2.825299 8.810886 9.582195 0.000000 5.714819 4.288147 6.070538 3.809247 7.528466 2.457148 5.080914 8.239691 8.433241 2.822511 1.408773 9.645855 9.811489 2.445249 0.000000 5.106735 6.480934 4.305610 6.553917 2.841018 7.951534 5.364974 2.448924 2.450711 8.398945 9.051618 1.415433 1.414876 9.800001 10.361483 0.000000 6.462968 5.140136 6.531555 4.322018 7.935432 2.844198 5.339120 8.424362 9.005409 2.449008 2.450456 9.827576 10.328958 1.413586 1.415993 10.703844 0.000000 3.320604 3.363034 2.215740 2.267703 3.063607 3.026647 1.086077 3.094820 4.443314 2.982697 4.422230 4.467153 5.485589 4.343734 5.430358 5.502052 5.405517 0.000000 4.120543 4.925855 2.728217 4.303905 2.186930 5.385405 2.864418 1.095622 3.448725 5.410107 6.722864 2.170564 3.920601 6.739488 7.828906 3.438659 7.842995 2.439049 0.000000 2.460801 3.897270 2.719426 4.609432 2.178204 6.073398 4.100382 3.442619 1.094274 7.029473 6.768131 3.922218 2.179391 8.394013 8.173727 3.444519 8.903190 4.887794 4.351192 0.000000 4.797471 4.102511 4.160351 2.746094 5.285481 2.187138 2.772207 5.374802 6.601546 1.095476 3.446215 6.721761 7.735411 2.168026 3.917915 7.793809 3.435462 2.292446 4.607884 6.867077 0.000000 3.975894 2.522013 4.721439 2.718101 6.160247 2.174829 4.159160 7.153577 6.803423 3.436187 1.094621 8.503908 8.212402 3.919882 2.180297 8.975823 3.445824 4.901541 7.018606 6.357517 4.347546 0.000000 5.881908 7.006836 4.673950 6.640779 3.446990 7.831064 5.237371 2.171550 3.923286 7.902833 9.124971 1.095325 3.440836 9.222708 10.285636 2.180835 10.336113 4.931106 2.493374 5.017536 7.076027 9.309578 0.000000 4.874966 6.336264 4.675953 6.851695 3.445621 8.328427 6.010261 3.920278 2.171208 9.096565 9.168689 3.440549 1.095282 10.501205 10.560826 2.179762 11.171521 6.506196 5.015884 2.506335 8.724433 8.832804 4.347809 0.000000 6.919287 5.887302 6.530046 4.690840 7.743385 3.448164 5.160364 7.859049 9.018222 2.173983 3.920794 9.191994 10.198525 1.095501 3.439957 10.282618 2.179439 4.781482 7.053294 9.179517 2.489058 5.015366 9.485510 11.165276 0.000000 6.392063 4.931965 6.915003 4.685817 8.379597 3.447187 6.031871 9.181532 9.182944 3.917981 2.171104 10.579642 10.581102 3.438904 1.095473 11.220613 2.180559 6.462293 8.831327 8.821152 5.013387 2.508988 11.264028 11.266969 4.347040 0.000000 6.174928 7.564503 5.401016 7.648134 3.936424 9.040369 6.444358 3.441102 3.442936 9.456011 10.146970 2.181817 2.181997 10.851077 11.454857 1.095406 11.780473 6.529730 4.341760 4.350004 8.814993 10.065252 2.513970 2.513618 11.300069 12.316019 0.000000 7.551182 6.211158 7.623184 5.417561 9.020254 3.939741 6.414321 9.472719 10.100230 3.442134 3.442903 10.870754 11.420600 2.180886 2.183379 11.775711 1.095543 6.423673 8.851730 9.995343 4.338603 4.352032 11.343884 12.266782 2.513425 2.514742 12.848064 0.000000 1.7847998 0.1887261 0.1706796 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6706 LenP2D= 22338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.05D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.950040793923 -706.992618988882 -0.042578194959 -707.109848199524 -0.117229210642 -706.816917276101 0.292930923423 -707.153716623398 -0.336799347297 -707.179223721968 -0.025507098570 -707.180222115646 -0.000998393678 -707.180276596058 -0.000054480413 -707.180283763272 -0.000007167213 -707.180286689097 -0.000002925825 -707.180317218983 -0.000030529886 -707.180317158024 0.000000060959 -707.180317329196 -0.000000171172 -707.180317369649 -0.000000040453 -707.180317374987 -0.000000005339 -707.180317375039 -0.000000000052 -707.180317375051 -0.000000000013 -707.180317375069 -0.000000000018 -707.180317375 18 7.048582763530e+02 -3.706290152619e+03 1.263819508553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.20573933e-01 -1.19796448e+00 2.27616810e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.020909641 0.028789248 -0.003808640 -0.029879528 0.028978933 -0.004057310 0.020259671 -0.017764950 0.002581654 -0.009727289 -0.007557131 0.001490784 -0.000852390 -0.002780233 0.000679235 -0.000484923 0.002150991 0.000185109 0.007271370 -0.016491753 0.000089829 0.001271009 -0.013763673 0.002213974 0.007838721 0.015702477 -0.002437026 -0.002315220 -0.014355356 -0.003567811 -0.009939171 0.014209040 0.005703062 0.000331343 -0.009611227 0.001485076 0.003930067 0.006600212 -0.001079176 -0.002370755 -0.009765924 -0.002928799 -0.005121732 0.007186549 0.002735219 0.014839779 -0.002076781 0.000402187 -0.013939746 -0.003118040 0.000264644 -0.001749617 -0.002398439 0.001156962 -0.005936742 -0.002688076 0.000405203 -0.006443617 0.002505525 -0.000425370 0.006255964 -0.001668741 -0.001921050 0.006478658 0.002909756 0.000023611 0.001767110 -0.005905246 0.000943784 0.003552336 0.004981607 -0.000777307 -0.001943075 -0.005748349 -0.002046336 -0.003912314 0.004505562 0.002239947 0.006491891 -0.001264600 0.000229857 -0.006581441 -0.001561383 0.000218686 0.029879528 0.008827552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.194426013873 -707.196058546960 -0.001632533087 -707.196058070436 0.000000476524 -707.196059491746 -0.000001421310 -707.196067366758 -0.000007875012 -707.196019904946 0.000047461812 -707.196019996074 -0.000000091129 -707.196019954350 0.000000041724 -707.196020068483 -0.000000114132 -707.196020073352 -0.000000004869 -707.196020073422 -0.000000000070 -707.196020073451 -0.000000000029 -707.196020073 12 7.036263968331e+02 -3.664010784100e+03 1.243461022956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.844986 -14.049184 -9.981043 -9.953553 -9.939299 -9.931266 -9.923565 -9.921699 -9.920603 -9.920105 -9.918690 -9.918235 -9.916931 -9.914811 -9.914367 -9.912660 -9.910427 -1.037112 -0.815754 -0.793889 -0.776217 -0.738751 -0.691034 -0.688770 -0.685080 -0.680340 -0.588621 -0.582704 -0.558459 -0.553873 -0.529063 -0.511218 -0.493527 -0.462641 -0.441882 -0.431184 -0.421763 -0.410134 -0.407123 -0.402838 -0.388230 -0.386324 -0.380556 -0.376303 -0.346785 -0.338669 -0.335730 -0.325018 -0.314390 -0.311270 -0.308608 -0.286211 -0.268417 -0.257349 -0.240025 -0.234085 -0.222157 -0.210419 -0.091315 -0.066955 -0.049612 -0.043723 -0.003824 0.014606 0.030290 0.072616 0.085043 0.099771 0.102767 0.110325 0.112732 0.122951 0.126677 0.130335 0.134784 0.143002 0.159366 0.163263 0.181939 0.194416 0.197298 0.203346 0.208923 0.214786 0.219786 0.227874 0.242178 0.250848 0.258412 0.266131 0.266229 0.276701 0.285565 0.287868 0.307230 0.311368 0.314537 0.314614 0.324759 0.333660 0.340794 0.349853 0.349991 0.358028 0.364841 0.367463 0.367930 0.382040 0.382298 0.384440 0.391368 0.391908 0.399682 0.406058 0.410001 0.420627 0.425604 0.426095 0.443279 0.450795 0.451245 0.469719 0.473209 0.481940 0.486382 0.516601 0.520340 0.542579 0.559981 0.575268 0.579847 0.595123 0.598304 0.609875 0.619064 0.628242 0.651878 0.661215 0.670120 0.697077 0.709556 0.725678 0.728583 0.743554 0.752450 0.822565 0.872658 0.885907 0.904153 0.917529 0.927951 0.948734 0.958555 0.966374 0.991120 1.011850 1.031361 1.039184 1.047906 1.059649 1.122871 1.137513 1.143464 1.154138 1.195171 1.222256 1.243438 1.282632 1.298736 1.329365 1.388541 1.427240 1.479620 1.491989 1.769545 22.243330 22.409870 22.473274 22.508722 22.541633 22.549903 22.581760 22.604488 22.649770 22.669112 22.676522 22.719827 22.738098 22.766087 22.778512 31.500573 41.511691 29.115653 22.047438 15.953230 15.951946 15.953870 15.954082 15.954540 15.952364 15.955499 15.956166 15.955347 15.954918 15.954434 15.955447 15.956216 15.955686 15.954414 2.400731 1.938539 1.544265 1.676739 1.748992 1.644780 1.673225 1.664747 1.673035 1.600772 1.629755 1.508003 1.494645 1.697940 1.490996 1.120728 1.183637 1.315588 1.448494 1.408047 1.425307 1.439531 1.392864 1.356847 1.303028 1.203540 1.426257 0.967076 2.070485 1.091273 1.448137 1.495194 1.548905 1.407953 1.344024 1.406868 2.074282 1.138454 1.135991 1.302661 1.489612 1.763939 1.441338 1.392543 1.388689 1.742334 2.997166 1.655635 1.299897 1.200940 1.749522 1.858632 1.334182 1.798438 1.164996 1.140038 1.253096 1.220570 1.379637 1.368026 1.402953 1.201359 1.247700 1.821394 1.123354 1.020493 1.223678 1.212808 1.412046 1.224358 1.276883 1.274845 1.437045 1.284345 1.542322 1.823022 1.304473 2.089317 1.382163 1.397988 1.539224 1.325869 1.638766 1.910602 1.771577 1.457977 1.834756 1.647229 1.437527 1.684293 1.531516 1.508145 1.624503 2.056087 1.488820 2.142444 1.957869 2.084335 2.234799 1.521284 2.209405 2.550527 1.815610 1.565576 1.922407 1.527691 1.534238 2.125532 1.488084 2.368954 2.123493 2.665163 2.356606 2.290162 1.974274 2.568090 2.776728 3.196877 2.002651 1.974721 2.525838 2.327629 2.584774 2.443856 2.289416 2.468763 2.317943 2.598379 2.508486 2.717201 2.894883 2.914465 2.910559 2.852792 2.880037 2.875093 2.846512 2.929728 2.919845 3.031528 2.966787 2.986722 2.674180 2.680634 2.665662 2.783144 2.700418 2.650223 2.779008 2.776204 2.814402 2.795021 2.770002 3.056148 3.936062 2.910019 2.971651 5.281700 57.412781 57.406098 57.408050 57.414688 57.405754 57.406117 57.402706 57.400294 57.397606 57.396490 57.396749 57.397360 57.391829 57.381491 57.379755 80.065121 105.840674 7.036263968331D+02 PT1551.600S 2017-07-12T02:29:39.000+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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.195011 -0.050932 0.266950 0.089074 0.293777 0.368922 -0.508457 -0.372060 -0.354158 -0.392463 -0.384820 -0.250600 -0.238908 -0.250794 -0.236570 -0.238675 -0.240127 0.266194 0.231177 0.273384 0.239770 0.267798 0.236111 0.237550 0.233506 0.235624 0.237907 0.235830 0.00000 -9.93127 -9.92356 -9.92170 -9.92060 -9.92010 -9.91869 -9.91824 -9.91693 -9.91481 -9.91437 -9.91266 -9.91043 -1.03711 -0.81575 -0.79389 -0.77622 -0.73875 -0.69103 -0.68877 -0.68508 -0.68034 -0.58862 -0.58270 -0.55846 -0.55387 -0.52906 -0.51122 -0.49353 -0.46264 -0.44188 -0.43118 -0.42176 -0.41013 -0.40712 -0.40284 -0.38823 -0.38632 -0.38056 -0.37630 -0.34678 -0.33867 -0.33573 -0.32502 -0.31439 -0.31127 -0.30861 -0.28621 -0.26842 -0.25735 -0.24002 -0.23409 -0.22216 -0.21042 -0.09132 -0.06696 -0.04961 -0.04372 -0.00382 0.01461 0.03029 0.07262 0.08504 0.09977 0.10277 0.11032 0.11273 0.12295 0.12668 0.13033 0.13478 0.14300 0.15937 0.16326 0.18194 0.19442 0.19730 0.20335 0.20892 0.21479 0.21979 0.22787 0.24218 0.25085 0.25841 0.26613 0.26623 0.27670 0.28556 0.28787 0.30723 0.31137 0.31454 0.31461 0.32476 0.33366 0.34079 0.34985 0.34999 0.35803 0.36484 0.36746 0.36793 0.38204 0.38230 0.38444 0.39137 0.39191 0.39968 0.40606 0.41000 0.42063 0.42560 0.42610 0.44328 0.45079 0.45125 0.46972 0.47321 0.48194 0.48638 0.51660 0.52034 0.54258 0.55998 0.57527 0.57985 0.59512 0.59830 0.60987 0.61906 0.62824 0.65188 0.66121 0.67012 0.69708 0.70956 0.72568 0.72858 0.74355 0.75245 0.82257 0.87266 0.88591 0.90415 0.91753 0.92795 0.94873 0.95856 0.96637 0.99112 1.01185 1.03136 1.03918 1.04791 1.05965 1.12287 1.13751 1.14346 1.15414 1.19517 1.22226 1.24344 1.28263 1.29874 1.32936 1.38854 1.42724 1.47962 1.49199 1.76954 22.24333 22.40987 22.47327 22.50872 22.54163 22.54990 22.58176 22.60449 22.64977 22.66911 22.67652 22.71983 22.73810 22.76609 22.77851 31.50057 41.51169 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84499 -14.04918 -9.98104 -9.95355 -9.93930 -9.93127 -9.92356 -9.92170 -9.92060 -9.92010 -9.91869 -9.91824 -9.91693 -9.91481 -9.91437 -9.91266 -9.91043 -1.03711 -0.81575 -0.79389 -0.77622 -0.73875 -0.69103 -0.68877 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13262 0.85894 0.97590 0.92032 0.98653 1.12481 1.23363 0.25059 0.29378 0.44845 1.16037 0.82955 0.93950 0.85548 0.68676 1.08980 0.93551 0.04618 0.23007 0.29852 1.17446 0.81371 0.77775 0.37825 0.95857 0.75819 0.81541 -0.12805 -0.00598 0.20472 1.17439 0.81377 0.77224 0.41385 0.93868 0.85558 0.78862 -0.10419 0.00336 0.23562 1.17432 0.81387 0.75337 0.46280 0.88981 0.93148 0.79593 -0.10502 -0.23032 0.21899 1.17434 0.81385 0.75365 0.46404 0.89112 0.92818 0.78855 -0.11169 -0.24699 0.21393 1.17423 0.81404 0.73894 0.56660 0.88226 0.94968 0.83324 0.04593 0.19427 0.27054 1.17438 0.81401 0.75147 0.56020 0.93225 0.91914 0.75985 0.08300 0.12356 0.24160 1.17438 0.81402 0.75282 0.55858 0.91904 0.94410 0.74729 0.03276 0.17522 0.22999 1.17438 0.81400 0.75107 0.56094 0.93181 0.92107 0.75982 0.07944 0.12101 0.24755 1.17438 0.81401 0.75320 0.56195 0.91872 0.94728 0.74494 0.03648 0.17861 0.22543 1.17441 0.81411 0.75438 0.53004 0.91415 0.93822 0.75299 -0.01007 0.12754 0.24306 1.17441 0.81413 0.75458 0.53585 0.92688 0.92830 0.74957 0.04867 0.05489 0.24274 1.17441 0.81411 0.75383 0.53114 0.91390 0.93782 0.75410 -0.00755 0.13117 0.24498 1.17441 0.81413 0.75432 0.53398 0.92878 0.92627 0.74984 0.05419 0.05068 0.24576 1.17443 0.81415 0.75716 0.53172 0.94057 0.91088 0.74606 0.14333 -0.02346 0.24010 1.17443 0.81415 0.75691 0.53037 0.93903 0.91190 0.74748 0.14255 -0.02345 0.24213 0.51108 0.24177 0.51698 0.25642 0.51236 0.21799 0.51820 0.26177 0.51234 0.21588 0.51563 0.25319 0.51548 0.25166 0.51597 0.25580 0.51570 0.25356 0.51534 0.25097 0.51560 0.25277 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.225573 -0.071736 0.252956 0.108076 0.294763 0.331042 -0.469744 -0.359453 -0.348204 -0.361109 -0.355007 -0.238830 -0.230020 -0.247909 -0.232363 -0.234938 -0.235495 0.247157 0.226598 0.269652 0.220036 0.271775 0.231176 0.232859 0.228229 0.230738 0.233693 0.231629 0.00000 3.02041798e-01 -1.27466036e+00 -7.02207008e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7677 -3.2399 -0.1785 3.3344 -72.8994 -91.6746 -105.7785 0.6309 -0.0528 0.6926 17.2181 -1.5571 -15.6610 0.6309 -0.0528 0.6926 10.8250 -21.3143 -11.7893 3.7218 0.2139 -2.7232 0.7983 4.9122 -5.3868 0.7633 -6099.8218 -805.5129 -119.7539 -1.0955 9.9189 9.4580 -16.2699 18.1693 -22.8590 -1177.4053 -1397.8026 -177.1533 12.8161 4.5930 1.5770 0 -707.1960201 9.232E-9 2.496E-4 12.8012242,-1.1576568,-11.6435674,0.4690568,-0.0392417,0.5149666 C01 [X(C15H11N1O1)] 0.3020418 -1.2746604 -0.0702207 @ -0.001071937 0.000809402 -0.000039462 0.000987017 0.000404482 0.000112815 0.000439482 -0.000775941 -0.000098398 -0.000165428 -0.000793679 -0.000152370 -0.000190497 0.000025340 0.000047820 0.000000398 0.000279522 0.000016475 0.000102752 0.000237745 0.000160309 0.000107001 -0.000194915 -0.000015387 0.000265383 0.000151937 0.000004675 -0.000257268 -0.000363451 -0.000020531 -0.000062303 0.000094224 0.000031331 -0.000077770 0.000106986 0.000007610 -0.000098929 -0.000090300 -0.000004756 0.000122237 0.000077653 0.000014928 -0.000041845 -0.000170401 -0.000022436 0.000006758 0.000034402 0.000000481 0.000041175 0.000132318 0.000002393 -0.000183405 -0.000057840 -0.000042101 -0.000064786 0.000038438 0.000010627 -0.000130254 -0.000020060 -0.000014148 0.000166198 0.000095553 0.000009036 0.000112992 -0.000007719 -0.000028133 0.000000037 -0.000026080 0.000011276 0.000006640 0.000027817 -0.000008293 -0.000009194 -0.000023989 0.000004922 0.000002308 0.000027942 0.000000985 0.000001692 -0.000010292 0.000003274 -0.000008455 -0.000009094 0.000007061 210.1665999999999 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000137292 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3313.inp" -scrdir="/scratch/" chk=000137292-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 000137292 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.001070 0.000249 0.034718 0.011058 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.324721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.7273087785 192 452 192 58 58 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 28 28 28 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 0 210.1665999999999 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462339 0.000000 1.405592 2.333404 0.000000 2.238788 1.364220 2.263577 0.000000 2.451088 3.703309 1.464594 3.719220 0.000000 3.658095 2.462067 3.708444 1.477825 5.140531 0.000000 2.267875 2.321214 1.388162 1.441307 2.627928 2.627749 0.000000 3.758647 4.836091 2.504356 4.515715 1.422379 5.785246 3.158806 0.000000 2.831513 4.282272 2.506987 4.689921 1.422479 6.164333 3.857912 2.453073 0.000000 4.745399 3.754345 4.426354 2.518688 5.724817 1.419810 3.098996 6.050364 6.931899 0.000000 4.311291 2.879485 4.746387 2.516463 6.210825 1.422543 3.887721 7.023006 7.054559 2.448024 0.000000 4.907827 6.117480 3.796332 5.903071 2.456820 7.192741 4.565336 1.409105 2.827963 7.440341 8.416483 0.000000 4.241302 5.690765 3.797483 6.036932 2.455572 7.500305 5.072702 2.824997 1.409799 8.171595 8.442887 2.446905 0.000000 6.051523 4.920607 5.827033 3.813790 7.136237 2.458726 4.509943 7.431987 8.333932 1.411450 2.825298 8.810886 9.582195 0.000000 5.714819 4.288147 6.070538 3.809247 7.528465 2.457147 5.080914 8.239691 8.433241 2.822511 1.408772 9.645855 9.811489 2.445249 0.000000 5.106735 6.480934 4.305609 6.553916 2.841018 7.951534 5.364974 2.448923 2.450710 8.398946 9.051618 1.415433 1.414876 9.800001 10.361483 0.000000 6.462967 5.140135 6.531555 4.322018 7.935432 2.844197 5.339120 8.424362 9.005409 2.449007 2.450455 9.827576 10.328959 1.413586 1.415992 10.703843 0.000000 3.320605 3.363035 2.215740 2.267703 3.063606 3.026648 1.086076 3.094820 4.443314 2.982698 4.422231 4.467153 5.485590 4.343734 5.430358 5.502051 5.405517 0.000000 4.120544 4.925856 2.728217 4.303905 2.186930 5.385406 2.864418 1.095622 3.448725 5.410108 6.722865 2.170564 3.920602 6.739489 7.828906 3.438658 7.842995 2.439049 0.000000 2.460802 3.897270 2.719426 4.609432 2.178204 6.073398 4.100383 3.442619 1.094273 7.029473 6.768132 3.922218 2.179391 8.394013 8.173727 3.444519 8.903190 4.887794 4.351191 0.000000 4.797472 4.102512 4.160351 2.746094 5.285481 2.187139 2.772207 5.374803 6.601547 1.095476 3.446216 6.721762 7.735412 2.168026 3.917914 7.793809 3.435462 2.292447 4.607885 6.867078 0.000000 3.975894 2.522012 4.721439 2.718101 6.160247 2.174829 4.159160 7.153577 6.803423 3.436187 1.094621 8.503908 8.212402 3.919882 2.180298 8.975823 3.445824 4.901541 7.018606 6.357517 4.347546 0.000000 5.881909 7.006837 4.673950 6.640780 3.446990 7.831065 5.237372 2.171550 3.923286 7.902834 9.124972 1.095325 3.440837 9.222708 10.285636 2.180835 10.336113 4.931106 2.493374 5.017537 7.076028 9.309578 0.000000 4.874966 6.336264 4.675952 6.851695 3.445621 8.328427 6.010261 3.920278 2.171207 9.096565 9.168689 3.440548 1.095282 10.501205 10.560825 2.179762 11.171520 6.506196 5.015884 2.506335 8.724433 8.832803 4.347810 0.000000 6.919288 5.887302 6.530046 4.690840 7.743385 3.448165 5.160364 7.859050 9.018223 2.173983 3.920794 9.191995 10.198526 1.095501 3.439957 10.282618 2.179439 4.781482 7.053295 9.179518 2.489058 5.015366 9.485511 11.165276 0.000000 6.392062 4.931965 6.915003 4.685817 8.379596 3.447186 6.031870 9.181533 9.182944 3.917981 2.171104 10.579641 10.581103 3.438905 1.095473 11.220612 2.180559 6.462293 8.831327 8.821151 5.013387 2.508987 11.264029 11.266969 4.347039 0.000000 6.174929 7.564504 5.401016 7.648134 3.936425 9.040369 6.444358 3.441102 3.442937 9.456011 10.146971 2.181817 2.181997 10.851077 11.454857 1.095407 11.780473 6.529730 4.341760 4.350004 8.814994 10.065252 2.513970 2.513619 11.300070 12.316019 0.000000 7.551182 6.211157 7.623184 5.417561 9.020253 3.939740 6.414320 9.472720 10.100230 3.442134 3.442902 10.870754 11.420600 2.180886 2.183379 11.775711 1.095543 6.423673 8.851731 9.995343 4.338602 4.352032 11.343884 12.266782 2.513425 2.514741 12.848064 0.000000 C15H11NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3s4;s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7847995 0.1887261 0.1706796 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= 7750 NPrTT= 40293 LenC2= 6706 LenP2D= 22338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.05D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.988479487541 -707.013424879419 -0.024945391877 -707.122709223233 -0.109284343815 -706.869139832794 0.253569390439 -707.175235296311 -0.306095463516 -707.194515246337 -0.019279950027 -707.195979821970 -0.001464575633 -707.196096435268 -0.000116613298 -707.196100712660 -0.000004277392 -707.196102075440 -0.000001362780 -707.196033719778 0.000068355662 -707.196033572861 0.000000146917 -707.196033857366 -0.000000284504 -707.196033904397 -0.000000047031 -707.196033915457 -0.000000011060 -707.196033915775 -0.000000000318 -707.196033915879 -0.000000000104 -707.196033915900 -0.000000000021 -707.196033916 18 7.036262860094e+02 -3.664010384275e+03 1.243460755571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255559. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.93D-15 1.15D-09 XBig12= 7.55D+02 1.56D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.93D-15 1.15D-09 XBig12= 1.61D+02 3.66D+00. 84 vectors produced by pass 2 Test12= 8.93D-15 1.15D-09 XBig12= 8.87D-01 1.08D-01. 84 vectors produced by pass 3 Test12= 8.93D-15 1.15D-09 XBig12= 5.07D-04 1.73D-03. 71 vectors produced by pass 4 Test12= 8.93D-15 1.15D-09 XBig12= 9.87D-08 3.92D-05. 16 vectors produced by pass 5 Test12= 8.93D-15 1.15D-09 XBig12= 1.04D-11 2.64D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.15D-09 XBig12= 2.33D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.895 0.355 166.789 -0.093 -0.043 65.807 548.865 6.550 397.899 -0.287 -0.087 97.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1426.800S 2017-07-12T02:36:01.000+02:00 -18.84499 -14.04919 -9.98105 -9.95356 -9.93930 -9.93127 -9.92357 -9.92170 -9.92060 -9.92011 -9.91869 -9.91824 -9.91693 -9.91481 -9.91437 -9.91266 -9.91043 -1.03711 -0.81576 -0.79389 -0.77622 -0.73875 -0.69104 -0.68877 -0.68508 -0.68034 -0.58862 -0.58271 -0.55846 -0.55387 -0.52906 -0.51122 -0.49353 -0.46264 -0.44188 -0.43119 -0.42176 -0.41014 -0.40712 -0.40284 -0.38823 -0.38633 -0.38056 -0.37630 -0.34679 -0.33867 -0.33573 -0.32502 -0.31439 -0.31127 -0.30861 -0.28621 -0.26842 -0.25735 -0.24003 -0.23409 -0.22216 -0.21042 -0.09132 -0.06696 -0.04961 -0.04373 -0.00383 0.01460 0.03029 0.07261 0.08503 0.09977 0.10276 0.11031 0.11273 0.12295 0.12667 0.13033 0.13478 0.14300 0.15936 0.16326 0.18192 0.19440 0.19730 0.20334 0.20891 0.21477 0.21978 0.22787 0.24217 0.25080 0.25839 0.26613 0.26619 0.27670 0.28556 0.28783 0.30722 0.31136 0.31452 0.31463 0.32476 0.33366 0.34079 0.34984 0.34998 0.35802 0.36484 0.36746 0.36792 0.38203 0.38229 0.38443 0.39136 0.39190 0.39969 0.40605 0.41001 0.42062 0.42560 0.42609 0.44327 0.45079 0.45124 0.46971 0.47320 0.48193 0.48638 0.51659 0.52034 0.54259 0.55998 0.57527 0.57984 0.59512 0.59831 0.60988 0.61906 0.62825 0.65189 0.66123 0.67012 0.69708 0.70956 0.72568 0.72859 0.74356 0.75244 0.82256 0.87266 0.88589 0.90415 0.91752 0.92794 0.94873 0.95855 0.96637 0.99110 1.01185 1.03135 1.03917 1.04789 1.05962 1.12285 1.13751 1.14346 1.15413 1.19517 1.22225 1.24344 1.28263 1.29872 1.32936 1.38854 1.42723 1.47962 1.49199 1.76954 22.24333 22.40987 22.47327 22.50872 22.54163 22.54990 22.58176 22.60449 22.64977 22.66911 22.67652 22.71982 22.73809 22.76608 22.77851 31.50057 41.51169 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.225573 -0.071728 0.252965 0.108060 0.294705 0.331004 -0.469746 -0.359360 -0.348245 -0.361056 -0.355028 -0.238846 -0.230012 -0.247920 -0.232356 -0.234931 -0.235487 0.247162 0.226577 0.269666 0.220028 0.271787 0.231185 0.232854 0.228238 0.230736 0.233694 0.231629 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 C C C C C C C C C C C C C C C -0.225573 -0.071728 0.252965 0.108060 0.294705 0.331004 -0.222584 -0.132783 -0.078580 -0.141029 -0.083241 -0.007661 0.002842 -0.019682 -0.001620 -0.001238 -0.003858 0.00000 -3.02472992e-01 1.27644957e+00 3.04998600e-03 3.19895376e+02 3.55310920e-01 1.66789041e+02 -9.31330220e-02 -4.25287432e-02 6.58074688e+01 -1.9986 -0.0006 -0.0005 0.0005 4.6034 12.4402 22.5813 32.2924 69.5501 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 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 22.0340 32.2771 69.5368 70.0387 124.0709 173.8730 230.9180 236.8770 327.2241 380.3463 399.8836 400.2381 403.4631 481.7323 495.2330 495.7973 614.0600 615.7695 639.6456 660.4299 679.2601 691.7736 695.8037 698.1225 774.3674 779.5776 833.9264 847.8888 852.1037 855.9616 917.9899 929.1028 931.0779 933.2154 982.7770 983.8171 988.6681 989.9170 1001.5097 1002.5984 1003.7469 1025.6115 1031.9857 1069.7804 1085.3747 1091.3704 1174.9504 1175.7345 1192.8403 1194.2812 1222.8300 1244.1239 1306.4774 1326.9808 1361.4991 1381.9749 1389.6540 1418.8202 1440.6133 1449.8385 1476.6657 1512.1288 1573.8444 1587.2237 1595.5837 1617.7919 1619.8379 3127.6736 3130.1286 3135.8675 3138.2634 3147.9633 3150.3420 3159.2878 3162.3127 3170.3107 3173.3446 3246.1255 3.9818 4.7963 5.1364 4.7413 5.1727 4.9455 4.3651 6.4292 6.0444 5.9212 2.7972 2.7974 8.6875 3.5018 5.2306 4.1401 6.4624 6.4551 5.8681 6.7704 2.0548 6.2247 1.8197 2.2692 1.6826 1.7967 1.7430 13.4110 1.2564 1.2689 9.8135 7.9414 1.4282 1.4465 1.3849 1.3814 6.2123 6.2266 4.1656 1.3297 1.3309 2.4693 1.9058 1.8999 1.6367 2.0095 1.0571 1.0561 1.1429 1.1181 1.7332 4.5492 1.7762 1.3500 2.5755 7.7806 9.1550 3.0054 2.3450 2.5988 2.3038 3.5067 6.3850 6.2036 6.7626 6.0346 6.1722 1.0848 1.0851 1.0881 1.0883 1.0931 1.0934 1.0964 1.0966 1.1011 1.1006 1.0983 0.0011 0.0029 0.0146 0.0137 0.0469 0.0881 0.1371 0.2125 0.3813 0.5047 0.2635 0.2640 0.8332 0.4788 0.7558 0.5996 1.4357 1.4421 1.4146 1.7399 0.5586 1.7551 0.5191 0.6516 0.5945 0.6434 0.7142 5.6805 0.5375 0.5478 4.8725 4.0390 0.7295 0.7422 0.7881 0.7878 3.5777 3.5950 2.4617 0.7875 0.7900 1.5304 1.1958 1.2810 1.1360 1.4102 0.8598 0.8601 0.9581 0.9396 1.5270 4.1487 1.7862 1.4005 2.8128 8.7551 10.4165 3.5645 2.8674 3.2186 2.9597 4.7242 9.3183 9.2081 10.1439 9.3055 9.5419 6.2524 6.2637 6.3045 6.3151 6.3822 6.3935 6.4473 6.4609 6.5205 6.5299 6.8185 0.8881 1.8537 0.5507 0.9792 0.0080 2.3805 0.4377 0.2540 0.0366 1.8864 0.0240 0.0103 0.3503 11.0493 4.4932 1.4325 0.0090 0.0223 0.1669 1.0416 47.7053 21.6070 2.5436 48.4402 98.1649 55.4176 16.7977 17.3384 0.0231 1.7335 5.7857 6.8599 0.9448 7.8095 0.0602 0.2185 0.1795 0.2809 5.2662 0.2129 0.4402 8.6642 7.7476 0.3922 16.4326 3.3522 0.0346 0.0025 9.5864 0.0430 2.3199 1.8092 3.8822 1.1436 13.0048 0.3168 5.2879 48.2661 15.7508 47.6105 65.3184 4.5624 62.0208 1.6540 19.6407 0.8103 3.2563 3.1006 2.6196 4.1476 2.7049 31.1667 26.0500 19.7867 21.4708 19.9466 15.6378 1.4412 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 0.21 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 0.18 0.00 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