Gaussian 09 GINC-KIMIK2075 CBGUSER 000200981 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s2;s4s5;s3;s3;s4;s7;s8;s10s11;s1;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30737.inp" -scrdir="/scratch/" chk=000200981.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200981 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 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 2 4 13 3 5 7 8 6 9 6 14 15 10 16 11 17 18 19 20 12 21 12 22 23 1.4107 1.4035 1.0006 1.4601 1.3976 1.4064 1.4057 1.3966 1.4779 1.4244 1.071 1.0699 1.3962 1.0893 1.3971 1.0875 1.0998 1.1013 1.0998 1.399 1.089 1.3983 1.0888 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 7 1 1 6 2 2 6 4 4 5 3 3 10 3 3 11 4 4 4 18 18 19 7 7 12 8 8 12 10 10 11 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 9 9 9 10 10 10 11 11 11 12 12 12 4 13 13 3 5 5 7 8 8 6 9 9 6 14 14 5 15 15 10 16 16 11 17 17 18 19 20 19 20 20 12 21 21 12 22 22 11 23 23 108.7004 125.1365 126.1258 122.5342 107.5043 129.9614 119.4472 121.0246 119.5266 107.842 121.7488 130.4091 108.04 126.2781 125.6777 107.9115 126.4722 125.6163 120.07 119.698 120.2317 120.0277 120.1839 119.7773 112.0705 110.9108 112.0669 106.8135 107.8668 106.8181 120.2559 119.8143 119.9298 120.2891 119.7934 119.9168 119.8296 120.0709 120.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 13 2 2 13 13 1 1 5 5 1 1 3 3 2 2 8 8 2 2 7 7 1 1 9 9 1 1 1 6 6 6 2 2 14 14 3 3 16 16 3 3 17 17 7 7 21 21 8 8 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 2 2 2 2 4 4 4 4 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 5 3 5 6 9 6 9 7 8 7 8 6 14 6 14 10 16 10 16 11 17 11 17 5 15 5 15 18 19 20 18 19 20 4 15 4 15 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 179.7748 -0.282 1.889 -178.1678 0.4258 -179.5998 178.2853 -1.7404 -140.1274 40.3349 39.9433 -139.5945 0.032 -179.2543 179.9695 0.6833 -179.7583 0.4543 -0.2136 179.9991 179.9073 1.1284 0.3699 -178.409 -0.4018 179.5147 179.6268 -0.4566 60.7629 -179.9587 -60.6768 -119.2692 0.0093 119.2911 0.2298 -179.6877 179.5214 -0.396 -0.1091 179.976 179.6771 -0.2378 -0.2049 -179.8949 178.579 -1.111 0.2762 -179.899 -179.809 0.0158 -0.1189 -179.9436 179.5708 -0.2539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4198 LenP2D= 14731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.86D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.01056 0.01338 0.01544 0.01717 0.01785 0.01809 0.01897 0.01955 0.02024 0.02058 0.02085 0.02101 0.02108 0.02115 0.02123 0.02147 0.04520 0.07156 0.07478 0.14643 0.15753 0.15933 0.15990 0.15998 0.15999 0.16000 0.16001 0.16012 0.16052 0.16213 0.21977 0.22006 0.22876 0.23334 0.24894 0.24975 0.25452 0.27415 0.33550 0.33702 0.33795 0.34654 0.34925 0.34940 0.34979 0.35088 0.35276 0.37151 0.37401 0.37755 0.39231 0.41076 0.41531 0.41817 0.44067 0.44893 0.45084 0.45520 0.45872 0.46961 0.48891 0.49605 RFO step: Lambda=-1.63219027D-06. 1 2 3 0.00162433 0.00000206 0.00000000 0.00000217 0.00000104 0.00000104 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 2.65838 2.64051 1.92432 2.77123 2.66445 2.69411 2.69548 2.65665 2.83963 2.70953 2.05755 2.05777 2.66162 2.06993 2.66594 2.07384 2.09342 2.08259 2.09289 2.67565 2.07108 2.67207 2.07120 2.06972 1.93384 2.17246 2.17337 2.14390 1.85420 2.28503 2.09862 2.12902 2.05554 1.86366 2.13246 2.28704 1.88765 2.18942 2.20538 1.88537 2.18396 2.21383 2.11290 2.08102 2.08913 2.11327 2.09852 2.07086 1.95927 1.91535 1.95903 1.87398 1.87708 1.87519 2.10370 2.08682 2.09262 2.10194 2.08746 2.09373 2.07894 2.10244 2.10180 -3.13703 -0.00541 0.09120 -3.06036 0.00875 -3.12709 3.06365 -0.07219 -2.85186 0.28885 0.30241 -2.84007 -0.00006 -3.10253 3.13044 0.02797 -3.14021 0.01881 0.00223 -3.12193 -3.13304 0.04444 0.00769 -3.09802 -0.00853 3.12621 3.12662 -0.02184 1.05829 3.14074 -1.05863 -2.07600 0.00644 2.09026 0.00538 -3.12920 3.10740 -0.02719 -0.01033 3.14126 3.11376 -0.01784 -0.00961 -3.13979 3.09665 -0.03353 0.00842 -3.13485 3.13999 -0.00328 0.00145 -3.13847 3.13159 -0.00832 -0.00028 -0.00001 0.00017 -0.00004 -0.00032 -0.00002 -0.00015 -0.00017 0.00007 0.00034 0.00012 0.00014 0.00003 0.00006 0.00008 0.00013 0.00007 0.00009 0.00010 0.00011 0.00005 0.00006 0.00004 0.00006 0.00019 -0.00010 -0.00008 -0.00019 0.00004 0.00015 0.00008 -0.00020 0.00012 -0.00016 0.00001 0.00015 -0.00008 0.00009 -0.00001 0.00002 0.00003 -0.00005 -0.00006 0.00002 0.00004 -0.00002 -0.00005 0.00006 0.00006 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00008 -0.00012 0.00001 0.00000 0.00008 0.00007 -0.00005 -0.00002 0.00001 0.00003 0.00008 0.00001 0.00002 -0.00004 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00005 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00004 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00005 -0.00003 0.00012 -0.00011 -0.00002 0.00002 -0.00007 0.00007 0.00011 -0.00002 -0.00003 0.00005 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00012 -0.00021 0.00001 0.00000 -0.00008 0.00007 0.00004 -0.00011 0.00006 -0.00013 0.00010 0.00003 0.00002 -0.00011 0.00013 0.00007 -0.00005 -0.00002 -0.00003 -0.00007 0.00011 -0.00005 -0.00014 0.00018 -0.00002 0.00007 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00005 -0.00003 0.00005 -0.00002 -0.00003 -0.00056 -0.00139 0.00015 -0.00069 0.00053 0.00079 -0.00018 0.00007 0.00229 0.00241 0.00335 0.00347 0.00168 0.00077 0.00075 -0.00016 0.00005 0.00008 -0.00006 -0.00003 -0.00003 0.00016 0.00009 0.00027 0.00053 0.00000 0.00025 -0.00029 -0.00025 -0.00027 -0.00024 0.00008 0.00006 0.00009 -0.00140 -0.00085 -0.00047 0.00008 -0.00002 -0.00003 -0.00004 -0.00006 -0.00004 -0.00005 -0.00023 -0.00023 0.00006 0.00001 0.00008 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00046 0.00000 0.00021 -0.00011 -0.00063 -0.00003 -0.00044 -0.00034 -0.00006 0.00064 0.00021 0.00024 0.00000 0.00010 0.00014 0.00026 0.00020 0.00025 0.00024 0.00022 0.00009 0.00005 0.00007 0.00011 0.00046 0.00020 -0.00018 -0.00031 0.00001 0.00030 0.00014 -0.00046 0.00032 -0.00045 -0.00005 0.00051 -0.00017 0.00076 -0.00053 0.00016 0.00034 -0.00050 -0.00020 0.00028 -0.00009 -0.00004 0.00008 -0.00002 0.00052 0.00007 0.00002 -0.00018 -0.00027 -0.00020 -0.00001 -0.00013 0.00013 -0.00010 -0.00017 0.00027 0.00003 -0.00005 0.00002 0.00066 0.00041 -0.00525 -0.00550 -0.00058 -0.00198 0.00535 0.00396 -0.00396 -0.00310 -0.00364 -0.00277 -0.00007 -0.00149 -0.00036 -0.00178 0.00057 0.00133 -0.00026 0.00050 -0.00086 -0.00171 -0.00002 -0.00087 0.00052 0.00044 0.00209 0.00200 0.00144 0.00159 0.00140 -0.00033 -0.00018 -0.00037 -0.00028 -0.00020 0.00120 0.00128 0.00063 0.00130 -0.00014 0.00053 -0.00006 0.00088 0.00078 0.00171 -0.00069 -0.00049 -0.00137 -0.00116 0.00041 0.00021 -0.00053 -0.00073 -0.00043 0.00006 0.00018 0.00000 -0.00074 -0.00006 -0.00042 -0.00041 0.00001 0.00075 0.00019 0.00021 0.00005 0.00009 0.00017 0.00023 0.00018 0.00024 0.00023 0.00020 0.00009 0.00005 0.00007 0.00011 0.00059 0.00000 -0.00017 -0.00032 -0.00007 0.00038 0.00018 -0.00057 0.00039 -0.00058 0.00005 0.00054 -0.00015 0.00065 -0.00041 0.00023 0.00028 -0.00052 -0.00023 0.00020 0.00002 -0.00008 -0.00006 0.00016 0.00050 0.00015 0.00006 -0.00023 -0.00029 -0.00024 -0.00003 -0.00009 0.00011 -0.00012 -0.00012 0.00023 0.00008 -0.00007 -0.00001 0.00010 -0.00099 -0.00510 -0.00619 -0.00005 -0.00119 0.00517 0.00403 -0.00167 -0.00069 -0.00029 0.00069 0.00161 -0.00073 0.00040 -0.00195 0.00062 0.00141 -0.00032 0.00046 -0.00089 -0.00156 0.00007 -0.00060 0.00106 0.00043 0.00233 0.00171 0.00119 0.00132 0.00116 -0.00025 -0.00012 -0.00028 -0.00168 -0.00104 0.00072 0.00135 0.00061 0.00126 -0.00018 0.00047 -0.00010 0.00083 0.00055 0.00148 -0.00063 -0.00048 -0.00128 -0.00113 0.00038 0.00022 -0.00056 -0.00071 2.65795 2.64056 1.92450 2.77124 2.66371 2.69405 2.69506 2.65623 2.83964 2.71029 2.05774 2.05798 2.66167 2.07002 2.66611 2.07408 2.09360 2.08283 2.09312 2.67585 2.07116 2.67212 2.07127 2.06983 1.93443 2.17245 2.17320 2.14358 1.85413 2.28541 2.09881 2.12845 2.05593 1.86308 2.13251 2.28758 1.88750 2.19007 2.20497 1.88560 2.18424 2.21332 2.11267 2.08123 2.08915 2.11319 2.09846 2.07102 1.95977 1.91549 1.95910 1.87375 1.87680 1.87495 2.10367 2.08673 2.09273 2.10182 2.08734 2.09396 2.07902 2.10237 2.10179 -3.13693 -0.00639 0.08610 -3.06655 0.00871 -3.12828 3.06882 -0.06816 -2.85353 0.28816 0.30212 -2.83938 0.00155 -3.10326 3.13084 0.02603 -3.13959 0.02022 0.00191 -3.12147 -3.13393 0.04288 0.00776 -3.09862 -0.00747 3.12664 3.12895 -0.02013 1.05949 -3.14112 -1.05747 -2.07625 0.00632 2.08998 0.00370 -3.13025 3.10812 -0.02583 -0.00972 -3.14067 3.11358 -0.01737 -0.00971 -3.13897 3.09720 -0.03205 0.00779 -3.13532 3.13870 -0.00441 0.00182 -3.13825 3.13103 -0.00904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000084 0.007303 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400753e-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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 2 4 13 3 5 7 8 6 9 6 14 15 10 16 11 17 18 19 20 12 21 12 22 23 1.4068 1.3973 1.0183 1.4665 1.41 1.4257 1.4264 1.4058 1.5027 1.4338 1.0888 1.0889 1.4085 1.0954 1.4108 1.0974 1.1078 1.1021 1.1075 1.4159 1.096 1.414 1.096 1.0952 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 7 1 1 6 2 2 6 4 4 5 3 3 10 3 3 11 4 4 4 18 18 19 7 7 12 8 8 12 10 10 11 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 9 9 9 10 10 10 11 11 11 12 12 12 4 13 13 3 5 5 7 8 8 6 9 9 6 14 14 5 15 15 10 16 16 11 17 17 18 19 20 19 20 20 12 21 21 12 22 22 11 23 23 110.801 124.4727 124.525 122.8363 106.2381 130.9226 120.2422 121.9839 117.7739 106.78 122.181 131.0379 108.1545 125.4445 126.3589 108.0238 125.1315 126.8433 121.0602 119.2339 119.6984 121.0814 120.2361 118.6514 112.258 109.7413 112.2444 107.3712 107.5489 107.4406 120.5332 119.5658 119.8985 120.4324 119.6028 119.9616 119.1147 120.4612 120.424 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-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 4 4 13 13 2 2 13 13 1 1 5 5 1 1 3 3 2 2 8 8 2 2 7 7 1 1 9 9 1 1 1 6 6 6 2 2 14 14 3 3 16 16 3 3 17 17 7 7 21 21 8 8 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 2 2 2 2 4 4 4 4 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 5 3 5 6 9 6 9 7 8 7 8 6 14 6 14 10 16 10 16 11 17 11 17 5 15 5 15 18 19 20 18 19 20 4 15 4 15 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 -179.7385 -0.3099 5.2256 -175.3458 0.5016 -179.169 175.5343 -4.1363 -163.3996 16.5497 17.3265 -162.7241 -0.0033 -177.7618 179.3612 1.6027 -179.9207 1.0777 0.1279 -178.8737 -179.5102 2.546 0.4404 -177.5034 -0.4885 179.1185 179.1419 -1.2511 60.6358 -180.0489 -60.6551 -118.9461 0.3692 119.7631 0.3082 -179.2901 178.0407 -1.5577 -0.5919 -180.0193 178.4052 -1.0222 -0.5505 -179.8969 177.4252 -1.9213 0.4825 -179.6135 179.908 -0.188 0.0829 -179.8211 179.427 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s2;s4s5;s3;s3;s4;s7;s8;s10s11;s1;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410679 0.000000 2.517453 1.460144 0.000000 1.403467 2.286763 3.681909 0.000000 2.264803 1.397607 2.589730 2.281039 0.000000 2.263042 2.283702 3.718555 1.396610 1.424421 0.000000 3.690489 2.475734 1.406434 4.699366 3.151749 4.458883 0.000000 3.056906 2.494790 1.405745 4.377524 3.750294 4.703588 2.429589 0.000000 2.517284 3.695700 5.006786 1.477890 3.735381 2.609725 6.081430 5.506348 0.000000 4.875220 3.758120 2.428011 6.002259 4.516879 5.835743 1.396197 2.798843 7.341999 0.000000 4.416764 3.771012 2.427646 5.754956 4.952438 6.024816 2.798039 1.397064 6.875046 2.420450 0.000000 5.171430 4.265854 2.805807 6.448659 5.266266 6.504348 2.423806 2.424395 7.687124 1.398976 1.398324 0.000000 1.000628 2.148501 2.802589 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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 1.15916 0.83111 0.82884 0.74392 0.98291 1.01486 1.12042 0.14709 0.22069 0.42493 1.17429 0.81405 0.75497 0.33116 0.89150 0.84598 0.86305 -0.12155 -0.02496 0.20228 1.17432 0.81385 0.75628 0.42366 0.91517 0.91613 0.79441 -0.10356 -0.17971 0.14899 1.17435 0.81424 0.75905 0.27842 0.81439 0.90465 0.85394 -0.13580 -0.00321 0.18510 1.17429 0.81418 0.74687 0.51062 0.89943 0.91960 0.83247 0.05155 0.19852 0.25856 1.17430 0.81422 0.74703 0.50334 0.92248 0.89610 0.83243 0.15253 0.11509 0.26220 1.17436 0.81399 0.75259 0.54677 0.92679 0.91758 0.78418 0.07508 0.19577 0.22504 1.17434 0.81400 0.74997 0.53597 0.92920 0.91037 0.79430 0.12060 0.16703 0.23744 1.17414 0.81435 0.72243 0.70822 0.90499 0.92281 0.92902 0.19772 0.22905 0.21614 1.17439 0.81411 0.75575 0.50818 0.92981 0.91478 0.77614 0.03502 0.09425 0.22965 1.17439 0.81412 0.75559 0.50944 0.92442 0.91886 0.77746 0.00391 0.13326 0.22127 1.17438 0.81416 0.75483 0.51176 0.94105 0.89961 0.78307 0.15287 0.00654 0.20934 0.50268 0.19125 0.52226 0.21729 0.52283 0.22068 0.51838 0.23132 0.52098 0.23946 0.51100 0.25773 0.50929 0.24148 0.51099 0.25835 0.51958 0.25186 0.51997 0.25256 0.51969 0.24859 0.4539 -1.6627 -0.6867 1.8553 -61.7431 -62.2206 -75.2547 -3.1061 -0.5964 0.1236 4.6630 4.1855 -8.8486 -3.1061 -0.5964 0.1236 -10.2642 3.3458 -3.1970 -3.9217 -3.3690 -4.9040 -0.1644 0.2427 2.0233 11.5113 -2521.5671 -479.6746 -156.3492 23.1907 16.7703 16.0880 -2.2513 -6.2287 3.6482 -513.2153 -525.2708 -108.9213 -7.3221 5.4304 -2.0930 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:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s2;s4s5;s3;s3;s4;s7;s8;s10s11;s1;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.406756 0.000000 2.523244 1.466474 0.000000 1.397297 2.308138 3.704509 0.000000 2.253053 1.409966 2.616748 2.297740 0.000000 2.250119 2.302968 3.747064 1.405837 1.433824 0.000000 3.793533 2.507794 1.425659 4.798590 3.131613 4.496054 0.000000 3.004716 2.530031 1.426388 4.372822 3.867176 4.780475 2.441779 0.000000 2.539094 3.737160 5.043396 1.502667 3.778543 2.647329 6.226857 5.470988 0.000000 4.977194 3.804651 2.467448 6.102928 4.533518 5.891179 1.408470 2.817567 7.482454 0.000000 4.407783 3.821784 2.470326 5.776377 5.072169 6.113508 2.819550 1.410754 6.868185 2.439754 0.000000 5.236516 4.329740 2.863378 6.525398 5.352673 6.592199 2.452518 2.451618 7.770171 1.415894 1.413997 0.000000 1.018305 2.153496 2.807457 2.145287 3.233371 3.230003 4.183958 2.798606 2.809299 5.179314 4.142996 5.174174 0.000000 3.306562 2.225772 3.010233 3.349739 1.088810 2.256635 3.030430 4.382729 4.799440 4.377868 5.405495 5.414608 4.254497 0.000000 3.301322 3.357151 4.770942 2.219011 2.261426 1.088926 5.385169 5.852845 3.028885 6.790827 7.169928 7.583877 4.246982 2.732376 0.000000 4.094080 2.717147 2.181198 4.832855 2.822380 4.231465 1.095360 3.436676 6.313825 2.170782 3.914727 3.441504 4.685273 2.397498 4.966736 0.000000 2.713210 2.772019 2.194414 4.073113 4.152417 4.771347 3.444869 1.097430 4.935919 3.914188 2.163156 3.434983 2.211373 4.865756 5.848662 4.356632 0.000000 2.893213 4.158394 5.344657 2.178591 4.371172 3.365048 6.532450 5.666334 1.107790 7.727570 7.010899 7.945589 2.903801 5.407872 3.788813 6.668099 5.100157 0.000000 3.433332 4.445002 5.845452 2.142725 4.152519 2.798031 6.919190 6.421415 1.102060 8.239887 7.828659 8.649728 3.856467 5.054576 2.758189 6.858099 5.956120 1.780655 0.000000 2.892990 4.166287 5.350410 2.178209 4.380588 3.368692 6.637690 5.555834 1.107510 7.817502 6.925872 7.953808 2.940755 5.408518 3.786437 6.850445 4.856658 1.787076 1.781221 0.000000 5.928574 4.676507 3.454948 6.966246 5.192892 6.598463 2.169853 3.913517 8.387411 1.095967 3.435061 2.180117 6.202801 4.835495 7.411940 2.491983 5.010111 8.641896 9.081735 8.781391 0.000000 5.062139 4.700262 3.457906 6.450410 6.013411 6.947788 3.915553 2.172358 7.391912 3.435833 1.096032 2.179142 4.612193 6.423467 8.020865 5.010748 2.478600 7.475637 8.407994 7.326504 4.345158 0.000000 6.309573 5.424973 3.958627 7.612814 6.428540 7.684032 3.445569 3.445103 8.836102 2.185557 2.183448 1.095250 6.191464 6.434338 8.668534 4.345899 4.336989 8.982666 9.731509 8.991744 2.517447 2.516023 0.000000 2.7829901 0.4969676 0.4257291 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 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= 4194 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.48D-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 -479.647372793181 -479.718089748426 -0.070716955245 -479.833262646140 -0.115172897713 -479.622156399123 0.211106247017 -479.843508760034 -0.221352360911 -479.866568379410 -0.023059619376 -479.866652448461 -0.000084069051 -479.866654804942 -0.000002356481 -479.866670564364 -0.000015759423 -479.866670434160 0.000000130205 -479.866670783591 -0.000000349432 -479.866670829678 -0.000000046087 -479.866670830963 -0.000000001285 -479.866670831065 -0.000000000101 -479.866670831087 -0.000000000023 -479.866670831084 0.000000000003 -479.866670831 16 4.778166238077e+02 -2.356880363590e+03 7.780475519141e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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. 1.78580753e-01 -6.54137339e-01 -2.70162188e-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 0.006915600 0.027517874 0.013574827 -0.000660511 -0.005116778 -0.002328494 0.014002420 0.002204844 0.000487370 -0.005027170 -0.001441720 0.000502426 0.001219875 -0.004231205 -0.005154600 -0.005778154 -0.005806839 -0.002403781 -0.001192340 0.007374886 -0.000360268 -0.000135804 -0.006521950 -0.000831506 0.011344684 -0.004431082 -0.001931121 -0.004569915 0.008848060 -0.002288821 -0.003150829 -0.009846534 0.002166036 -0.011471137 -0.001482885 -0.000485729 -0.003965042 -0.014430784 -0.006475160 -0.006967314 0.010145986 0.004792140 0.012286279 0.006403425 0.002515330 0.002503292 0.002697206 -0.001815086 0.003805520 -0.003986021 0.002870795 0.000654869 -0.002682188 -0.004939208 -0.000159824 0.001423895 0.000481924 0.000700611 -0.005209212 0.001994035 -0.002791450 0.003501896 -0.001731914 -0.002211674 -0.004208641 0.001607905 -0.005351986 -0.000722233 -0.000247102 0.027517874 0.006378977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.871601825440 -479.872017700527 -0.000415875087 -479.872017965575 -0.000000265048 -479.872018467377 -0.000000501802 -479.872106370777 -0.000087903399 -479.872106479216 -0.000000108440 -479.872106508921 -0.000000029705 -479.872106582821 -0.000000073900 -479.872106587876 -0.000000005054 -479.872106587943 -0.000000000068 -479.872106587981 -0.000000000038 -479.872106587974 0.000000000007 -479.872106588 12 4.773364921036e+02 -2.346011333172e+03 7.728454598784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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 -14.036666 -9.931112 -9.926163 -9.918825 -9.904393 -9.904074 -9.902524 -9.902071 -9.900225 -9.899853 -9.883793 -9.883043 -0.890988 -0.773425 -0.706479 -0.701210 -0.671324 -0.670569 -0.606079 -0.546528 -0.542776 -0.529957 -0.502883 -0.474770 -0.432407 -0.404564 -0.398221 -0.386885 -0.382405 -0.374440 -0.367934 -0.355106 -0.347304 -0.337540 -0.321547 -0.315564 -0.304246 -0.295421 -0.237285 -0.223489 -0.211378 -0.165328 -0.048911 -0.034475 0.020436 0.047459 0.053094 0.086941 0.106523 0.116067 0.125835 0.134095 0.137333 0.141020 0.143594 0.155591 0.164875 0.178952 0.181304 0.185223 0.203239 0.213472 0.220934 0.227035 0.241870 0.250041 0.256377 0.273085 0.275453 0.286517 0.309718 0.319219 0.327681 0.339322 0.347858 0.350500 0.361839 0.367101 0.375908 0.376788 0.383297 0.392150 0.398414 0.407214 0.415044 0.418904 0.432130 0.437951 0.454568 0.463717 0.472812 0.490689 0.510480 0.521163 0.561356 0.565476 0.581539 0.600082 0.624028 0.628874 0.656191 0.665643 0.682394 0.702263 0.737684 0.790878 0.833816 0.840438 0.886262 0.913564 0.929923 0.937340 0.962697 0.966209 1.001109 1.030358 1.049953 1.055141 1.075090 1.109394 1.140451 1.162992 1.183656 1.226017 1.272230 1.279058 1.310210 1.384358 1.450448 1.484605 22.297385 22.448109 22.504068 22.556971 22.583619 22.617551 22.640267 22.686276 22.713443 22.758809 22.784517 31.505605 22.044948 15.957615 15.955355 15.954568 15.955236 15.955564 15.955746 15.956376 15.956252 15.954654 15.955289 15.955570 1.819940 1.497913 1.564233 1.657091 1.532719 1.608298 1.623971 1.436693 1.541729 1.445221 1.491394 1.155221 1.315417 1.325777 1.340157 1.015846 1.297638 1.224162 1.255670 1.315645 1.100176 1.363840 1.361852 1.047575 1.457456 1.386478 1.161176 1.130661 1.347179 1.289942 1.462894 1.360589 1.646379 1.438239 1.351305 1.047365 1.166843 1.646319 1.235242 1.136877 1.027495 1.220443 1.035236 1.259997 1.318161 1.002299 1.266208 1.283331 1.257943 1.704944 1.205916 0.983117 1.241033 1.328105 1.386008 1.281117 1.377452 1.374809 1.317103 1.791729 1.405517 1.958710 1.611656 1.397597 1.516642 1.835858 1.524095 1.628656 1.670675 1.825984 1.554006 1.587060 2.022297 1.830857 1.697409 2.312803 1.824055 1.985182 2.485162 1.610752 1.956382 1.751175 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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 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 1.15916 0.83110 0.82788 0.74961 0.98280 0.99933 1.13182 0.14658 0.20144 0.44864 1.17431 0.81405 0.75555 0.33010 0.88716 0.84237 0.86416 -0.11881 -0.04724 0.22286 1.17436 0.81388 0.75486 0.45059 0.90622 0.92136 0.77637 -0.09797 -0.25141 0.19717 1.17438 0.81424 0.75891 0.29950 0.81010 0.90849 0.84095 -0.12699 -0.03143 0.21034 1.17432 0.81419 0.74552 0.52635 0.89341 0.92444 0.81633 0.04531 0.17547 0.26867 1.17433 0.81422 0.74561 0.52351 0.91607 0.89494 0.82198 0.14527 0.08742 0.27978 1.17437 0.81403 0.75037 0.56084 0.91905 0.92597 0.77005 0.05696 0.17499 0.24309 1.17436 0.81406 0.74766 0.54117 0.92143 0.91186 0.78420 0.11496 0.12035 0.26118 1.17417 0.81436 0.72140 0.71796 0.89758 0.91512 0.92598 0.19822 0.22625 0.21590 1.17442 0.81412 0.75471 0.52530 0.92390 0.92540 0.75431 0.04074 0.07393 0.24659 1.17442 0.81413 0.75465 0.52701 0.91576 0.93117 0.75600 0.00213 0.12154 0.24376 1.17441 0.81419 0.75393 0.52482 0.93444 0.90439 0.76651 0.14703 -0.01463 0.24607 0.49618 0.19687 0.51511 0.24550 0.51459 0.23969 0.51706 0.25233 0.51892 0.27951 0.50764 0.26232 0.50880 0.24239 0.50765 0.26131 0.51643 0.26049 0.51669 0.26132 0.51602 0.25619 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 -0.478367 0.275503 0.354572 0.341504 -0.384028 -0.403121 -0.389716 -0.391229 -0.806936 -0.233424 -0.240568 -0.251148 0.306952 0.239385 0.245713 0.230602 0.201569 0.230035 0.248811 0.231034 0.223073 0.221993 0.227794 0.00000 3.05666596e-01 -6.84706845e-01 -1.43498600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7769 -1.7404 -0.3647 1.9405 -61.1451 -60.9068 -77.3760 -3.7593 -0.3892 0.3953 5.3309 5.5692 -10.9000 -3.7593 -0.3892 0.3953 -6.7149 1.8429 1.7860 -4.2412 -4.4433 -1.6935 1.2090 -1.4978 2.0233 5.9517 -2563.1742 -522.1963 -106.2739 18.8411 11.7561 19.7730 -2.9935 0.6293 -0.3040 -521.6936 -541.5212 -121.0976 -2.8315 4.3198 -3.8874 0 -479.8721066 3.759E-9 1.457E-4 3.9633615,4.1405327,-8.1038942,-2.7949795,-0.2893846,0.2938726 C01 [X(C11H11N1)] 0.3056666 -0.6847068 -0.1434986 @ -0.000153957 0.000593064 -0.000105251 0.000310800 0.000076562 -0.000117684 -0.000158852 -0.000132533 -0.000128281 0.000131391 0.000099837 0.000025417 -0.000503176 -0.000298635 0.000255186 0.000131056 -0.000417013 -0.000111527 0.000029997 0.000009878 0.000105610 0.000120282 0.000157499 0.000014595 -0.000096530 0.000009448 -0.000034509 0.000008515 0.000041025 0.000050641 -0.000085570 -0.000019756 -0.000093981 0.000035203 -0.000041700 0.000015636 -0.000056924 -0.000205316 0.000168735 -0.000000787 0.000132239 -0.000000227 0.000084306 0.000120509 -0.000011498 0.000035179 0.000048342 -0.000043396 0.000117123 -0.000072521 -0.000000481 0.000030324 -0.000061887 -0.000054159 0.000077295 0.000045012 0.000010898 0.000002563 -0.000090754 0.000051135 -0.000009216 0.000045397 -0.000054729 0.000012135 -0.000040321 0.000044761 -0.000061156 0.000001623 0.000013111 146.12439999999998 AuxInfo=1/0/N:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s2;s4s5;s3;s3;s4;s7;s8;s10s11;s1;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000200981 EM64L-G09RevD.01 4-Nov-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:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s2;s4s5;s3;s3;s4;s7;s8;s10s11;s1;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31180.inp" -scrdir="/scratch/" chk=000200981-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 000200981 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| 0.000595 0.000146 0.019358 0.005750 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.200916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.9572841999 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:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s2;s4s5;s3;s3;s4;s7;s8;s10s11;s1;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.406756 0.000000 2.523244 1.466474 0.000000 1.397296 2.308138 3.704508 0.000000 2.253052 1.409966 2.616747 2.297740 0.000000 2.250119 2.302969 3.747064 1.405838 1.433824 0.000000 3.793532 2.507793 1.425659 4.798590 3.131612 4.496055 0.000000 3.004715 2.530031 1.426387 4.372822 3.867175 4.780475 2.441779 0.000000 2.539095 3.737160 5.043396 1.502667 3.778543 2.647329 6.226857 5.470988 0.000000 4.977194 3.804651 2.467448 6.102928 4.533517 5.891179 1.408470 2.817566 7.482454 0.000000 4.407783 3.821784 2.470326 5.776377 5.072168 6.113508 2.819550 1.410754 6.868185 2.439753 0.000000 5.236516 4.329740 2.863379 6.525398 5.352672 6.592200 2.452518 2.451619 7.770172 1.415894 1.413997 0.000000 1.018305 2.153496 2.807457 2.145286 3.233370 3.230003 4.183958 2.798605 2.809300 5.179313 4.142995 5.174174 0.000000 3.306562 2.225773 3.010233 3.349739 1.088811 2.256635 3.030430 4.382729 4.799440 4.377868 5.405495 5.414609 4.254497 0.000000 3.301322 3.357152 4.770942 2.219012 2.261426 1.088926 5.385170 5.852845 3.028885 6.790827 7.169928 7.583877 4.246982 2.732376 0.000000 4.094079 2.717146 2.181198 4.832855 2.822379 4.231466 1.095360 3.436676 6.313826 2.170782 3.914727 3.441505 4.685273 2.397498 4.966736 0.000000 2.713210 2.772019 2.194414 4.073112 4.152416 4.771347 3.444869 1.097430 4.935919 3.914187 2.163156 3.434983 2.211373 4.865756 5.848663 4.356631 0.000000 2.893213 4.158394 5.344656 2.178591 4.371172 3.365048 6.532450 5.666333 1.107790 7.727570 7.010898 7.945589 2.903801 5.407872 3.788813 6.668099 5.100157 0.000000 3.433332 4.445002 5.845452 2.142725 4.152519 2.798031 6.919189 6.421414 1.102060 8.239886 7.828659 8.649728 3.856468 5.054576 2.758188 6.858099 5.956120 1.780655 0.000000 2.892990 4.166287 5.350410 2.178208 4.380588 3.368693 6.637690 5.555833 1.107510 7.817502 6.925872 7.953809 2.940756 5.408518 3.786437 6.850446 4.856659 1.787076 1.781221 0.000000 5.928574 4.676507 3.454948 6.966246 5.192892 6.598463 2.169853 3.913517 8.387412 1.095967 3.435061 2.180117 6.202801 4.835496 7.411940 2.491983 5.010110 8.641895 9.081735 8.781391 0.000000 5.062140 4.700262 3.457906 6.450410 6.013411 6.947789 3.915553 2.172359 7.391913 3.435832 1.096032 2.179142 4.612193 6.423467 8.020865 5.010749 2.478600 7.475637 8.407995 7.326505 4.345158 0.000000 6.309573 5.424972 3.958627 7.612814 6.428539 7.684032 3.445569 3.445103 8.836102 2.185556 2.183449 1.095249 6.191463 6.434338 8.668533 4.345898 4.336989 8.982665 9.731509 8.991744 2.517446 2.516023 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:9,12,10,11,7,8,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s2;s4s5;s3;s3;s4;s7;s8;s10s11;s1;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7829904 0.4969676 0.4257291 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= 4194 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.48D-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 -479.665945838056 -479.730532875462 -0.064587037406 -479.839685070381 -0.109152194919 -479.631542292414 0.208142777968 -479.849129926667 -0.217587634253 -479.871961899451 -0.022831972784 -479.872032443478 -0.000070544027 -479.872034523030 -0.000002079552 -479.872097547862 -0.000063024832 -479.872097398883 0.000000148979 -479.872097728661 -0.000000329777 -479.872097764071 -0.000000035411 -479.872097768376 -0.000000004304 -479.872097768589 -0.000000000213 -479.872097768618 -0.000000000029 -479.872097768613 0.000000000006 -479.872097769 16 4.773365309332e+02 -2.346011404384e+03 7.728454914826e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 6.03D+02 2.13D+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= 8.79D+01 2.05D+00. 69 vectors produced by pass 2 Test12= 5.83D-15 1.39D-09 XBig12= 5.10D-01 9.55D-02. 69 vectors produced by pass 3 Test12= 5.83D-15 1.39D-09 XBig12= 1.65D-04 1.42D-03. 44 vectors produced by pass 4 Test12= 5.83D-15 1.39D-09 XBig12= 2.44D-08 2.01D-05. 6 vectors produced by pass 5 Test12= 5.83D-15 1.39D-09 XBig12= 3.47D-12 1.60D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 1.39D-09 XBig12= 8.55D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.496 -4.649 125.263 1.800 1.139 56.744 401.021 -17.170 265.450 6.031 3.624 85.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT747.400S Sat Nov 4 13:15:39 2017 -14.03667 -9.93111 -9.92616 -9.91882 -9.90439 -9.90407 -9.90252 -9.90207 -9.90022 -9.89985 -9.88379 -9.88304 -0.89099 -0.77342 -0.70648 -0.70121 -0.67132 -0.67057 -0.60608 -0.54653 -0.54278 -0.52996 -0.50288 -0.47477 -0.43241 -0.40456 -0.39822 -0.38688 -0.38241 -0.37444 -0.36793 -0.35511 -0.34730 -0.33754 -0.32155 -0.31556 -0.30425 -0.29542 -0.23729 -0.22349 -0.21138 -0.16533 -0.04891 -0.03447 0.02044 0.04746 0.05310 0.08694 0.10653 0.11607 0.12584 0.13410 0.13733 0.14102 0.14360 0.15559 0.16487 0.17895 0.18131 0.18522 0.20324 0.21347 0.22094 0.22703 0.24187 0.25004 0.25638 0.27309 0.27546 0.28652 0.30972 0.31922 0.32768 0.33932 0.34786 0.35050 0.36184 0.36710 0.37592 0.37679 0.38330 0.39215 0.39841 0.40722 0.41504 0.41890 0.43215 0.43795 0.45457 0.46372 0.47282 0.49069 0.51048 0.52117 0.56135 0.56548 0.58154 0.60008 0.62403 0.62887 0.65619 0.66563 0.68239 0.70226 0.73768 0.79088 0.83382 0.84044 0.88626 0.91356 0.92992 0.93734 0.96270 0.96621 1.00111 1.03036 1.04996 1.05514 1.07509 1.10940 1.14046 1.16299 1.18366 1.22602 1.27223 1.27906 1.31021 1.38436 1.45045 1.48460 22.29739 22.44811 22.50407 22.55697 22.58362 22.61755 22.64027 22.68628 22.71344 22.75881 22.78452 31.50561 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 -0.478373 0.275530 0.354522 0.341482 -0.384038 -0.403116 -0.389672 -0.391237 -0.806929 -0.233434 -0.240546 -0.251151 0.306956 0.239392 0.245711 0.230590 0.201579 0.230033 0.248812 0.231034 0.223074 0.221984 0.227794 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 -0.171417 0.275530 0.354522 0.341482 -0.144646 -0.157405 -0.159082 -0.189658 -0.097049 -0.010359 -0.018561 -0.023357 0.00000 -3.23156158e-01 -6.78165071e-01 1.36001782e-01 2.15495520e+02 -4.64947157e+00 1.25263046e+02 1.79964402e+00 1.13863288e+00 5.67436187e+01 -8.7261 0.0004 0.0004 0.0004 3.3363 8.6638 41.5253 89.6575 100.9876 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 41.4131 89.6423 100.9795 120.0464 211.1504 280.2484 307.4023 341.5508 402.0435 444.5954 503.7941 573.5236 614.3928 621.8032 635.3667 658.3399 686.2831 694.9632 763.5264 781.2147 836.8657 851.5313 903.5496 919.2811 967.3708 973.5662 982.9684 986.8573 988.2553 1023.9592 1041.6161 1053.9002 1066.0037 1082.8671 1171.8619 1193.7814 1223.7581 1265.4704 1310.5886 1324.7127 1364.2518 1390.9106 1402.1379 1408.2879 1443.0123 1467.2969 1468.3577 1480.8149 1527.5809 1576.0298 1592.0137 1618.5856 2964.8109 3033.2111 3096.4790 3110.4248 3125.4488 3137.6334 3149.2099 3165.3456 3206.8617 3227.4174 3598.6818 3.2835 1.7502 1.6113 3.7722 3.4700 3.4093 4.0104 4.8268 2.8059 3.5506 3.2322 1.2510 6.1912 3.0774 4.8635 2.9713 5.1798 1.8697 1.4786 1.5185 1.2748 1.3858 1.4844 5.6636 1.4144 1.5338 4.5029 4.0529 1.3293 2.4219 1.4514 1.2826 2.1757 1.6340 1.0537 1.1305 1.7805 1.5430 1.5612 3.6019 2.7596 5.1717 1.7027 2.0233 2.5258 2.5325 1.0464 1.1983 5.3440 5.2605 4.6645 5.8397 1.0392 1.0982 1.0952 1.0867 1.0856 1.0917 1.0952 1.1014 1.0924 1.1037 1.0800 0.0033 0.0083 0.0097 0.0320 0.0912 0.1578 0.2233 0.3318 0.2672 0.4135 0.4833 0.2424 1.3769 0.7010 1.1568 0.7587 1.4374 0.5320 0.5079 0.5460 0.5260 0.5920 0.7140 2.8199 0.7799 0.8566 2.5635 2.3255 0.7649 1.4962 0.9278 0.8393 1.4567 1.1289 0.8525 0.9492 1.5710 1.4559 1.5799 3.7242 3.0262 5.8950 1.9723 2.3643 3.0988 3.2125 1.3293 1.5482 7.3472 7.6986 6.9654 9.0138 5.3821 5.9530 6.1873 6.1946 6.2479 6.3320 6.3997 6.5017 6.6188 6.7737 8.2408 1.4165 0.4004 0.1946 0.6565 0.8398 0.8663 0.4511 0.4208 0.0626 0.6800 7.6048 52.1118 0.5145 7.1466 7.6288 1.0064 1.2337 39.7766 162.6202 24.3158 0.1840 0.1871 5.9950 4.4404 0.1236 0.6367 3.6017 0.7437 0.3329 5.5527 5.6351 30.3371 7.6095 12.2731 0.2743 1.4249 33.5806 41.0923 0.2321 4.5305 2.6107 7.5450 0.7953 2.8144 6.9188 13.1832 15.5174 1.9113 109.8797 6.6282 14.2327 68.2768 71.9159 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