Gaussian 09 GINC-KIMIK2022 CBGUSER 000022751 EM64L-G09RevD.01 28-Apr-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 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,11,12,10,9,7,8,6,15,4,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s3s6;s6;s7;s8s11;s7;s8;s1s2s10;s3;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1867.inp" -scrdir="/scratch/" chk=000022751.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022751 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 16 14 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 15.9949146 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 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 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 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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 14 15 28 15 5 9 16 5 6 7 8 9 10 11 13 12 14 17 15 18 19 12 20 21 22 23 24 25 26 27 1.3565 0.981 1.2248 1.3766 1.3691 1.0104 1.3966 1.4229 1.4091 1.3994 1.376 1.4773 1.3995 1.4966 1.3978 1.4924 1.0812 1.5151 1.0907 1.0971 1.3934 1.0876 1.0878 1.0959 1.0933 1.0941 1.095 1.0935 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 9 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 3 3 6 6 6 6 15 15 18 7 7 12 8 8 11 7 7 7 22 22 23 8 8 8 25 25 26 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 28 9 16 16 6 7 7 4 8 8 9 10 10 11 13 13 12 14 14 6 17 17 15 18 19 18 19 19 12 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 10 10 111.9032 110.1794 125.2547 124.5659 107.0685 118.7666 134.1649 107.1138 130.2306 122.6556 107.714 126.9748 125.3112 119.2026 122.7902 118.0072 117.5583 122.8267 119.615 107.9244 120.448 131.6276 110.1116 112.754 109.4972 109.7064 107.375 107.2154 120.7827 120.5929 118.6243 121.0342 120.0007 118.9651 111.6417 110.9212 110.309 106.5278 107.2127 110.0987 110.0573 112.6468 110.0727 107.6352 108.7154 107.5919 123.161 112.9879 123.8107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 9 9 16 16 5 5 16 16 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 10 10 4 4 4 9 9 9 4 4 13 13 4 4 4 11 11 11 5 5 14 14 5 5 5 12 12 12 6 6 18 18 19 19 7 7 20 20 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 15 15 5 5 5 5 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 2 10 4 8 4 8 6 17 6 17 3 8 3 8 9 10 9 10 11 13 11 13 12 14 12 14 3 17 3 17 15 18 19 15 18 19 12 20 12 20 22 23 24 22 23 24 11 21 11 21 25 26 27 25 26 27 1 2 1 2 1 2 8 21 8 21 0.8136 178.5798 -0.0058 -179.9987 179.9948 0.0019 0.0131 179.9808 -179.9876 -0.0199 -0.0034 179.9901 -179.9977 -0.0042 0.0113 179.9413 -179.9957 -0.0656 -0.0164 179.9532 179.9912 -0.0392 -179.9893 -0.0081 0.0188 180.0 -0.0149 -179.9776 -179.9463 0.0909 90.0791 -32.8078 -152.0804 -90.0026 147.1105 27.8379 0.0221 -179.9142 -179.949 0.1148 -172.0145 -53.3723 68.8875 7.9554 126.5976 -111.1426 -0.0131 179.9616 -179.9948 -0.0202 -119.6286 0.4898 120.5639 60.3522 -179.5294 -59.4553 177.572 -4.6785 -57.7704 119.979 58.4281 -123.8225 -0.0071 -179.9821 179.9304 -0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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= 6786 NPrTT= 34807 LenC2= 6330 LenP2D= 21635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.65D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00149 0.00388 0.00622 0.01218 0.01429 0.01639 0.01670 0.01997 0.02092 0.02119 0.02130 0.02162 0.02189 0.02362 0.02454 0.03644 0.04084 0.04556 0.05932 0.06393 0.07072 0.07158 0.07314 0.07352 0.09644 0.13628 0.14335 0.15083 0.15656 0.15676 0.15917 0.15976 0.16009 0.16043 0.16074 0.16136 0.16314 0.19627 0.19963 0.21318 0.22657 0.23803 0.24079 0.24952 0.25053 0.25356 0.28016 0.30361 0.31937 0.33246 0.33895 0.33983 0.34062 0.34242 0.34296 0.34346 0.34577 0.34850 0.34990 0.35057 0.35255 0.35432 0.35819 0.36236 0.39688 0.41279 0.43426 0.45408 0.45951 0.46003 0.46890 0.47647 0.48249 0.50233 0.51229 0.52025 0.82187 RFO step: Lambda=-9.07065242D-07. 1 2 3 0.00201917 0.00000255 0.00000000 0.00000304 0.00000216 0.00000216 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 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 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 2.65491 1.88212 2.36318 2.64794 2.63972 1.92202 2.72180 2.75913 2.70789 2.67980 2.63805 2.86948 2.66551 2.86928 2.66064 2.86614 2.05685 2.87978 2.07992 2.08371 2.69460 2.07233 2.07254 2.08563 2.08916 2.09385 2.09505 2.09498 2.08393 1.90350 1.90716 2.18496 2.19107 1.85983 2.07573 2.34761 1.87755 2.23723 2.16841 1.86947 2.25497 2.15834 2.03972 2.14316 2.10028 2.01291 2.12239 2.14789 1.91077 2.12229 2.25009 1.93951 1.93977 1.91936 1.88012 1.88810 1.89544 2.14359 2.06941 2.07018 2.12598 2.07769 2.07952 1.92990 1.95359 1.94525 1.88622 1.86955 1.87593 1.95233 1.95144 1.93502 1.87492 1.87310 1.87301 2.12426 1.93896 2.21980 0.04100 -3.08269 0.00137 3.14141 -3.14045 -0.00041 -0.00269 3.13057 3.13913 -0.01079 0.00039 -3.13973 3.13613 -0.00399 -0.00199 -3.11304 -3.13640 0.03573 0.00841 -3.12537 -3.14104 0.00836 3.14051 0.00042 -0.00287 3.14023 0.00287 -3.12961 3.11603 -0.01644 1.50228 -0.59131 -2.69078 -1.60425 2.58535 0.48588 -0.00649 3.13621 3.12750 -0.01299 -3.04193 -0.93785 1.16374 0.10774 2.21181 -1.96978 0.00509 -3.13667 -3.13804 0.00339 -1.05776 1.04598 3.13535 2.08546 -2.09399 -0.00461 1.58058 -1.54190 -2.57393 0.58678 -0.52805 2.63265 -0.00047 3.14129 3.14003 -0.00141 -0.00010 0.00006 0.00026 0.00009 0.00011 -0.00003 0.00009 0.00012 -0.00010 0.00013 -0.00008 -0.00005 0.00004 -0.00012 0.00004 0.00017 0.00002 0.00018 0.00010 -0.00006 -0.00008 0.00002 0.00003 0.00002 0.00000 0.00007 -0.00007 -0.00004 0.00006 0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00006 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00004 -0.00006 -0.00004 0.00013 -0.00009 0.00001 0.00001 -0.00001 0.00014 -0.00008 0.00000 0.00000 -0.00007 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00001 0.00004 0.00001 0.00006 -0.00002 0.00006 0.00004 -0.00003 -0.00002 -0.00004 -0.00010 0.00005 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00006 0.00001 0.00000 -0.00006 -0.00006 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00019 -0.00002 0.00017 0.00001 0.00002 0.00001 0.00011 0.00003 0.00001 -0.00005 0.00007 -0.00013 0.00008 0.00009 0.00005 0.00005 0.00002 0.00012 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00005 0.00001 -0.00008 -0.00002 -0.00001 0.00001 0.00027 0.00000 0.00005 -0.00006 0.00001 0.00008 -0.00009 -0.00001 0.00011 -0.00010 -0.00003 0.00028 -0.00023 -0.00002 0.00008 -0.00007 0.00004 0.00042 -0.00048 0.00003 -0.00012 0.00009 0.00018 -0.00021 0.00004 0.00008 0.00001 -0.00010 -0.00006 0.00001 0.00005 0.00006 -0.00014 0.00008 0.00001 -0.00017 0.00018 0.00008 -0.00010 0.00000 0.00033 -0.00014 -0.00027 -0.00013 0.00002 0.00021 0.00004 0.00007 -0.00011 -0.00083 -0.00092 0.00037 0.00041 -0.00003 0.00002 -0.00008 0.00000 0.00032 0.00040 -0.00050 -0.00055 0.00032 0.00027 0.00045 -0.00069 -0.00055 -0.00169 -0.00037 -0.00118 0.00073 -0.00008 -0.00015 0.00090 -0.00010 0.00096 -0.00024 -0.00033 0.00082 0.00072 0.00136 0.00128 0.00151 0.00005 -0.00003 0.00021 0.00033 0.00009 0.00112 0.00088 -0.00256 -0.00257 -0.00256 -0.00340 -0.00340 -0.00340 0.00004 -0.00048 -0.00102 -0.00155 0.00234 0.00230 0.00228 0.00348 0.00343 0.00342 0.00097 0.00086 0.00087 0.00077 0.00080 0.00069 -0.00017 0.00035 0.00007 0.00059 -0.00025 0.00007 0.00019 0.00016 0.00010 -0.00004 0.00019 0.00024 -0.00021 0.00006 -0.00016 -0.00012 0.00004 -0.00037 0.00014 0.00030 0.00004 0.00039 0.00027 -0.00014 -0.00016 0.00004 0.00006 0.00004 -0.00001 0.00021 -0.00009 -0.00009 0.00012 0.00013 0.00010 0.00004 -0.00013 0.00001 0.00001 -0.00002 -0.00015 0.00016 -0.00002 0.00003 0.00002 -0.00003 0.00002 0.00013 -0.00015 -0.00009 0.00048 -0.00039 0.00001 0.00012 -0.00014 0.00073 -0.00011 0.00009 0.00030 -0.00080 -0.00025 0.00003 -0.00004 0.00001 0.00004 0.00002 -0.00006 -0.00007 -0.00046 0.00001 0.00014 0.00020 0.00022 -0.00004 0.00041 0.00012 -0.00014 -0.00019 -0.00019 -0.00032 -0.00006 0.00037 -0.00020 0.00039 -0.00115 -0.00040 0.00427 0.00502 0.00079 -0.00015 -0.00465 -0.00559 0.00106 0.00034 0.00091 0.00020 -0.00059 -0.00095 -0.00041 -0.00076 -0.00027 -0.00007 -0.00047 -0.00026 -0.00052 -0.00029 0.00035 0.00058 -0.00010 0.00092 0.00023 0.00125 -0.00069 -0.00148 -0.00116 -0.00110 -0.00189 -0.00157 -0.00021 -0.00003 -0.00040 -0.00023 0.00132 0.00113 0.00110 0.00152 0.00134 0.00131 -0.00082 -0.00003 -0.00106 -0.00026 -0.00311 -0.00304 -0.00292 -0.00286 -0.00279 -0.00267 -0.00370 -0.00306 -0.00319 -0.00255 -0.00375 -0.00311 0.00080 0.00000 0.00062 -0.00017 -0.00043 0.00005 0.00036 0.00016 0.00012 -0.00002 0.00029 0.00026 -0.00020 0.00002 -0.00010 -0.00025 0.00012 -0.00028 0.00019 0.00035 0.00006 0.00051 0.00029 -0.00012 -0.00015 0.00003 0.00007 0.00010 0.00000 0.00013 -0.00011 -0.00010 0.00013 0.00039 0.00010 0.00009 -0.00019 0.00002 0.00010 -0.00011 -0.00016 0.00027 -0.00012 0.00000 0.00030 -0.00026 0.00001 0.00021 -0.00021 -0.00005 0.00091 -0.00086 0.00004 0.00000 -0.00005 0.00091 -0.00032 0.00014 0.00038 -0.00080 -0.00035 -0.00003 -0.00002 0.00005 0.00010 -0.00012 0.00002 -0.00006 -0.00063 0.00019 0.00022 0.00010 0.00023 0.00028 0.00026 -0.00016 -0.00028 -0.00017 0.00002 -0.00028 0.00002 0.00026 -0.00103 -0.00053 -0.00079 0.00002 0.00423 0.00504 0.00071 -0.00014 -0.00433 -0.00518 0.00056 -0.00020 0.00123 0.00047 -0.00014 -0.00162 -0.00096 -0.00244 -0.00064 -0.00125 0.00026 -0.00035 -0.00067 0.00061 0.00025 0.00153 -0.00034 0.00059 0.00105 0.00199 0.00067 -0.00021 0.00035 -0.00104 -0.00192 -0.00136 0.00013 0.00006 0.00072 0.00066 -0.00124 -0.00144 -0.00146 -0.00188 -0.00207 -0.00209 -0.00078 -0.00051 -0.00208 -0.00181 -0.00077 -0.00074 -0.00064 0.00062 0.00065 0.00074 -0.00274 -0.00220 -0.00232 -0.00178 -0.00295 -0.00241 0.00062 0.00035 0.00069 0.00042 2.65447 1.88217 2.36355 2.64811 2.63984 1.92200 2.72210 2.75939 2.70769 2.67981 2.63795 2.86923 2.66563 2.86899 2.66083 2.86649 2.05691 2.88029 2.08021 2.08360 2.69445 2.07235 2.07261 2.08573 2.08916 2.09398 2.09494 2.09488 2.08406 1.90389 1.90725 2.18505 2.19088 1.85985 2.07582 2.34750 1.87739 2.23750 2.16829 1.86947 2.25527 2.15807 2.03973 2.14337 2.10007 2.01286 2.12329 2.14703 1.91081 2.12229 2.25004 1.94043 1.93945 1.91950 1.88049 1.88730 1.89509 2.14356 2.06939 2.07024 2.12608 2.07757 2.07953 1.92984 1.95296 1.94544 1.88644 1.86965 1.87616 1.95261 1.95170 1.93487 1.87464 1.87293 1.87303 2.12398 1.93898 2.22006 0.03998 -3.08322 0.00058 3.14143 -3.13622 0.00463 -0.00198 3.13043 3.13480 -0.01597 0.00095 -3.13993 3.13736 -0.00352 -0.00212 -3.11467 -3.13736 0.03328 0.00778 -3.12661 -3.14078 0.00802 3.13983 0.00103 -0.00262 -3.14142 0.00253 -3.12901 3.11709 -0.01446 1.50294 -0.59152 -2.69044 -1.60529 2.58343 0.48451 -0.00636 3.13627 3.12822 -0.01234 -3.04317 -0.93929 1.16229 0.10586 2.20975 -1.97187 0.00431 -3.13718 -3.14012 0.00158 -1.05853 1.04524 3.13471 2.08608 -2.09334 -0.00387 1.57785 -1.54410 -2.57625 0.58500 -0.53101 2.63024 0.00016 -3.14154 3.14072 -0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000055 0.009207 0.002019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.647399e-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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 13 13 13 14 14 14 15 28 15 5 9 16 5 6 7 8 9 10 11 13 12 14 17 15 18 19 12 20 21 22 23 24 25 26 27 1.4049 0.996 1.2505 1.4012 1.3969 1.0171 1.4403 1.4601 1.433 1.4181 1.396 1.5185 1.4105 1.5184 1.408 1.5167 1.0884 1.5239 1.1006 1.1027 1.4259 1.0966 1.0967 1.1037 1.1055 1.108 1.1087 1.1086 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 15 5 5 9 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 3 3 6 6 6 6 15 15 18 7 7 12 8 8 11 7 7 7 22 22 23 8 8 8 25 25 26 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 28 9 16 16 6 7 7 4 8 8 9 10 10 11 13 13 12 14 14 6 17 17 15 18 19 18 19 19 12 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 10 10 109.0624 109.272 125.189 125.539 106.5604 118.9303 134.5082 107.5757 128.1836 124.2406 107.1126 129.2001 123.6635 116.8672 122.7941 120.3372 115.331 121.6038 123.0652 109.4791 121.5984 128.9204 111.1258 111.1406 109.9712 107.7228 108.18 108.6007 122.8189 118.5683 118.6128 121.8099 119.0427 119.1475 110.5752 111.9325 111.4549 108.0725 107.1173 107.483 111.8601 111.8092 110.8687 107.4248 107.3207 107.3158 121.7112 111.0944 127.1853 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 28 28 9 9 16 16 5 5 16 16 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 10 10 4 4 4 9 9 9 4 4 13 13 4 4 4 11 11 11 5 5 14 14 5 5 5 12 12 12 6 6 18 18 19 19 7 7 20 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 15 15 5 5 5 5 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 2 10 4 8 4 8 6 17 6 17 3 8 3 8 9 10 9 10 11 13 11 13 12 14 12 14 3 17 3 17 15 18 19 15 18 19 12 20 12 20 22 23 24 22 23 24 11 21 11 21 25 26 27 25 26 27 1 2 1 2 1 2 8 21 8 2.3494 -176.6253 0.0784 179.9897 -179.9346 -0.0232 -0.1543 179.3687 179.8587 -0.6183 0.0223 -179.8934 179.6871 -0.2286 -0.1138 -178.3642 -179.7025 2.0471 0.4821 -179.0703 -179.9684 0.4792 179.9377 0.0243 -0.1646 -180.078 0.1647 -179.3132 178.5357 -0.9422 86.0741 -33.8797 -154.1705 -91.9167 148.1295 27.8386 -0.3716 179.6915 179.1925 -0.7444 -174.2895 -53.7349 66.6774 6.1731 126.7277 -112.86 0.2914 -179.7177 -179.7965 0.1943 -60.6051 59.93 179.6423 119.4883 -119.9767 -0.2643 90.5608 -88.3443 -147.4751 33.6198 -30.2552 150.8396 -0.0266 -180.0175 179.9102 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:13,14,11,12,10,9,7,8,6,15,4,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s3s6;s6;s7;s8s11;s7;s8;s1s2s10;s3;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271111 0.000000 5.692920 4.230175 0.000000 4.620591 3.390527 2.230922 0.000000 5.763836 4.249361 1.376645 1.396553 0.000000 3.669149 2.731457 2.219748 1.422907 2.267498 0.000000 4.982346 3.935971 3.557549 1.409074 2.414513 2.608448 0.000000 6.976247 5.354479 2.518294 2.453081 1.399365 3.611740 2.830315 0.000000 4.535371 3.402555 1.369062 2.260427 2.251618 1.376010 3.655233 3.621578 0.000000 2.396013 2.420898 3.649685 2.595366 3.705758 1.477346 3.297574 4.991869 2.534954 0.000000 6.327577 5.090111 4.121464 2.422481 2.763977 3.812433 1.399512 2.429763 4.612620 4.675507 0.000000 7.193989 5.690108 3.722933 2.800330 2.392050 4.193942 2.428250 1.397780 4.597203 5.362332 1.393437 0.000000 4.390278 3.929761 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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 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13228 0.85945 0.95125 0.86629 1.05089 1.25193 1.17693 0.24361 0.49075 0.37111 1.13249 0.85918 0.97561 0.84002 1.25810 1.02507 1.11250 0.41483 0.36249 0.22803 1.15906 0.83115 0.82883 0.69625 1.00329 0.99822 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0.49919 0.20003 0.51861 0.21350 0.51309 0.20622 0.51101 0.22907 0.52154 0.24844 0.52086 0.25019 0.51571 0.24490 0.51601 0.24442 0.51546 0.26191 0.51224 0.25022 0.51953 0.28735 0.51202 0.24827 0.47804 0.14416 0.0459 -1.7577 -0.9925 2.0191 -74.3613 -74.6556 -93.7445 4.2736 -0.5900 1.8715 6.5591 6.2649 -12.8240 4.2736 -0.5900 1.8715 32.9721 -29.9555 -3.5330 -6.4710 -4.4636 33.5739 6.3991 0.3870 -1.0461 6.0813 -2563.7377 -957.9854 -300.9595 -10.1116 188.1100 -22.0568 17.4939 4.5737 0.4452 -638.5506 -520.8375 -243.5136 34.9839 0.3069 3.7364 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,11,12,10,9,7,8,6,15,4,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s3s6;s6;s7;s8s11;s7;s8;s1s2s10;s3;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320483 0.000000 4.801314 5.249925 0.000000 4.401552 3.838109 2.292777 0.000000 5.215105 5.025238 1.401232 1.440317 0.000000 3.225018 3.302919 2.280486 1.460068 2.324888 0.000000 5.210758 3.987250 3.639251 1.432953 2.474809 2.668047 0.000000 6.527707 6.098699 2.535974 2.526655 1.418087 3.695941 2.932563 0.000000 3.599007 4.349389 1.396881 2.297850 2.281839 1.395996 3.717373 3.663665 0.000000 2.416029 2.487926 3.737404 2.690730 3.814327 1.518463 3.428021 5.139128 2.569937 0.000000 6.479981 5.222724 4.150003 2.422772 2.767174 3.854890 1.410528 2.476294 4.639426 4.804002 0.000000 7.041863 6.139223 3.737490 2.832084 2.387838 4.254558 2.490590 1.407950 4.626002 5.502124 1.425923 0.000000 5.152027 3.467574 4.881083 2.591448 3.892350 3.287283 1.518355 4.450061 4.602678 3.363892 2.541351 3.872680 0.000000 7.557330 7.404789 3.084995 3.911904 2.562335 4.862582 4.449090 1.516696 4.447335 6.368606 3.884183 2.571544 5.966717 0.000000 1.404917 1.250543 4.503128 3.467536 4.559465 2.509194 4.023622 5.811653 3.399326 1.523912 5.349582 6.102188 3.783005 7.031452 0.000000 5.506203 6.160187 1.017092 3.275120 2.154187 3.258162 4.563948 2.877986 2.153462 4.662581 4.897847 4.236773 5.866021 2.896273 5.380510 0.000000 3.469525 4.772683 2.174688 3.365226 3.311288 2.245591 4.766566 4.643553 1.088440 2.951164 5.726814 5.684502 5.532604 5.240804 3.666165 2.560323 0.000000 3.275059 2.681276 4.420449 2.908776 4.220737 2.173175 3.221662 5.413848 3.414936 1.100649 4.620215 5.532797 2.763942 6.759902 2.134223 5.392585 3.911986 0.000000 2.465202 3.285893 4.057141 3.522154 4.440437 2.159932 4.407093 5.824804 2.723504 1.102653 5.752645 6.342265 4.378276 6.923762 2.141657 4.859645 2.712959 1.789273 0.000000 7.238185 5.710153 5.246060 3.419537 3.863437 4.795333 2.161385 3.451883 5.686362 5.563061 1.096628 2.175668 2.724117 4.746255 6.020007 5.988372 6.769077 5.220931 6.550982 0.000000 8.098425 7.122232 4.671974 3.928311 3.392322 5.349776 3.466537 2.164351 5.664507 6.592243 2.181624 1.096740 4.722943 2.785430 7.157283 5.030914 6.703512 6.586680 7.436811 2.485267 0.000000 6.118752 4.223535 5.770547 3.491495 4.641637 4.354225 2.168255 4.923555 5.630888 4.449434 2.627905 4.053008 1.103668 6.415168 4.739508 6.719437 6.593412 3.799373 5.463584 2.344547 4.701417 0.000000 4.376939 2.450399 5.065964 2.893322 4.259607 3.233334 2.186680 4.989942 4.583825 2.988345 3.319065 4.564579 1.105536 6.482874 2.992730 6.065872 5.408866 2.496266 4.046670 3.555566 5.454396 1.788105 0.000000 5.314527 3.846681 5.145749 2.969766 4.296444 3.391678 2.182617 4.966103 4.719493 3.234607 3.235701 4.492326 1.108018 6.455436 3.957911 6.135205 5.566253 2.372789 4.084147 3.427719 5.355017 1.779227 1.784915 0.000000 7.855248 7.912666 3.108601 4.277373 2.905247 5.049027 4.962634 2.186700 4.462939 6.552982 4.531579 3.305083 6.455999 1.108653 7.392057 2.730897 5.139120 6.951050 6.960324 5.420991 3.554363 6.983088 7.023360 6.780056 0.000000 7.380036 7.411718 3.099633 4.274051 2.900060 5.043853 4.964690 2.186037 4.454359 6.539173 4.534479 3.307206 6.463751 1.108617 7.024475 2.720037 5.126007 7.078600 7.063398 5.425111 3.556959 6.965878 6.818362 7.033665 1.787244 0.000000 8.510043 8.165524 4.162603 4.695804 3.470756 5.795589 4.961390 2.169814 5.501489 7.274464 4.104988 2.681874 6.445816 1.102769 7.905702 3.996019 6.329136 7.575852 7.894897 4.770774 2.436694 6.727102 7.038920 6.982945 1.781344 1.781260 0.000000 0.995973 2.391024 5.501340 5.057635 5.852561 4.033058 5.748841 7.086674 4.409597 3.282095 6.958986 7.540420 5.620948 8.100294 1.969706 6.171095 4.300342 4.040791 3.437635 7.655068 8.558136 6.494902 4.726316 5.902279 8.491390 7.839969 9.013419 0.000000 1.0322339 0.4208418 0.3257361 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= 173 173 173 173 173 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 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 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 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 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= 6786 NPrTT= 34807 LenC2= 6301 LenP2D= 21433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.05D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.074993891970 -669.071750961383 0.003242930587 -669.303606552723 -0.231855591340 -669.126162881519 0.177443671204 -669.398461439030 -0.272298557511 -669.420991330343 -0.022529891313 -669.423634558779 -0.002643228436 -669.423806463513 -0.000171904734 -669.423824795176 -0.000018331663 -669.423828950487 -0.000004155311 -669.423753432658 0.000075517828 -669.423753586459 -0.000000153800 -669.423753639987 -0.000000053528 -669.423753717400 -0.000000077413 -669.423753737110 -0.000000019710 -669.423753737504 -0.000000000394 -669.423753737564 -0.000000000060 -669.423753737582 -0.000000000018 -669.423753738 18 6.672788839940e+02 -3.503858211736e+03 1.196209151878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80506684e-02 -6.91533442e-01 -3.90496379e-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 8 7 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 0.026112812 0.006612582 -0.019576814 -0.008181260 -0.005632584 0.040419255 -0.022089781 -0.023690432 0.005348409 0.007027819 0.019434527 -0.001071287 -0.021223854 -0.002147722 0.004952303 0.013861126 0.004340417 -0.011802585 0.001550822 0.017844069 0.001369679 -0.009333350 -0.000850210 0.002049252 0.009784041 -0.007444589 -0.003623362 0.011052833 -0.009439663 -0.000892061 0.007470106 0.004456594 -0.001718143 -0.009690266 -0.005889555 0.001627410 0.002748005 0.003954688 0.000920634 -0.003459446 -0.005391882 0.000792471 -0.015821236 0.004081268 -0.019871307 -0.003940544 -0.004374491 0.000934504 0.005110016 -0.002357493 -0.001140151 0.002734512 0.005429788 -0.003451468 0.005829265 -0.001346073 -0.005209491 0.002220698 0.005947217 -0.000088663 -0.006562240 -0.000087446 0.001595363 -0.002954872 0.004161363 0.000423704 0.008780162 -0.000657560 0.001507144 0.006904654 0.001471069 -0.006961335 -0.007140346 -0.000656365 -0.002509601 -0.000131438 -0.007758882 -0.000011183 -0.005264724 -0.000736559 0.005178777 0.004606486 0.000727923 0.010808547 0.040419255 0.009566647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.442256051421 -669.442617387767 -0.000361336346 -669.442612935834 0.000004451933 -669.442619853838 -0.000006918004 -669.442627630772 -0.000007776934 -669.442625584903 0.000002045869 -669.442628121779 -0.000002536876 -669.442628131627 -0.000000009848 -669.442628175367 -0.000000043740 -669.442628176735 -0.000000001368 -669.442628176794 -0.000000000059 -669.442628176815 -0.000000000021 -669.442628176832 -0.000000000017 -669.442628177 13 6.661797079801e+02 -3.466169568573e+03 1.177945286345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810684 -18.766948 -14.042246 -10.038123 -9.930733 -9.929733 -9.920038 -9.907174 -9.907138 -9.902677 -9.898306 -9.896921 -9.890571 -9.884599 -9.874830 -1.015793 -0.935724 -0.896220 -0.762217 -0.738563 -0.701541 -0.671705 -0.649259 -0.641594 -0.583691 -0.565380 -0.547615 -0.532720 -0.506377 -0.454766 -0.443490 -0.429628 -0.416025 -0.410317 -0.408101 -0.394758 -0.383309 -0.372329 -0.359930 -0.355219 -0.349103 -0.347888 -0.343995 -0.336558 -0.334082 -0.315487 -0.296650 -0.285589 -0.277332 -0.275634 -0.242689 -0.222272 -0.193956 -0.171747 -0.053374 -0.034579 -0.003505 0.027026 0.037552 0.046140 0.095001 0.099445 0.110943 0.115181 0.120738 0.125563 0.133465 0.143724 0.150569 0.152271 0.154939 0.161980 0.173900 0.175957 0.182631 0.184773 0.196366 0.210297 0.213824 0.226288 0.245610 0.248839 0.251548 0.260444 0.267886 0.275070 0.277848 0.289953 0.305412 0.324175 0.329427 0.342595 0.343935 0.356784 0.364176 0.371687 0.375777 0.381144 0.385184 0.392505 0.397290 0.401028 0.411894 0.432399 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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 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13239 0.85936 0.95663 0.88379 1.16620 1.15086 1.12285 0.40933 0.38593 0.34515 1.13254 0.85916 0.97712 0.85056 1.12287 1.10754 1.14531 0.40632 0.29541 0.33975 1.15912 0.83115 0.82586 0.72616 0.99416 0.99079 1.13892 0.14685 0.15634 0.44152 1.17429 0.81382 0.74538 0.49585 0.88003 0.92161 0.82386 -0.06217 -0.00722 0.20682 1.17431 0.81382 0.75430 0.37906 0.94347 0.80734 0.84592 -0.02953 0.03282 0.19781 1.17428 0.81396 0.74045 0.40786 0.86985 0.89074 0.85185 -0.17658 -0.10446 0.21731 1.17439 0.81387 0.75369 0.41616 0.90384 0.89758 0.77584 -0.06464 -0.22749 0.18100 1.17433 0.81403 0.74924 0.37211 0.88144 0.91496 0.80666 -0.15835 -0.13303 0.18401 1.17435 0.81414 0.75340 0.51027 0.80687 0.96181 0.83017 0.12944 0.16584 0.25282 1.17418 0.81416 0.72093 0.73773 0.87738 0.96517 0.86934 0.11682 0.21726 0.12652 1.17438 0.81405 0.74919 0.54487 0.89850 0.92581 0.79212 0.09179 0.21578 0.25716 1.17439 0.81406 0.74983 0.55482 0.91801 0.90724 0.78567 0.20263 0.06538 0.26105 1.17417 0.81426 0.71943 0.75429 0.92132 0.89510 0.92033 0.22941 0.21182 0.23058 1.17419 0.81432 0.72155 0.73082 0.90230 0.90934 0.91860 0.21265 0.22683 0.22040 1.17474 0.81386 0.81363 0.25170 0.75547 0.78310 0.86384 0.14548 0.07445 0.12229 0.49435 0.19102 0.51383 0.21451 0.50973 0.24565 0.50853 0.24801 0.51695 0.26096 0.51672 0.26006 0.51217 0.25960 0.50452 0.21681 0.50962 0.27507 0.50809 0.26852 0.50813 0.26839 0.51044 0.25115 0.47408 0.15114 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 O N 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 -0.412496 -0.236569 -0.410854 0.007726 0.080698 0.314755 0.375774 0.394606 -0.399111 -0.619482 -0.463653 -0.433074 -0.870707 -0.831005 0.201431 0.314632 0.271664 0.244618 0.243461 0.222093 0.223214 0.228227 0.278676 0.215309 0.223392 0.223484 0.238407 0.374785 0.00000 -2.92836085e-01 -1.32994589e+00 -2.16019027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7443 -3.3804 -0.5491 3.5046 -80.0555 -79.0402 -89.5802 -0.6448 -2.2671 -3.0199 2.8365 3.8518 -6.6882 -0.6448 -2.2671 -3.0199 1.5122 -39.8405 10.6998 -23.5454 -31.4943 21.5061 18.4639 -13.8999 -2.2257 -15.5886 -2718.2411 -1104.6173 -282.8377 -92.0111 95.4197 -13.6396 2.5757 56.9914 -29.9474 -708.7444 -497.0053 -258.5017 -49.4190 -1.2793 -24.4634 0 -669.4426282 5.01E-9 8.651E-5 2.1088449,2.8636926,-4.9725375,-0.4794097,-1.685532,-2.2452474 C01 [X(C12H13N1O2)] -0.2928361 -1.3299459 -0.216019 @ -0.000086717 0.000120108 0.000003276 0.000042353 0.000171566 0.000196160 0.000015402 -0.000081962 0.000255261 -0.000021709 0.000205236 -0.000019838 -0.000069750 0.000038108 -0.000082948 0.000082697 -0.000084671 -0.000044274 0.000172945 -0.000082610 -0.000006820 0.000057368 0.000021015 -0.000070777 0.000095887 0.000073184 -0.000128806 -0.000160810 -0.000206622 -0.000064738 -0.000064972 -0.000058584 0.000066698 0.000057069 0.000088236 -0.000008855 -0.000061969 -0.000003707 0.000019982 -0.000058452 -0.000075474 0.000087582 0.000161858 -0.000275384 -0.000146494 -0.000016384 0.000024070 -0.000145891 0.000029024 -0.000010645 0.000048306 -0.000041727 0.000073338 -0.000075925 0.000007676 0.000053969 0.000040466 0.000004165 0.000019830 0.000009808 -0.000035546 0.000016396 -0.000009031 -0.000016199 0.000016363 0.000013890 -0.000041822 -0.000049796 0.000060369 0.000009673 -0.000006407 -0.000064736 0.000006035 0.000037589 0.000057089 -0.000048047 0.000000535 -0.000045679 -0.000064651 -0.000002358 0.000019942 0.000046603 -0.000021325 0.000035983 190.13389999999993 AuxInfo=1/0/N:13,14,11,12,10,9,7,8,6,15,4,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s3s6;s6;s7;s8s11;s7;s8;s1s2s10;s3;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000022751 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,11,12,10,9,7,8,6,15,4,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s3s6;s6;s7;s8s11;s7;s8;s1s2s10;s3;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24527.inp" -scrdir="/scratch/" chk=000022751-Freq.chk nprocshared=4 mem=3GB #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 000022751 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 16 14 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 15.9949146 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 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 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 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| 0.000268 0.000089 0.016173 0.004323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.964600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.6019416942 176 412 176 54 54 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,11,12,10,9,7,8,6,15,4,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s3s6;s6;s7;s8s11;s7;s8;s1s2s10;s3;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320484 0.000000 4.801314 5.249925 0.000000 4.401552 3.838109 2.292777 0.000000 5.215104 5.025238 1.401232 1.440317 0.000000 3.225018 3.302919 2.280486 1.460067 2.324887 0.000000 5.210758 3.987249 3.639250 1.432953 2.474809 2.668047 0.000000 6.527707 6.098699 2.535974 2.526655 1.418087 3.695940 2.932563 0.000000 3.599008 4.349390 1.396881 2.297850 2.281839 1.395997 3.717373 3.663665 0.000000 2.416028 2.487926 3.737404 2.690729 3.814327 1.518464 3.428020 5.139127 2.569937 0.000000 6.479982 5.222725 4.150004 2.422773 2.767175 3.854891 1.410529 2.476294 4.639427 4.804002 0.000000 7.041864 6.139223 3.737490 2.832084 2.387838 4.254558 2.490591 1.407950 4.626002 5.502124 1.425924 0.000000 5.152027 3.467574 4.881082 2.591448 3.892350 3.287283 1.518355 4.450062 4.602678 3.363891 2.541351 3.872681 0.000000 7.557330 7.404789 3.084995 3.911904 2.562335 4.862581 4.449090 1.516695 4.447335 6.368605 3.884182 2.571543 5.966717 0.000000 1.404916 1.250544 4.503128 3.467536 4.559464 2.509195 4.023622 5.811653 3.399327 1.523912 5.349583 6.102189 3.783005 7.031452 0.000000 5.506203 6.160187 1.017092 3.275121 2.154187 3.258162 4.563948 2.877986 2.153462 4.662581 4.897848 4.236773 5.866021 2.896273 5.380510 0.000000 3.469525 4.772683 2.174688 3.365225 3.311287 2.245591 4.766566 4.643553 1.088440 2.951164 5.726814 5.684502 5.532604 5.240804 3.666165 2.560323 0.000000 3.275058 2.681277 4.420449 2.908776 4.220736 2.173175 3.221662 5.413848 3.414936 1.100648 4.620216 5.532798 2.763942 6.759902 2.134223 5.392585 3.911986 0.000000 2.465202 3.285894 4.057142 3.522154 4.440437 2.159933 4.407093 5.824804 2.723505 1.102653 5.752646 6.342265 4.378276 6.923762 2.141657 4.859645 2.712960 1.789273 0.000000 7.238185 5.710154 5.246060 3.419538 3.863437 4.795334 2.161386 3.451883 5.686363 5.563061 1.096628 2.175669 2.724118 4.746255 6.020008 5.988373 6.769077 5.220932 6.550983 0.000000 8.098426 7.122233 4.671974 3.928312 3.392323 5.349776 3.466538 2.164351 5.664508 6.592243 2.181624 1.096740 4.722944 2.785429 7.157283 5.030914 6.703512 6.586680 7.436811 2.485267 0.000000 6.118752 4.223535 5.770547 3.491495 4.641637 4.354225 2.168255 4.923555 5.630889 4.449434 2.627905 4.053009 1.103669 6.415167 4.739509 6.719438 6.593412 3.799373 5.463585 2.344547 4.701417 0.000000 4.376939 2.450399 5.065965 2.893322 4.259607 3.233335 2.186680 4.989942 4.583826 2.988345 3.319065 4.564580 1.105536 6.482874 2.992731 6.065872 5.408866 2.496267 4.046670 3.555566 5.454396 1.788105 0.000000 5.314526 3.846681 5.145749 2.969766 4.296443 3.391677 2.182617 4.966103 4.719494 3.234607 3.235701 4.492327 1.108017 6.455436 3.957911 6.135205 5.566253 2.372789 4.084147 3.427719 5.355018 1.779227 1.784914 0.000000 7.855248 7.912666 3.108601 4.277373 2.905248 5.049027 4.962634 2.186700 4.462939 6.552982 4.531579 3.305082 6.456000 1.108653 7.392058 2.730897 5.139121 6.951050 6.960324 5.420991 3.554363 6.983088 7.023361 6.780056 0.000000 7.380036 7.411718 3.099633 4.274051 2.900060 5.043852 4.964690 2.186037 4.454358 6.539173 4.534478 3.307205 6.463751 1.108617 7.024474 2.720036 5.126006 7.078599 7.063398 5.425111 3.556959 6.965878 6.818361 7.033664 1.787244 0.000000 8.510043 8.165524 4.162602 4.695804 3.470756 5.795589 4.961390 2.169814 5.501489 7.274463 4.104988 2.681874 6.445816 1.102769 7.905703 3.996018 6.329136 7.575853 7.894897 4.770775 2.436695 6.727103 7.038920 6.982945 1.781344 1.781260 0.000000 0.995973 2.391024 5.501340 5.057634 5.852560 4.033059 5.748841 7.086674 4.409598 3.282095 6.958987 7.540420 5.620948 8.100294 1.969706 6.171095 4.300342 4.040791 3.437635 7.655068 8.558137 6.494902 4.726316 5.902278 8.491390 7.839969 9.013419 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,11,12,10,9,7,8,6,15,4,5,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s3s6;s6;s7;s8s11;s7;s8;s1s2s10;s3;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0322339 0.4208418 0.3257361 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= 6786 NPrTT= 34807 LenC2= 6301 LenP2D= 21433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.05D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.127263626352 -669.114657859065 0.012605767287 -669.316912992814 -0.202255133750 -668.675162790485 0.641750202329 -669.386571799437 -0.711409008952 -669.439188928469 -0.052617129032 -669.442497809658 -0.003308881189 -669.442632812312 -0.000135002654 -669.442660371104 -0.000027558792 -669.442665041434 -0.000004670330 -669.442629988896 0.000035052538 -669.442630179246 -0.000000190350 -669.442630176180 0.000000003066 -669.442630253075 -0.000000076895 -669.442630268633 -0.000000015558 -669.442630269226 -0.000000000593 -669.442630269280 -0.000000000054 -669.442630269295 -0.000000000015 -669.442630269289 0.000000000006 -669.442630269 19 6.661796823072e+02 -3.466169520775e+03 1.177945266505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. 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= 15576 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= 7.57D-15 1.15D-09 XBig12= 3.92D+02 1.21D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.16D+02 2.48D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 5.07D-01 5.40D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 1.49D-04 9.52D-04. 57 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 2.21D-08 1.63D-05. 9 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 2.40D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.09D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.631 4.595 163.640 -11.916 -3.895 84.550 304.146 14.082 357.427 -34.108 -19.605 141.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1397.300S 2017-04-28T10:58:27.000+02:00 -18.81068 -18.76695 -14.04225 -10.03812 -9.93074 -9.92973 -9.92004 -9.90718 -9.90714 -9.90267 -9.89831 -9.89692 -9.89057 -9.88460 -9.87483 -1.01579 -0.93572 -0.89622 -0.76222 -0.73856 -0.70154 -0.67170 -0.64926 -0.64159 -0.58369 -0.56538 -0.54762 -0.53272 -0.50638 -0.45477 -0.44349 -0.42963 -0.41603 -0.41032 -0.40810 -0.39476 -0.38331 -0.37233 -0.35993 -0.35522 -0.34910 -0.34789 -0.34399 -0.33656 -0.33408 -0.31549 -0.29665 -0.28559 -0.27733 -0.27563 -0.24269 -0.22227 -0.19395 -0.17174 -0.05337 -0.03458 -0.00350 0.02702 0.03755 0.04614 0.09500 0.09945 0.11094 0.11518 0.12074 0.12557 0.13346 0.14373 0.15057 0.15227 0.15494 0.16198 0.17390 0.17596 0.18263 0.18477 0.19636 0.21030 0.21383 0.22629 0.24561 0.24884 0.25155 0.26043 0.26788 0.27507 0.27785 0.28995 0.30541 0.32418 0.32944 0.34259 0.34393 0.35678 0.36417 0.37168 0.37578 0.38114 0.38518 0.39252 0.39728 0.40102 0.41189 0.43240 0.43935 0.44674 0.45925 0.46459 0.47599 0.47922 0.50376 0.51856 0.52490 0.54733 0.56425 0.57655 0.58123 0.59257 0.60688 0.62339 0.63246 0.64777 0.68086 0.70356 0.71822 0.74674 0.77237 0.78252 0.79524 0.81014 0.82601 0.84385 0.85645 0.89620 0.90740 0.91364 0.95517 0.96241 0.97729 0.99808 1.01920 1.04543 1.06067 1.07214 1.08993 1.11157 1.13545 1.14930 1.16329 1.20096 1.20890 1.22015 1.24161 1.27251 1.29705 1.30271 1.38984 1.44290 1.48613 1.59414 1.66834 22.30540 22.43810 22.54097 22.58730 22.60282 22.63456 22.64251 22.65928 22.69042 22.72573 22.76670 22.82434 31.50324 41.44633 41.51889 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 O N 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 -0.412494 -0.236567 -0.410856 0.007742 0.080642 0.314733 0.375800 0.394648 -0.399082 -0.619389 -0.463698 -0.433079 -0.870689 -0.831006 0.201416 0.314633 0.271633 0.244606 0.243451 0.222098 0.223209 0.228221 0.278666 0.215297 0.223395 0.223482 0.238403 0.374784 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 O O N C C C C C C C C C C C C -0.037710 -0.236567 -0.096223 0.007742 0.080642 0.314733 0.375800 0.394648 -0.127449 -0.131332 -0.241601 -0.209870 -0.148505 -0.145726 0.201416 0.00000 3.21756926e-01 -1.32759049e+00 1.87670922e-01 1.77630957e+02 4.59492767e+00 1.63639526e+02 -1.19164632e+01 -3.89546809e+00 8.45495958e+01 -5.3753 -0.0004 0.0005 0.0008 8.4899 8.9660 33.8929 55.5197 68.4807 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 33.8241 55.5160 68.4767 118.9948 136.4994 141.7971 193.7269 219.2589 227.1249 261.2562 302.6133 312.6943 355.2706 403.9544 441.8757 473.4379 499.1384 537.6974 545.2126 549.8620 582.8808 598.2369 617.4547 645.0512 677.9863 732.6990 759.8280 781.6961 800.9731 813.6905 849.1156 920.5620 927.6693 930.0009 955.7312 1014.3666 1043.5436 1044.5872 1050.2759 1066.3924 1121.9513 1136.0941 1168.4890 1187.4243 1251.7590 1265.7189 1278.0795 1296.5415 1314.7152 1353.1205 1376.5701 1385.3182 1397.8638 1406.3144 1432.4391 1453.9004 1471.6530 1474.7061 1480.8373 1498.8579 1518.3312 1555.8232 1597.7444 1624.1733 1661.1326 2956.3377 2965.3329 3024.8603 3039.2275 3045.6972 3079.6668 3083.9640 3109.1859 3115.9519 3139.9038 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