Gaussian 09 GINC-KIMIK2122 CBGUSER 000137505 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.12439999999998 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s2;s3;s8;s9s10;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15126.inp" -scrdir="/scratch/" chk=000137505.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 000137505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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 1 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 12 4 12 20 3 5 8 6 9 5 7 13 7 14 15 10 16 11 17 11 18 19 21 22 23 1.4107 1.4301 1.015 1.4151 1.4044 1.4044 1.4044 1.4045 1.395 1.3917 1.089 1.3952 1.088 1.0863 1.3952 1.0881 1.3953 1.0881 1.3916 1.0862 1.0862 1.0951 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 3 3 5 2 2 6 1 1 5 2 2 4 3 3 7 4 4 6 2 2 10 3 3 11 8 8 11 9 9 10 1 1 1 21 21 22 1 1 1 2 2 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 12 12 12 12 20 20 5 8 8 6 9 9 5 7 7 4 13 13 7 14 14 6 15 15 10 16 16 11 17 17 11 18 18 10 19 19 21 22 23 22 23 23 122.8836 116.1403 117.4422 119.2755 119.2835 121.441 119.2726 119.2703 121.4571 119.9841 119.9793 120.0366 120.6875 119.7816 119.531 120.68 120.5092 118.8107 120.0479 121.7973 118.1528 120.6779 120.549 118.7731 120.6793 120.5351 118.7857 120.0468 119.9479 120.0053 120.0422 119.9488 120.009 111.522 111.5336 109.6438 109.2605 107.5561 107.1502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 20 20 4 4 4 20 20 20 5 5 8 8 3 3 8 8 3 3 5 5 2 2 9 9 2 2 6 6 1 1 7 7 1 1 5 5 3 3 14 14 2 2 16 16 3 3 17 17 8 8 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 12 12 12 12 12 12 3 3 3 3 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 5 7 5 7 21 22 23 21 22 23 6 9 6 9 4 13 4 13 10 16 10 16 7 14 7 14 11 17 11 17 2 13 2 13 6 15 6 15 4 15 4 15 11 18 11 18 10 19 10 19 9 19 9 19 -150.002 29.9145 8.2155 -171.868 51.5334 -70.9327 170.5489 -106.4197 131.1142 12.5959 -0.0068 179.9998 179.9762 -0.0172 -0.0167 179.9582 -179.9993 -0.0245 0.0363 -179.9926 -179.9811 -0.01 0.0117 179.8989 -179.9951 -0.1079 -0.0117 -179.9964 179.995 0.0103 179.952 -0.0229 0.0355 -179.9394 -179.947 0.5731 -0.0305 -179.5104 0.0069 179.5056 -179.8822 -0.3835 -0.0264 179.9827 -179.998 0.011 0.022 -179.9949 -179.993 -0.0099 -0.003 -179.9861 179.988 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4219 LenP2D= 14962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.93D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00335 0.01048 0.01981 0.01999 0.02014 0.02063 0.02086 0.02091 0.02093 0.02095 0.02112 0.02157 0.02168 0.02170 0.02181 0.02202 0.02441 0.07340 0.07666 0.15503 0.15950 0.15991 0.16000 0.16000 0.16001 0.16006 0.16030 0.16052 0.16174 0.16453 0.21993 0.22110 0.22298 0.22756 0.23515 0.24292 0.24744 0.25346 0.34196 0.34278 0.34443 0.34956 0.35038 0.35041 0.35087 0.35260 0.35269 0.35470 0.38908 0.41221 0.41297 0.41840 0.42886 0.44032 0.44610 0.45169 0.45677 0.45757 0.45806 0.46525 0.47053 0.51153 RFO step: Lambda=-1.31245329D-08. 1 2 0.00041336 0.00000014 0.00000029 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.63926 2.75948 1.92354 2.74364 2.69520 2.71803 2.70723 2.70743 2.66858 2.72708 2.07581 2.63318 2.07323 2.06820 2.63879 2.07314 2.64078 2.07343 2.70804 2.07145 2.07011 2.09644 2.09636 2.08380 2.17081 2.04958 2.06280 2.08604 2.06500 2.13214 2.06151 2.08501 2.13667 2.10673 2.10470 2.07175 2.11968 2.07406 2.08945 2.12338 2.07311 2.08669 2.10401 2.08925 2.08993 2.11027 2.07503 2.09788 2.10991 2.07316 2.10011 2.10507 2.09385 2.08427 2.09110 2.10229 2.08979 1.95753 1.95721 1.90333 1.88332 1.87966 1.87967 3.14111 -0.00065 -0.00047 3.14095 1.06220 -1.06026 -3.14053 -2.07940 2.08133 0.00105 0.00046 -3.14129 -3.14116 0.00028 -0.00034 3.14107 3.14128 -0.00050 -0.00017 3.14153 3.14140 -0.00008 -0.00012 3.14133 -3.14155 -0.00010 -0.00014 3.14140 3.14130 -0.00036 3.14130 -0.00010 -0.00013 -3.14153 -3.14095 0.00055 0.00048 -3.14120 -0.00035 3.14133 3.14138 -0.00012 -0.00011 -3.14158 3.14138 -0.00010 -0.00014 -3.14145 3.14152 0.00020 0.00026 3.14158 -3.14145 -0.00013 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 -0.00007 -0.00001 -0.00005 -0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00007 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00006 0.00006 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00008 -0.00008 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00011 0.00007 -0.00019 -0.00025 -0.00059 -0.00065 -0.00058 -0.00061 -0.00072 -0.00018 -0.00021 -0.00032 0.00011 0.00005 0.00007 0.00001 0.00013 0.00021 0.00017 0.00026 0.00002 0.00004 -0.00003 0.00000 -0.00020 -0.00021 -0.00013 -0.00015 -0.00004 -0.00003 -0.00010 -0.00010 -0.00035 -0.00043 -0.00029 -0.00037 0.00026 0.00039 0.00020 0.00033 0.00004 -0.00008 0.00005 -0.00007 -0.00001 -0.00001 -0.00004 -0.00003 0.00004 0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00006 -0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00005 -0.00003 0.00002 -0.00007 0.00019 0.00036 -0.00002 0.00015 -0.00023 -0.00022 -0.00017 -0.00002 0.00000 0.00004 0.00007 0.00007 0.00004 0.00004 0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00006 -0.00003 -0.00010 -0.00007 -0.00005 -0.00006 -0.00005 -0.00009 0.00004 -0.00009 0.00003 0.00005 0.00010 -0.00012 -0.00007 -0.00005 -0.00002 0.00013 0.00015 -0.00004 -0.00006 -0.00005 -0.00007 0.00001 -0.00008 0.00008 -0.00001 0.00010 0.00005 -0.00003 -0.00007 -0.00006 -0.00002 0.00003 0.00008 0.00006 -0.00008 0.00000 0.00000 -0.00004 0.00001 -0.00007 0.00002 0.00004 -0.00011 -0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00010 -0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00006 -0.00005 0.00002 0.00011 -0.00013 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00006 -0.00002 -0.00009 0.00000 -0.00001 0.00011 -0.00061 -0.00050 -0.00081 -0.00082 -0.00089 -0.00020 -0.00021 -0.00028 0.00019 0.00012 0.00011 0.00004 0.00015 0.00019 0.00023 0.00027 0.00002 -0.00002 -0.00006 -0.00010 -0.00026 -0.00027 -0.00019 -0.00020 -0.00013 0.00000 -0.00020 -0.00007 -0.00029 -0.00033 -0.00041 -0.00045 0.00022 0.00037 0.00033 0.00048 0.00000 -0.00014 0.00001 -0.00014 -0.00001 -0.00009 0.00004 -0.00005 0.00014 0.00006 0.00001 -0.00007 -0.00008 0.00000 0.00001 0.00009 2.63932 2.75941 1.92354 2.74363 2.69516 2.71804 2.70715 2.70745 2.66862 2.72697 2.07580 2.63325 2.07323 2.06818 2.63879 2.07313 2.64077 2.07342 2.70804 2.07145 2.07011 2.09644 2.09636 2.08380 2.17084 2.04955 2.06280 2.08604 2.06501 2.13214 2.06151 2.08500 2.13667 2.10664 2.10481 2.07173 2.11968 2.07410 2.08940 2.12337 2.07317 2.08664 2.10403 2.08936 2.08980 2.11027 2.07505 2.09787 2.10991 2.07318 2.10010 2.10507 2.09385 2.08426 2.09111 2.10228 2.08979 1.95752 1.95728 1.90338 1.88330 1.87957 1.87967 3.14110 -0.00054 -0.00109 3.14045 1.06139 -1.06108 -3.14142 -2.07960 2.08112 0.00077 0.00065 -3.14117 -3.14104 0.00033 -0.00019 3.14125 3.14151 -0.00024 -0.00014 3.14151 3.14135 -0.00018 -0.00038 3.14107 3.14144 -0.00030 -0.00026 3.14140 3.14110 -0.00043 3.14101 -0.00043 -0.00054 3.14121 -3.14073 0.00092 0.00081 -3.14072 -0.00035 3.14118 3.14139 -0.00026 -0.00011 3.14151 3.14142 -0.00015 0.00000 -3.14139 3.14153 0.00014 0.00018 3.14158 -3.14144 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.002283 0.000413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.280286e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 12 4 12 20 3 5 8 6 9 5 7 13 7 14 15 10 16 11 17 11 18 19 21 22 23 1.3966 1.4603 1.0179 1.4519 1.4262 1.4383 1.4326 1.4327 1.4122 1.4431 1.0985 1.3934 1.0971 1.0944 1.3964 1.0971 1.3974 1.0972 1.433 1.0962 1.0955 1.1094 1.1093 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 12 3 3 5 2 2 6 1 1 5 2 2 4 3 3 7 4 4 6 2 2 10 3 3 11 8 8 11 9 9 10 1 1 1 21 21 22 1 1 1 2 2 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 12 12 12 12 20 20 5 8 8 6 9 9 5 7 7 4 13 13 7 14 14 6 15 15 10 16 16 11 17 17 11 18 18 10 19 19 21 22 23 22 23 23 124.3781 117.4324 118.1895 119.5213 118.316 122.1628 118.1157 119.462 122.4223 120.7069 120.5907 118.7024 121.4489 118.8346 119.7165 121.661 118.7805 119.5585 120.5508 119.7053 119.7439 120.9098 118.8907 120.1995 120.8892 118.7833 120.3275 120.6117 119.9685 119.4198 119.8114 120.4523 119.7363 112.1584 112.14 109.0526 107.9062 107.6964 107.6972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 12 12 20 20 4 4 4 20 20 20 5 5 8 8 3 3 8 8 3 3 5 5 2 2 9 9 2 2 6 6 1 1 7 7 1 1 5 5 3 3 14 14 2 2 16 16 3 3 17 17 8 8 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 12 12 12 12 12 12 3 3 3 3 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 5 7 5 7 21 22 23 21 22 23 6 9 6 9 4 13 4 13 10 16 10 16 7 14 7 14 11 17 11 17 2 13 2 13 6 15 6 15 4 15 4 15 11 18 11 18 10 19 10 19 9 19 9 179.9723 -0.0373 -0.0272 179.9632 60.8596 -60.7482 -179.939 -119.1409 119.2513 0.0604 0.0263 -179.9824 -179.975 0.0163 -0.0193 179.9699 179.9821 -0.0287 -0.0095 179.9966 179.9892 -0.0048 -0.0068 179.9851 180.0022 -0.0059 -0.0078 179.9887 179.9831 -0.0204 179.9831 -0.006 -0.0075 180.0034 -179.9632 0.0316 0.0275 -179.9778 -0.0203 179.9849 179.9879 -0.0069 -0.0061 180.0004 179.9878 -0.0057 -0.0078 -179.9918 179.9958 0.0117 0.0149 179.999 -179.9916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.15904 0.83131 0.81003 0.72404 0.94596 0.98164 1.20794 0.10362 0.19055 0.46925 1.17429 0.81377 0.76083 0.37657 0.94094 0.93044 0.77511 -0.11262 -0.28861 0.19525 1.17425 0.81381 0.75799 0.37920 0.93793 0.92544 0.79600 -0.07051 -0.31373 0.20188 1.17438 0.81402 0.76824 0.28507 0.85496 0.94311 0.79144 -0.09874 -0.23308 0.18967 1.17423 0.81400 0.74032 0.55831 0.91920 0.92331 0.82398 0.18715 0.22110 0.27635 1.17435 0.81396 0.75190 0.55530 0.92840 0.94316 0.75505 0.10465 0.17357 0.25057 1.17428 0.81405 0.74723 0.53446 0.94276 0.91998 0.79365 0.13209 0.08638 0.26340 1.17433 0.81401 0.75132 0.53268 0.92567 0.93836 0.77328 0.07521 0.19784 0.25663 1.17435 0.81399 0.75348 0.53436 0.92676 0.94337 0.75896 0.06185 0.20919 0.25106 1.17437 0.81411 0.75502 0.51122 0.93853 0.93173 0.75712 0.09241 0.03024 0.24661 1.17435 0.81414 0.75258 0.51026 0.94129 0.92230 0.77142 0.13860 -0.01819 0.25240 1.17420 0.81444 0.73451 0.68357 0.85501 0.92706 0.93312 0.13626 0.18960 0.20219 0.51956 0.25166 0.52032 0.24240 0.51976 0.24273 0.52097 0.24188 0.52096 0.23878 0.52129 0.24922 0.52107 0.24933 0.50245 0.20917 0.51686 0.25471 0.51843 0.25495 0.51589 0.26262 -2.2197 -0.5955 -0.4165 2.3356 -56.4943 -60.9282 -77.0903 2.7921 1.2533 -0.1981 8.3433 3.9094 -12.2527 2.7921 1.2533 -0.1981 -11.7641 -3.2569 1.0595 0.7460 -10.5547 -6.4729 1.8721 0.2188 2.6860 0.1876 -2160.4382 -509.2776 -101.8913 41.0249 7.3267 18.3799 -1.2701 -1.7642 0.1833 -446.9972 -469.4867 -126.7016 1.5046 -9.8699 0.3031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s2;s3;s8;s9s10;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752113 0.000000 4.275624 1.451870 0.000000 1.396636 2.475876 2.879014 0.000000 2.441111 1.426239 2.486516 1.412153 0.000000 3.736657 2.473994 1.432603 2.463419 2.829853 0.000000 2.466685 2.849765 2.467706 1.443109 2.456455 1.393421 0.000000 4.948488 1.438319 2.481481 3.800615 2.507376 3.780413 4.287663 0.000000 5.708140 2.491340 1.432710 4.311505 3.790565 2.511162 3.786230 2.838849 0.000000 6.194110 2.466191 2.845425 4.942045 3.779218 4.277551 5.126530 1.396389 2.448993 0.000000 6.521537 2.864960 2.461952 5.155555 4.290977 3.783782 4.929641 2.457933 1.397442 1.433031 0.000000 1.460256 5.002589 5.235694 2.527072 3.809235 4.349143 2.955805 6.295244 6.642672 7.468749 7.625122 0.000000 2.681244 2.179900 3.477069 2.176856 1.098470 3.928316 3.456679 2.733617 4.668061 4.123854 4.927911 4.141127 0.000000 4.621056 3.467450 2.183899 3.456352 3.926954 1.097106 2.157208 4.660816 2.740193 4.918544 4.131270 4.990073 5.025419 0.000000 2.707915 3.944208 3.454653 2.201290 3.447876 2.156995 1.094443 5.382060 4.666101 6.193114 5.898906 2.607556 4.362404 2.477620 0.000000 5.070909 2.190208 3.474394 4.145963 2.738724 4.659851 4.928929 1.097059 3.935903 2.166701 3.454024 6.500605 2.505228 5.617212 6.008287 0.000000 6.322461 3.479978 2.184111 4.946372 4.667083 2.740325 4.128773 3.936047 1.097209 3.448829 2.169137 7.078781 5.622685 2.510896 4.822568 5.033105 0.000000 7.107769 3.459154 3.941537 5.918117 4.667644 5.373716 6.197744 2.163493 3.435978 1.096166 2.190517 8.433834 4.827890 5.997603 7.272177 2.495786 4.347780 0.000000 7.601836 3.960324 3.457136 6.227149 5.386404 4.676555 5.908242 3.443507 2.169005 2.193373 1.095454 8.673131 6.004975 4.842175 6.826745 4.350142 2.506670 2.514830 0.000000 1.017894 4.026292 4.833811 2.072823 2.605288 4.532895 3.371044 5.010558 6.242999 6.349589 6.884396 2.138402 2.404763 5.492774 3.717693 4.909239 6.971211 7.161369 7.979172 0.000000 2.141287 5.270174 5.322183 2.888838 4.211940 4.308249 2.979135 6.607344 6.675022 7.700587 7.735987 1.109388 4.665971 4.812070 2.436300 6.904745 7.010576 8.696982 8.749122 2.885424 0.000000 2.141030 5.269032 5.321125 2.887838 4.210926 4.307199 2.977936 6.606115 6.674018 7.699366 7.734901 1.109348 4.665183 4.811100 2.434993 6.903508 7.009712 8.695719 8.748041 2.885727 1.793927 0.000000 2.097513 5.840575 6.227855 3.409386 4.535874 5.422381 4.032463 7.042438 7.650761 8.290071 8.563694 1.102698 4.637104 6.090698 3.704583 7.107213 8.137969 9.203509 9.630340 2.305631 1.786169 1.786145 0.000000 2.7150395 0.5516204 0.4598246 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4204 LenP2D= 14862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.01D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.667203401940 -479.743262730343 -0.076059328403 -479.853555916815 -0.110293186473 -479.853808718098 -0.000252801282 -479.863236444470 -0.009427726373 -479.863554450385 -0.000318005914 -479.863566476645 -0.000012026260 -479.863577354693 -0.000010878048 -479.863616624441 -0.000039269749 -479.863616647397 -0.000000022956 -479.863616795666 -0.000000148269 -479.863616823313 -0.000000027647 -479.863616833978 -0.000000010665 -479.863616834256 -0.000000000278 -479.863616834281 -0.000000000025 -479.863616834303 -0.000000000022 -479.863616834 16 4.780938209699e+02 -2.381582483700e+03 7.903058567485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.73286937e-01 -2.34274899e-01 -1.63845782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.020184732 -0.010817871 0.008602564 -0.008791410 -0.012969598 0.002770431 0.006638089 0.014327563 -0.000578741 -0.026253605 -0.032792104 0.000599534 -0.007342965 -0.006765065 0.002033554 -0.021611633 0.006954225 0.000374872 0.013208206 0.037341453 -0.002546935 0.021244676 -0.012503596 -0.000921615 0.020911146 0.004546470 -0.000954020 -0.006191443 -0.025296849 -0.000002759 0.005250570 0.026649924 -0.000246337 -0.011148147 0.004198844 -0.000964406 -0.000260300 -0.005742977 -0.000714826 0.002874911 0.005122212 0.000065384 -0.006125227 0.001280167 0.000215634 -0.003303300 -0.005334747 0.000225160 -0.001489050 0.006202555 0.000054491 0.004915105 -0.004504994 -0.000186171 0.005977297 0.002692072 -0.000190662 0.000803426 -0.003642670 -0.000844449 -0.000647584 0.005778808 -0.009410761 -0.003999345 0.008244111 0.001960690 -0.004844146 -0.002967933 0.000659370 0.037341453 0.010914483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.875028304938 -479.875063897517 -0.000035592579 -479.875172472679 -0.000108575161 -479.875172168243 0.000000304436 -479.875172682920 -0.000000514677 -479.875172721460 -0.000000038540 -479.875172738794 -0.000000017333 -479.875172739143 -0.000000000350 -479.875172739230 -0.000000000086 -479.875172739236 -0.000000000006 -479.875172739 10 4.773228722067e+02 -2.362106666374e+03 7.810503291950e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 2818572288 MDV= 2766944432 LenX= 2766944432 LenY= 2766923827 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= 10153 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 O O O O O O O O O O O O O O O O O O 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 -14.012559 -9.943844 -9.932104 -9.905638 -9.899977 -9.899236 -9.898068 -9.894772 -9.894025 -9.891750 -9.891349 -9.888617 -0.852805 -0.777645 -0.728867 -0.690310 -0.663701 -0.648714 -0.611459 -0.563616 -0.536009 -0.527061 -0.477842 -0.455819 -0.448117 -0.417295 -0.396247 -0.394123 -0.387850 -0.365002 -0.359143 -0.355903 -0.350721 -0.337908 -0.319122 -0.294827 -0.293019 -0.279264 -0.250773 -0.230898 -0.194313 -0.157328 -0.056516 -0.020417 0.002481 0.055668 0.066661 0.089068 0.107027 0.116719 0.120783 0.129751 0.142278 0.142366 0.148085 0.156435 0.173414 0.174908 0.184307 0.202470 0.227824 0.233584 0.235241 0.239329 0.246070 0.265513 0.275391 0.277905 0.301447 0.312838 0.313632 0.316982 0.333754 0.357534 0.359014 0.365562 0.371568 0.373680 0.381489 0.387416 0.394397 0.409949 0.415309 0.419041 0.424521 0.431678 0.435487 0.447000 0.449244 0.456261 0.492478 0.497280 0.509508 0.551484 0.558613 0.579902 0.600961 0.611682 0.618421 0.637719 0.667251 0.686755 0.725636 0.759707 0.766697 0.788140 0.831214 0.841369 0.884761 0.911215 0.929469 0.975689 0.985313 0.994571 1.016927 1.043213 1.047696 1.063301 1.075882 1.103738 1.131358 1.161984 1.185971 1.233149 1.291222 1.304434 1.357266 1.435559 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2.160224 2.556371 2.284193 2.064543 2.584855 2.217374 2.797774 3.238161 2.589187 2.309583 2.291836 1.874069 2.320949 2.950217 3.010845 2.941319 2.982098 2.925922 2.940636 2.883830 2.885727 2.961216 2.498626 2.731618 2.859620 2.710516 2.748812 2.590510 2.803477 2.683367 2.820699 2.748842 2.779218 2.914314 2.977298 3.736354 57.412532 57.407591 57.391615 57.410283 57.401315 57.400724 57.402612 57.404592 57.399395 57.389295 57.376388 80.070707 4.773228722067D+02 PT909.500S 2017-07-11T23:01:41.000+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 N C C C C C C C C C C C H H H H H H H H H H H -0.423371 0.434041 0.397738 0.510941 -0.637960 -0.450922 -0.408279 -0.439343 -0.427375 -0.251361 -0.259138 -0.649944 0.228778 0.237277 0.237505 0.237148 0.240259 0.229488 0.229594 0.288375 0.228433 0.226625 0.221490 0.00000 -9.89924 -9.89807 -9.89477 -9.89402 -9.89175 -9.89135 -9.88862 -0.85280 -0.77764 -0.72887 -0.69031 -0.66370 -0.64871 -0.61146 -0.56362 -0.53601 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.15903 0.83133 0.80809 0.72537 0.93572 0.96231 1.23269 0.10006 0.16610 0.50304 1.17437 0.81384 0.75682 0.43862 0.92429 0.91267 0.76341 -0.11022 -0.30119 0.20216 1.17433 0.81389 0.75318 0.43830 0.92033 0.90580 0.78940 -0.06528 -0.32605 0.21092 1.17443 0.81408 0.76714 0.31126 0.85147 0.92910 0.78233 -0.07962 -0.21881 0.19048 1.17426 0.81406 0.73744 0.57308 0.90432 0.91318 0.83086 0.19878 0.20627 0.28657 1.17439 0.81398 0.75138 0.56498 0.92164 0.93521 0.75328 0.10236 0.16381 0.25168 1.17433 0.81409 0.74595 0.54649 0.93815 0.89646 0.79628 0.10382 0.09132 0.27918 1.17437 0.81404 0.75112 0.54417 0.91643 0.92867 0.77073 0.07859 0.18815 0.26218 1.17439 0.81403 0.75323 0.54442 0.91625 0.93678 0.75697 0.06523 0.19820 0.25617 1.17442 0.81415 0.75432 0.52798 0.93280 0.91595 0.75349 0.08765 0.03040 0.25147 1.17439 0.81418 0.75148 0.52809 0.93464 0.90635 0.76930 0.13158 -0.01055 0.25794 1.17425 0.81445 0.73207 0.69460 0.82905 0.90642 0.95111 0.13216 0.18299 0.21853 0.51527 0.26392 0.51623 0.25373 0.51730 0.24716 0.51674 0.25222 0.51670 0.24839 0.51677 0.26181 0.51654 0.26019 0.49896 0.20514 0.51101 0.25963 0.51102 0.25960 0.51254 0.26659 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 N C C C C C C C C C C C H H H H H H H H H H H -0.423731 0.425228 0.385189 0.478150 -0.638807 -0.432704 -0.386067 -0.428455 -0.415661 -0.242639 -0.257414 -0.635615 0.220809 0.230046 0.235534 0.231044 0.234914 0.221419 0.223268 0.295891 0.229359 0.229374 0.220870 0.00000 -1.13838230e+00 -2.29412123e-01 -2.14046078e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8935 -0.5831 -0.0544 2.9522 -53.8805 -60.9742 -77.8491 2.7603 0.6502 -0.4536 10.3540 3.2604 -13.6145 2.7603 0.6502 -0.4536 -27.8689 -2.7973 10.6393 -0.4271 -9.5903 2.0895 0.1224 1.6828 2.9992 -0.4100 -2184.5127 -525.1036 -96.9768 41.6920 -18.4843 24.5159 5.2442 -34.1756 9.2500 -463.6223 -485.0606 -129.7677 0.9208 -9.3411 -2.2200 0 -479.8751727 7.032E-9 1.56E-5 7.6979757,2.4240523,-10.122028,2.0521881,0.4834068,-0.3372471 C01 [X(C11H11N1)] -1.1383823 -0.2294121 -0.0214046 @ -0.000038954 0.000003049 0.000002344 -0.000016942 -0.000004659 0.000004662 -0.000027615 0.000015943 -0.000000207 0.000008276 0.000061059 -0.000014590 0.000028448 -0.000008684 0.000001819 0.000047615 0.000000160 0.000006304 -0.000030733 -0.000055739 -0.000001515 0.000002699 -0.000002520 -0.000008971 0.000007621 0.000001782 -0.000011274 0.000001003 -0.000002393 -0.000011455 -0.000003139 0.000004717 0.000008975 0.000028336 -0.000023972 0.000006408 -0.000004454 0.000001973 0.000005084 -0.000006022 0.000000779 0.000006543 0.000012291 0.000006971 0.000011944 0.000001811 0.000001837 -0.000004217 0.000000759 -0.000000750 0.000003569 -0.000000884 0.000002118 -0.000002558 -0.000001459 0.000001741 -0.000002254 0.000002017 -0.000002620 -0.000007735 -0.000002773 -0.000001118 0.000005879 -0.000004375 -0.000002496 0.000003281 -0.000003525 0.000002824 -0.000002037 146.12439999999998 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s2;s3;s8;s9s10;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000137505 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s2;s3;s8;s9s10;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6751.inp" -scrdir="/scratch/" chk=000137505-Freq.chk nprocshared=8 mem=21GB #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 000137505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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| 0.000060 0.000016 0.002658 0.000579 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.774885e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.8583043179 142 332 142 42 42 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 23 23 23 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 0 146.12439999999998 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s2;s3;s8;s9s10;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752112 0.000000 4.275623 1.451870 0.000000 1.396635 2.475876 2.879014 0.000000 2.441111 1.426239 2.486516 1.412153 0.000000 3.736657 2.473994 1.432603 2.463420 2.829853 0.000000 2.466685 2.849764 2.467705 1.443109 2.456455 1.393421 0.000000 4.948487 1.438320 2.481481 3.800616 2.507376 3.780413 4.287663 0.000000 5.708139 2.491340 1.432710 4.311505 3.790565 2.511161 3.786229 2.838849 0.000000 6.194110 2.466192 2.845425 4.942045 3.779218 4.277551 5.126530 1.396388 2.448994 0.000000 6.521537 2.864960 2.461952 5.155555 4.290977 3.783782 4.929641 2.457933 1.397443 1.433031 0.000000 1.460256 5.002588 5.235693 2.527072 3.809235 4.349143 2.955805 6.295244 6.642672 7.468748 7.625122 0.000000 2.681244 2.179900 3.477068 2.176857 1.098470 3.928316 3.456679 2.733618 4.668061 4.123854 4.927912 4.141127 0.000000 4.621056 3.467450 2.183899 3.456352 3.926954 1.097106 2.157208 4.660816 2.740193 4.918544 4.131270 4.990072 5.025419 0.000000 2.707915 3.944207 3.454653 2.201289 3.447877 2.156995 1.094443 5.382060 4.666101 6.193114 5.898906 2.607555 4.362404 2.477620 0.000000 5.070908 2.190209 3.474394 4.145962 2.738723 4.659851 4.928929 1.097059 3.935904 2.166701 3.454025 6.500605 2.505228 5.617212 6.008286 0.000000 6.322460 3.479978 2.184112 4.946373 4.667083 2.740325 4.128773 3.936048 1.097209 3.448829 2.169137 7.078780 5.622685 2.510896 4.822569 5.033105 0.000000 7.107768 3.459154 3.941536 5.918116 4.667644 5.373716 6.197744 2.163492 3.435977 1.096165 2.190516 8.433833 4.827890 5.997602 7.272176 2.495786 4.347779 0.000000 7.601835 3.960324 3.457136 6.227148 5.386403 4.676555 5.908242 3.443507 2.169005 2.193373 1.095453 8.673130 6.004974 4.842175 6.826745 4.350141 2.506670 2.514829 0.000000 1.017894 4.026291 4.833810 2.072822 2.605288 4.532895 3.371044 5.010558 6.242998 6.349588 6.884396 2.138402 2.404763 5.492774 3.717692 4.909239 6.971211 7.161368 7.979171 0.000000 2.141287 5.270174 5.322183 2.888838 4.211940 4.308249 2.979135 6.607345 6.675022 7.700587 7.735988 1.109388 4.665971 4.812070 2.436300 6.904744 7.010577 8.696982 8.749122 2.885423 0.000000 2.141030 5.269032 5.321124 2.887838 4.210926 4.307199 2.977936 6.606115 6.674017 7.699366 7.734901 1.109348 4.665184 4.811099 2.434992 6.903508 7.009712 8.695719 8.748040 2.885727 1.793927 0.000000 2.097513 5.840575 6.227855 3.409385 4.535874 5.422381 4.032463 7.042439 7.650761 8.290070 8.563694 1.102699 4.637104 6.090698 3.704583 7.107213 8.137969 9.203508 9.630340 2.305631 1.786168 1.786146 0.000000 C11H11N 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 0 146.12439999999998 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s2;s3;s8;s9s10;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7150391 0.5516204 0.4598247 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= 4465 NPrTT= 22863 LenC2= 4204 LenP2D= 14862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.01D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.693776954133 -479.761216202539 -0.067439248407 -479.858558465759 -0.097342263220 -479.863003183766 -0.004444718007 -479.874776455530 -0.011773271764 -479.875036014415 -0.000259558886 -479.875047391071 -0.000011376656 -479.875061849859 -0.000014458787 -479.875177849724 -0.000115999866 -479.875177840795 0.000000008929 -479.875178030583 -0.000000189788 -479.875178048375 -0.000000017792 -479.875178061901 -0.000000013526 -479.875178062128 -0.000000000227 -479.875178062154 -0.000000000026 -479.875178062162 -0.000000000008 -479.875178062 16 4.773228424506e+02 -2.362106590222e+03 7.810502653910e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 2818572288 MDV= 2766944196 LenX= 2766944196 LenY= 2766923591 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.83D-15 1.39D-09 XBig12= 6.88D+02 1.71D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.83D-15 1.39D-09 XBig12= 1.21D+02 2.53D+00. 69 vectors produced by pass 2 Test12= 5.83D-15 1.39D-09 XBig12= 7.64D-01 1.05D-01. 69 vectors produced by pass 3 Test12= 5.83D-15 1.39D-09 XBig12= 2.40D-04 2.08D-03. 44 vectors produced by pass 4 Test12= 5.83D-15 1.39D-09 XBig12= 2.06D-08 1.96D-05. 7 vectors produced by pass 5 Test12= 5.83D-15 1.39D-09 XBig12= 1.28D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.39D-09 XBig12= 1.31D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.276 -2.627 126.224 0.002 -0.002 54.765 455.307 -8.149 276.760 -0.003 -0.009 80.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.500S 2017-07-11T23:03:12.000+02:00 -14.01256 -9.94385 -9.93210 -9.90564 -9.89998 -9.89924 -9.89807 -9.89477 -9.89403 -9.89175 -9.89135 -9.88862 -0.85281 -0.77765 -0.72887 -0.69031 -0.66370 -0.64871 -0.61146 -0.56362 -0.53601 -0.52706 -0.47784 -0.45582 -0.44812 -0.41730 -0.39625 -0.39412 -0.38785 -0.36500 -0.35914 -0.35590 -0.35072 -0.33791 -0.31912 -0.29483 -0.29302 -0.27926 -0.25077 -0.23090 -0.19431 -0.15733 -0.05652 -0.02042 0.00248 0.05567 0.06666 0.08907 0.10703 0.11672 0.12078 0.12975 0.14228 0.14237 0.14808 0.15643 0.17341 0.17491 0.18431 0.20247 0.22782 0.23358 0.23524 0.23933 0.24607 0.26551 0.27539 0.27789 0.30144 0.31283 0.31362 0.31697 0.33375 0.35754 0.35901 0.36556 0.37156 0.37368 0.38149 0.38741 0.39440 0.40994 0.41530 0.41904 0.42452 0.43168 0.43549 0.44700 0.44924 0.45626 0.49248 0.49728 0.50951 0.55148 0.55861 0.57990 0.60096 0.61168 0.61842 0.63772 0.66725 0.68675 0.72564 0.75971 0.76670 0.78814 0.83122 0.84137 0.88476 0.91121 0.92947 0.97568 0.98530 0.99457 1.01692 1.04322 1.04770 1.06330 1.07588 1.10373 1.13136 1.16198 1.18596 1.23315 1.29122 1.30443 1.35726 1.43556 1.47349 1.50466 22.26901 22.48257 22.53935 22.57429 22.58107 22.59707 22.68998 22.70573 22.75532 22.77341 22.80063 31.52932 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 N C C C C C C C C C C C H H H H H H H H H H H -0.423727 0.425221 0.385181 0.478138 -0.638804 -0.432702 -0.386069 -0.428457 -0.415664 -0.242641 -0.257408 -0.635614 0.220813 0.230050 0.235535 0.231048 0.234917 0.221421 0.223267 0.295892 0.229357 0.229375 0.220871 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.127835 0.425221 0.385181 0.478138 -0.417991 -0.202652 -0.150535 -0.197409 -0.180746 -0.021220 -0.034140 0.043988 0.00000 -1.13925880e+00 -2.25974110e-01 -1.78238272e-04 2.20275599e+02 -2.62658745e+00 1.26223600e+02 1.81896580e-03 -2.35497921e-03 5.47645301e+01 -11.0483 -5.2269 -0.0009 -0.0006 -0.0003 12.4113 72.3713 127.6837 168.3444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.3636 127.6795 168.3379 186.2653 189.9345 291.4510 327.2062 369.2614 389.3147 406.2644 470.7814 511.5450 539.3088 552.1170 615.6919 654.2455 711.3725 752.3048 758.0363 776.9503 815.3490 845.4217 876.7579 889.9532 936.2561 946.2082 966.0851 981.8901 1020.7221 1067.8558 1122.6207 1124.3518 1151.2492 1169.6127 1176.0862 1212.4698 1244.5092 1276.1642 1330.4180 1345.7748 1398.0543 1417.1175 1437.3324 1447.6993 1466.4609 1467.0274 1494.4287 1511.1225 1528.7563 1579.0932 1613.1288 1646.4892 2942.1527 3003.9039 3090.7490 3105.5388 3113.3369 3118.0656 3121.0159 3137.2278 3157.9544 3159.4517 3591.2582 3.3262 2.3841 1.4731 3.2999 2.5622 3.3562 3.9395 1.2187 4.8364 3.0218 2.4202 6.7045 3.3885 4.1200 6.4832 2.5252 4.7324 1.3565 4.9471 2.2215 1.3794 1.5613 4.8797 1.9103 4.2049 1.3510 1.4056 1.3367 2.2830 2.0404 1.6889 1.2738 1.5589 1.0906 1.3391 1.6442 1.6536 1.7082 2.0174 2.2232 2.2327 4.3531 3.4855 1.3647 1.8964 1.0415 1.4748 1.5727 3.0808 6.1829 5.6451 6.6123 1.0378 1.1012 1.0954 1.0906 1.0854 1.0890 1.0880 1.0945 1.0993 1.0953 1.0773 0.0103 0.0229 0.0246 0.0675 0.0545 0.1680 0.2485 0.0979 0.4319 0.2939 0.3160 1.0337 0.5807 0.7400 1.4480 0.6368 1.4110 0.4523 1.6749 0.7901 0.5403 0.6575 2.2101 0.8914 2.1717 0.7126 0.7729 0.7593 1.4015 1.3708 1.2541 0.9488 1.2173 0.8790 1.0913 1.4241 1.5089 1.6391 2.1038 2.3723 2.5711 5.1507 4.2426 1.6852 2.4029 1.3206 1.9406 2.1159 4.2422 9.0836 8.6548 10.5614 5.2927 5.8544 6.1652 6.1973 6.1987 6.2381 6.2441 6.3470 6.4589 6.4416 8.1858 5.3737 1.0826 0.8493 1.0248 0.4096 1.5531 1.4675 104.4618 0.3325 6.7681 25.3404 0.0363 1.2956 4.2128 5.0635 0.0246 4.7881 41.1439 0.0699 0.8820 33.1915 77.6727 0.5984 15.2824 1.2487 2.7055 5.7191 0.0410 8.5216 8.9518 8.2145 1.7362 3.1743 0.3533 18.9078 15.9975 14.4360 4.6598 68.7706 45.0203 8.5088 8.1935 22.7372 2.4863 0.8027 12.0411 3.7475 183.2531 40.9731 4.8317 61.7598 273.9911 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