Gaussian 09 GINC-KIMIK2109 CBGUSER 000137110 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.107 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3CCCCC3C3HHHHHHHHHH/rB:s1;;s3;s1;s2s5;s3;s4s7;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26899.inp" -scrdir="/scratch/" chk=000137110.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 000137110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 2 5 9 6 10 4 7 9 8 10 6 11 12 13 14 8 15 16 17 18 19 20 1.3852 1.5003 1.3779 1.5003 1.3779 1.3852 1.5003 1.3779 1.5003 1.3779 1.5654 1.0955 1.0956 1.0955 1.0955 1.5654 1.0955 1.0955 1.0954 1.0955 1.0808 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 1 1 6 4 4 7 3 3 8 1 1 1 6 6 11 2 2 2 5 5 13 3 3 3 8 8 15 4 4 4 7 7 17 1 1 3 2 2 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 9 9 6 10 10 7 9 9 8 10 10 6 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 3 19 19 4 20 20 93.4429 122.689 143.8681 93.4429 122.689 143.8681 93.4429 122.689 143.8681 93.4429 122.689 143.8681 86.5571 116.2854 116.2822 114.0984 114.0903 108.3886 86.5571 116.2906 116.29 114.0929 114.0863 108.3854 86.5571 116.2907 116.2899 114.0904 114.0888 108.3854 86.5571 116.2907 116.2818 114.0982 114.0896 108.3854 114.622 122.6837 122.6943 114.622 122.689 122.689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 9 9 2 2 2 9 9 9 2 2 5 5 1 1 1 10 10 10 1 1 6 6 7 7 9 9 4 4 4 9 9 9 4 4 7 7 3 3 3 10 10 10 3 3 8 8 1 1 1 11 11 11 12 12 12 3 3 3 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 2 2 2 2 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 4 4 4 4 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 10 6 10 6 11 12 6 11 12 3 19 3 19 5 13 14 5 13 14 4 20 4 20 8 10 8 10 8 15 16 8 15 16 1 19 1 19 7 17 18 7 17 18 2 20 2 20 2 13 14 2 13 14 2 13 14 4 17 18 4 17 18 4 17 18 0.0163 179.9837 -179.983 -0.0156 -0.0156 115.2301 -115.2517 179.9833 -64.7709 64.7472 0.0144 179.9909 -179.9844 -0.0078 -0.0156 115.2247 -115.2484 -179.9691 -64.7288 64.7981 0.0053 -179.9713 179.9501 -0.0264 -0.0038 -179.9858 179.977 -0.0049 0.0037 -115.2339 115.2393 -179.969 64.7934 -64.7334 -0.0046 -179.9811 179.963 -0.0135 0.0037 -115.2427 115.2389 179.978 64.7316 -64.7868 0.0046 179.9811 -179.9649 0.0116 0.0144 -117.3189 117.3459 -117.314 125.3527 0.0175 117.338 0.0047 -125.3305 -0.0034 117.3308 -117.3264 117.3296 -125.3361 0.0066 -117.3352 -0.001 125.3418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3142 LenP2D= 11574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00806 0.00839 0.01377 0.01565 0.01592 0.01660 0.02380 0.02380 0.02380 0.03820 0.03869 0.04720 0.05054 0.05055 0.05098 0.05299 0.05428 0.06827 0.06996 0.07175 0.07255 0.07265 0.07682 0.07993 0.08037 0.16000 0.16000 0.21356 0.23040 0.23107 0.24275 0.25000 0.25826 0.26101 0.29793 0.29916 0.30161 0.32334 0.34177 0.34181 0.34181 0.34183 0.34185 0.34185 0.34194 0.34933 0.35904 0.36236 0.39626 0.45388 0.46103 0.48500 0.49479 0.50263 RFO step: Lambda=-6.80741850D-06. 1 2 3 0.00078601 0.00000102 0.00000000 0.00000116 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.69407 2.90429 2.66708 2.90428 2.66708 2.69407 2.90428 2.66707 2.90429 2.66708 3.01781 2.08789 2.08789 2.08789 2.08789 3.01781 2.08790 2.08789 2.08789 2.08790 2.07062 2.07062 1.62656 2.16007 2.49656 1.62656 2.16007 2.49656 1.62656 2.16007 2.49656 1.62656 2.16007 2.49656 1.51503 2.02141 2.02143 1.99626 1.99629 1.89426 1.51503 2.02138 2.02147 1.99626 1.99629 1.89426 1.51503 2.02144 2.02140 1.99626 1.99629 1.89426 1.51503 2.02142 2.02142 1.99629 1.99626 1.89426 1.96305 2.16006 2.16008 1.96305 2.16007 2.16007 0.00000 3.14137 -3.14142 -0.00004 0.00000 2.01775 -2.01779 3.14135 -1.12409 1.12356 -0.00010 3.14146 -3.14140 0.00016 0.00000 2.01775 -2.01779 -3.14129 -1.12355 1.12410 0.00015 -3.14150 3.14139 -0.00026 0.00002 -3.14138 3.14138 -0.00002 -0.00002 -2.01778 2.01776 -3.14129 1.12414 -1.12351 0.00013 -3.14143 3.14133 -0.00023 -0.00002 -2.01781 2.01772 3.14131 1.12352 -1.12414 -0.00012 3.14153 -3.14140 0.00025 0.00000 -2.04156 2.04166 -2.04160 2.20003 0.00007 2.04161 0.00006 -2.19991 0.00002 2.04162 -2.04158 2.04165 -2.19994 0.00004 -2.04157 0.00003 2.20001 -0.00069 0.00038 0.00021 0.00038 0.00021 -0.00069 0.00038 0.00021 0.00038 0.00021 -0.00024 -0.00017 -0.00017 -0.00017 -0.00017 -0.00024 -0.00017 -0.00017 -0.00017 -0.00017 -0.00032 -0.00033 0.00007 0.00012 -0.00019 0.00007 0.00012 -0.00019 0.00007 0.00012 -0.00019 0.00007 0.00012 -0.00019 -0.00007 -0.00005 -0.00005 -0.00002 -0.00002 0.00016 -0.00007 -0.00005 -0.00005 -0.00002 -0.00002 0.00016 -0.00007 -0.00005 -0.00005 -0.00002 -0.00002 0.00016 -0.00007 -0.00005 -0.00005 -0.00002 -0.00002 0.00016 -0.00024 0.00012 0.00012 -0.00024 0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00009 0.00018 0.00000 -0.00009 0.00000 -0.00018 0.00000 -0.00009 0.00009 -0.00009 -0.00018 0.00000 0.00009 0.00000 0.00018 -0.00021 0.00178 0.00047 0.00178 0.00047 -0.00021 0.00178 0.00047 0.00178 0.00047 -0.00012 0.00031 0.00031 0.00031 0.00031 -0.00012 0.00031 0.00031 0.00032 0.00031 -0.00023 -0.00022 -0.00002 0.00111 -0.00110 -0.00002 0.00111 -0.00110 -0.00002 0.00111 -0.00110 -0.00002 0.00111 -0.00109 0.00002 -0.00110 -0.00110 -0.00003 -0.00003 0.00176 0.00002 -0.00110 -0.00111 -0.00003 -0.00002 0.00176 0.00002 -0.00110 -0.00111 -0.00002 -0.00002 0.00176 0.00002 -0.00111 -0.00109 -0.00003 -0.00002 0.00176 -0.00223 0.00112 0.00111 -0.00223 0.00111 0.00111 -0.00003 0.00003 -0.00001 0.00004 0.00003 -0.00019 0.00024 0.00001 -0.00021 0.00021 -0.00004 0.00001 -0.00001 0.00004 0.00003 -0.00018 0.00023 -0.00005 -0.00026 0.00016 -0.00002 -0.00006 0.00008 0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00020 -0.00021 -0.00004 0.00017 -0.00025 0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00021 -0.00021 0.00002 0.00024 -0.00018 -0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00119 -0.00125 0.00119 0.00241 -0.00004 -0.00124 -0.00002 -0.00247 0.00001 -0.00122 0.00121 -0.00122 -0.00244 -0.00001 0.00123 0.00000 0.00244 -0.00163 0.00010 0.00030 0.00011 0.00030 -0.00163 0.00011 0.00030 0.00011 0.00030 -0.00035 -0.00084 -0.00084 -0.00084 -0.00084 -0.00036 -0.00084 -0.00084 -0.00084 -0.00084 -0.00083 -0.00084 0.00022 -0.00025 0.00003 0.00022 -0.00025 0.00003 0.00022 -0.00025 0.00003 0.00022 -0.00025 0.00003 -0.00022 -0.00051 -0.00053 -0.00026 -0.00030 0.00139 -0.00022 -0.00049 -0.00054 -0.00027 -0.00030 0.00139 -0.00022 -0.00052 -0.00051 -0.00028 -0.00030 0.00139 -0.00022 -0.00051 -0.00052 -0.00029 -0.00028 0.00139 0.00050 -0.00025 -0.00025 0.00050 -0.00025 -0.00025 0.00007 0.00010 -0.00001 0.00001 -0.00007 -0.00056 0.00047 0.00005 -0.00044 0.00059 0.00010 0.00007 -0.00004 -0.00007 -0.00007 -0.00057 0.00048 -0.00011 -0.00061 0.00044 -0.00012 0.00002 -0.00007 0.00007 -0.00004 -0.00007 0.00005 0.00001 0.00004 0.00055 -0.00050 -0.00009 0.00042 -0.00062 -0.00012 -0.00008 0.00003 0.00007 0.00004 0.00056 -0.00048 0.00009 0.00061 -0.00043 0.00010 -0.00003 0.00004 -0.00009 0.00006 0.00076 -0.00069 0.00078 0.00147 0.00002 -0.00068 0.00001 -0.00144 -0.00004 -0.00076 0.00070 -0.00076 -0.00148 -0.00003 0.00069 -0.00003 0.00142 -0.00184 0.00188 0.00077 0.00189 0.00077 -0.00184 0.00189 0.00078 0.00188 0.00077 -0.00047 -0.00052 -0.00053 -0.00052 -0.00053 -0.00047 -0.00053 -0.00053 -0.00052 -0.00053 -0.00106 -0.00106 0.00020 0.00087 -0.00107 0.00020 0.00087 -0.00106 0.00020 0.00087 -0.00107 0.00020 0.00086 -0.00106 -0.00020 -0.00160 -0.00163 -0.00030 -0.00033 0.00315 -0.00020 -0.00159 -0.00165 -0.00030 -0.00033 0.00315 -0.00020 -0.00162 -0.00162 -0.00030 -0.00033 0.00315 -0.00020 -0.00162 -0.00162 -0.00032 -0.00031 0.00315 -0.00173 0.00087 0.00086 -0.00173 0.00086 0.00086 0.00004 0.00013 -0.00003 0.00006 -0.00004 -0.00075 0.00071 0.00006 -0.00065 0.00080 0.00006 0.00008 -0.00005 -0.00004 -0.00004 -0.00075 0.00071 -0.00016 -0.00087 0.00059 -0.00013 -0.00004 0.00001 0.00010 -0.00003 -0.00009 0.00008 0.00002 0.00003 0.00075 -0.00071 -0.00012 0.00059 -0.00087 -0.00010 -0.00011 0.00009 0.00007 0.00003 0.00077 -0.00069 0.00011 0.00085 -0.00061 0.00009 0.00000 0.00000 -0.00010 0.00004 0.00195 -0.00194 0.00196 0.00388 -0.00002 -0.00192 -0.00001 -0.00391 -0.00003 -0.00198 0.00191 -0.00198 -0.00392 -0.00004 0.00192 -0.00003 0.00386 2.69223 2.90617 2.66785 2.90617 2.66785 2.69223 2.90617 2.66785 2.90617 2.66785 3.01734 2.08737 2.08736 2.08737 2.08736 3.01734 2.08737 2.08737 2.08737 2.08737 2.06956 2.06956 1.62676 2.16093 2.49549 1.62676 2.16093 2.49549 1.62676 2.16093 2.49549 1.62676 2.16093 2.49549 1.51483 2.01981 2.01980 1.99596 1.99596 1.89741 1.51483 2.01979 2.01982 1.99596 1.99596 1.89741 1.51483 2.01982 2.01979 1.99596 1.99596 1.89741 1.51483 2.01980 2.01981 1.99597 1.99595 1.89741 1.96132 2.16093 2.16093 1.96132 2.16093 2.16093 0.00004 3.14150 -3.14145 0.00001 -0.00004 2.01700 -2.01708 3.14141 -1.12474 1.12437 -0.00004 3.14154 -3.14145 0.00012 -0.00004 2.01700 -2.01708 -3.14145 -1.12441 1.12469 0.00002 -3.14153 3.14139 -0.00016 -0.00001 -3.14147 3.14146 0.00000 0.00001 -2.01703 2.01705 -3.14141 1.12473 -1.12438 0.00003 -3.14155 3.14142 -0.00016 0.00001 -2.01704 2.01704 3.14142 1.12437 -1.12474 -0.00003 3.14153 -3.14140 0.00016 0.00004 -2.03961 2.03971 -2.03963 2.20391 0.00005 2.03969 0.00005 -2.20382 -0.00001 2.03965 -2.03967 2.03967 -2.20386 0.00000 -2.03965 0.00000 2.20387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000691 0.000154 0.002265 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.985929e-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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 2 5 9 6 10 4 7 9 8 10 6 11 12 13 14 8 15 16 17 18 19 20 1.4256 1.5369 1.4114 1.5369 1.4114 1.4256 1.5369 1.4114 1.5369 1.4114 1.597 1.1049 1.1049 1.1049 1.1049 1.597 1.1049 1.1049 1.1049 1.1049 1.0957 1.0957 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 1 1 6 4 4 7 3 3 8 1 1 1 6 6 11 2 2 2 5 5 13 3 3 3 8 8 15 4 4 4 7 7 17 1 1 3 2 2 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 9 9 6 10 10 7 9 9 8 10 10 6 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 3 19 19 4 20 20 93.1949 123.7628 143.0423 93.1951 123.7627 143.0422 93.1951 123.7627 143.0423 93.1949 123.7629 143.0422 86.8049 115.8184 115.8193 114.377 114.3792 108.5332 86.8051 115.8164 115.8215 114.3773 114.3789 108.5329 86.8051 115.82 115.818 114.3773 114.379 108.5329 86.8049 115.8187 115.819 114.3793 114.377 108.5333 112.4745 123.7621 123.7634 112.4744 123.7628 123.7628 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 5 9 9 2 2 2 9 9 9 2 2 5 5 1 1 1 10 10 10 1 1 6 6 7 7 9 9 4 4 4 9 9 9 4 4 7 7 3 3 3 10 10 10 3 3 8 8 1 1 1 11 11 11 12 12 12 3 3 3 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 2 2 2 2 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 4 4 4 4 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 6 10 6 10 6 11 12 6 11 12 3 19 3 19 5 13 14 5 13 14 4 20 4 20 8 10 8 10 8 15 16 8 15 16 1 19 1 19 7 17 18 7 17 18 2 20 2 20 2 13 14 2 13 14 2 13 14 4 17 18 4 17 18 4 17 -0.0002 179.9875 -179.9901 -0.0025 0.0002 115.6083 -115.6106 179.9862 -64.4056 64.3754 -0.0059 179.9927 -179.9891 0.0094 0.0002 115.6084 -115.6107 -179.9827 -64.3745 64.4064 0.0087 -179.9945 179.9882 -0.015 0.0013 -179.9877 179.9878 -0.0012 -0.0012 -115.6101 115.6091 -179.9826 64.4086 -64.3722 0.0076 -179.9909 179.9852 -0.0133 -0.0012 -115.6119 115.607 179.9836 64.3729 -64.4082 -0.007 179.9962 -179.9887 0.0145 -0.0002 -116.9728 116.9784 -116.9748 126.0526 0.0038 116.9759 0.0033 -126.0455 0.0011 116.9765 -116.9742 116.9777 -126.047 0.0024 -116.9734 0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3CCCCC3C3HHHHHHHHHH/rB:s1;;s3;s1;s2s5;s3;s4s7;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.385200 0.000000 2.319400 2.701554 0.000000 2.701554 2.319400 1.385200 0.000000 1.500308 2.102217 3.818063 4.092188 0.000000 2.102217 1.500308 4.092188 3.818063 1.565400 0.000000 3.818063 4.092188 1.500308 2.102217 5.314600 5.540347 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 C 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 H 1S|2S|12 H 1S|2S|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 1.17433 0.81387 0.75737 0.37756 0.91068 0.92923 0.78234 -0.04236 -0.16668 0.19047 1.17433 0.81387 0.75737 0.37757 0.91067 0.92923 0.78235 -0.04235 -0.16668 0.19044 1.17433 0.81387 0.75737 0.37757 0.91067 0.92923 0.78235 -0.04236 -0.16668 0.19045 1.17433 0.81387 0.75737 0.37756 0.91068 0.92923 0.78234 -0.04232 -0.16668 0.19046 1.17425 0.81420 0.72748 0.62389 0.88128 0.86301 0.93849 0.13264 0.12714 0.26480 1.17425 0.81420 0.72749 0.62386 0.88129 0.86300 0.93852 0.13265 0.12715 0.26477 1.17425 0.81420 0.72749 0.62386 0.88129 0.86300 0.93852 0.13265 0.12715 0.26477 1.17425 0.81419 0.72749 0.62381 0.88129 0.86302 0.93855 0.13265 0.12715 0.26481 1.17428 0.81399 0.74802 0.52763 0.93163 0.95511 0.78012 0.21910 0.25956 0.24928 1.17428 0.81399 0.74803 0.52757 0.93163 0.95515 0.78012 0.21910 0.25959 0.24929 0.51609 0.24813 0.51608 0.24817 0.51609 0.24812 0.51611 0.24814 0.51611 0.24812 0.51609 0.24814 0.51614 0.24801 0.51611 0.24813 0.52285 0.21357 0.52290 0.21347 0.0001 0.0001 0.0016 0.0016 -52.5207 -56.0245 -59.7646 0.0005 0.0002 0.0007 3.5826 0.0788 -3.6614 0.0005 0.0002 0.0007 0.0057 0.0017 -0.0012 0.0003 0.0021 -0.0038 0.0001 0.0003 0.0021 -0.0006 -1407.1812 -404.1866 -90.2048 -0.0059 -0.0005 0.0043 0.0008 -0.0034 0.0025 -300.9244 -232.3718 -87.9960 0.0054 -0.0001 0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3CCCCC3C3HHHHHHHHHH/rB:s1;;s3;s1;s2s5;s3;s4s7;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.425640 0.000000 2.346650 2.745765 0.000000 2.745761 2.346649 1.425640 0.000000 1.536885 2.153762 3.882091 4.165008 0.000000 2.153761 1.536880 4.165008 3.882085 1.596954 0.000000 3.882086 4.165007 1.536880 2.153761 5.415637 5.646180 0.000000 4.165008 3.882089 2.153762 1.536884 5.646185 5.415635 1.596955 0.000000 1.411357 2.502166 1.411355 2.502163 2.796516 3.549981 2.796508 3.549979 0.000000 2.502164 1.411356 2.502167 1.411356 3.549981 2.796509 3.549980 2.796513 2.994377 0.000000 2.249847 2.939172 4.462437 4.846681 1.104865 2.286368 5.957804 6.285079 3.297953 4.288293 0.000000 2.249858 2.939197 4.462338 4.846587 1.104865 2.286395 5.957604 6.284896 3.297846 4.288213 1.793734 0.000000 2.939158 2.249820 4.846548 4.462284 2.286372 1.104866 6.284846 5.957559 4.288180 3.297793 3.084270 2.509041 0.000000 2.939216 2.249881 4.846726 4.462485 2.286392 1.104866 6.285126 5.957850 4.288332 3.297998 2.509030 3.084276 1.793731 0.000000 4.462477 4.846715 2.249862 2.939199 5.957844 6.285111 1.104867 2.286373 3.297983 4.288321 6.328884 6.577948 7.040171 6.808128 0.000000 4.462293 4.846556 2.249838 2.939175 5.957568 6.284860 1.104865 2.286393 3.297805 4.288189 6.577878 6.328361 6.807557 7.040197 1.793732 0.000000 4.846580 4.462323 2.939201 2.249849 6.284888 5.957594 2.286395 1.104864 4.288216 3.297822 7.040176 6.807639 6.328342 6.577941 3.084266 2.509071 0.000000 4.846687 4.462449 2.939169 2.249855 6.285086 5.957810 2.286370 1.104868 4.288288 3.297971 6.808043 7.040191 6.577881 6.328899 2.509003 3.084282 1.793736 0.000000 2.216171 3.507781 2.216181 3.507787 3.248421 4.339786 3.248433 4.339799 1.095723 4.090101 3.550927 3.550758 5.061522 5.061698 3.550974 3.550740 5.061573 5.061668 0.000000 3.507785 2.216177 3.507787 2.216177 4.339794 3.248426 4.339792 3.248427 4.090101 1.095724 5.061661 5.061569 3.550735 3.550962 5.061684 5.061549 3.550753 3.550945 5.185825 0.000000 3.5711719 1.0002641 0.7973903 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3138 LenP2D= 11490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.263377454080 -386.330177986389 -0.066800532308 -386.440141956125 -0.109963969736 -386.440455994231 -0.000314038106 -386.441993200068 -0.001537205836 -386.441998206765 -0.000005006698 -386.441999847528 -0.000001640762 -386.441924191236 0.000075656291 -386.441924387301 -0.000000196065 -386.441924377704 0.000000009597 -386.441924396031 -0.000000018327 -386.441924397488 -0.000000001457 -386.441924397568 -0.000000000080 -386.441924397583 -0.000000000015 -386.441924398 14 3.853827315969e+02 -1.864846078021e+03 6.093043208032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27410979. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.61684195e-05 5.78069962e-05 6.31136150e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001645899 -0.015221685 -0.000045043 -0.001650560 0.015230453 0.000032204 0.001652410 -0.015237926 -0.000005176 0.001646281 0.015225620 0.000001961 -0.016951699 -0.011697258 0.000054420 -0.016955136 0.011660376 -0.000024599 0.016953705 -0.011659967 0.000025177 0.016908624 0.011646031 -0.000066844 -0.000010428 -0.034261757 0.000021456 0.000000225 0.034194977 0.000012477 -0.002290927 -0.003338212 -0.004525661 -0.002281522 -0.003342574 0.004506020 -0.002276668 0.003345793 0.004534900 -0.002296158 0.003365907 -0.004545479 0.002293562 -0.003358232 -0.004548008 0.002278721 -0.003353755 0.004532642 0.002313262 0.003373757 0.004598947 0.002302916 0.003357722 -0.004548914 0.000009277 -0.011137507 -0.000003957 0.000000014 0.011208237 -0.000006522 0.034261757 0.009592588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.453969173506 -386.454001641343 -0.000032467838 -386.453999737692 0.000001903651 -386.454003921471 -0.000004183779 -386.454003958335 -0.000000036864 -386.454003962071 -0.000000003736 -386.454003962163 -0.000000000092 -386.454003962178 -0.000000000015 -386.454003962181 -0.000000000003 -386.454003962 9 3.844387492229e+02 -1.843565208636e+03 5.992454812879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27408794. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.899606 -9.899598 -9.899562 -9.899560 -9.899173 -9.899164 -9.898767 -9.898639 -9.898490 -9.898425 -0.799499 -0.766958 -0.683468 -0.670987 -0.580211 -0.570502 -0.551352 -0.531488 -0.457424 -0.438341 -0.431801 -0.411066 -0.404666 -0.393959 -0.324069 -0.319894 -0.316949 -0.316671 -0.316238 -0.295237 -0.282366 -0.271894 -0.261368 -0.214984 -0.193937 -0.032936 -0.015941 0.076003 0.077304 0.080390 0.089770 0.105736 0.124102 0.133938 0.142091 0.155542 0.158102 0.167811 0.172956 0.177742 0.191730 0.213314 0.216123 0.225397 0.229674 0.244814 0.257656 0.261976 0.267860 0.269939 0.272258 0.288455 0.308016 0.330147 0.344067 0.359964 0.373151 0.377896 0.388293 0.396309 0.415748 0.428039 0.430633 0.442341 0.461970 0.466174 0.491982 0.496548 0.503026 0.503556 0.511650 0.568047 0.583431 0.609274 0.621761 0.652360 0.697797 0.724973 0.735163 0.761109 0.852386 0.924160 0.951325 0.959339 0.981410 0.982854 0.993196 0.999736 1.073869 1.075554 1.082564 1.085042 1.139864 1.193366 1.193575 1.225651 1.305916 1.307429 1.442886 1.489978 22.315775 22.529858 22.570179 22.588112 22.589952 22.629912 22.663757 22.711035 22.722345 22.823192 15.958546 15.959519 15.956651 15.956885 15.956245 15.952828 15.954061 15.955830 15.954572 15.953697 1.445066 1.428594 1.419048 1.624021 1.449010 1.578517 1.443346 1.349604 1.556952 1.043242 1.271882 0.867572 0.887679 1.231086 1.466554 1.027941 1.038194 1.258954 1.394240 1.003594 1.406254 1.579119 1.511544 1.154898 1.223630 1.353717 1.481502 1.329449 1.019864 1.071137 1.003005 1.669376 1.053413 1.209988 0.967476 1.383511 1.238629 1.651750 1.342671 1.370814 0.685710 1.552226 1.283221 1.455849 0.713851 0.812772 1.179923 1.063649 1.109469 1.751031 1.608110 1.603358 1.112423 1.838016 1.168024 2.438771 1.603645 2.316097 2.714368 1.274145 1.683639 1.537691 2.207270 2.133729 1.999033 1.321003 2.212688 1.693095 2.263217 1.442742 2.050929 1.396905 2.248528 2.549447 1.230107 3.100834 1.910782 3.170437 1.862551 3.239962 2.730596 3.039176 3.139505 3.213153 3.159531 2.582200 2.958355 3.119544 2.525078 2.476844 2.546349 2.873644 2.868411 2.424212 2.721352 2.755793 2.698730 2.662475 2.875693 2.754720 57.418415 57.423549 57.405336 57.410936 57.401577 57.405253 57.380670 57.394009 57.373740 57.380152 3.844387492229D+02 PT221.300S 2017-07-12T04:37:59.000+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 C C C C C C C C C C H H H H H H H H H H 0.273200 0.273208 0.273219 0.273170 -0.547174 -0.547173 -0.547171 -0.547220 -0.658720 -0.658759 0.235777 0.235749 0.235791 0.235752 0.235769 0.235769 0.235845 0.235761 0.263577 0.263632 0.00000 -9.89916 -9.89877 -9.89864 -9.89849 -9.89843 -0.79950 -0.76696 -0.68347 -0.67099 -0.58021 -0.57050 -0.55135 -0.53149 -0.45742 -0.43834 -0.43180 -0.41107 -0.40467 -0.39396 -0.32407 -0.31989 -0.31695 -0.31667 -0.31624 -0.29524 -0.28237 -0.27189 -0.26137 -0.21498 -0.19394 -0.03294 -0.01594 0.07600 0.07730 0.08039 0.08977 0.10574 0.12410 0.13394 0.14209 0.15554 0.15810 0.16781 0.17296 0.17774 0.19173 0.21331 0.21612 0.22540 0.22967 0.24481 0.25766 0.26198 0.26786 0.26994 0.27226 0.28846 0.30802 0.33015 0.34407 0.35996 0.37315 0.37790 0.38829 0.39631 0.41575 0.42804 0.43063 0.44234 0.46197 0.46617 0.49198 0.49655 0.50303 0.50356 0.51165 0.56805 0.58343 0.60927 0.62176 0.65236 0.69780 0.72497 0.73516 0.76111 0.85239 0.92416 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0.00000 -0.00005 0.00000 0.10284 0.00002 -0.20509 0.00000 0.00001 0.04284 -0.37397 -0.00001 -0.36195 -0.00001 0.26049 0.00000 -0.00005 0.00000 -0.63130 -0.08425 -0.00001 -0.34633 0.00000 0.00087 -1.89162 0.00112 0.00006 0.00002 -0.00022 0.00002 -1.53066 0.00043 -0.00001 1.70900 0.00015 0.00000 0.00010 0.52373 -0.00046 -0.00008 -0.55907 -1.82096 -0.00057 -0.51832 0.00008 0.00007 -0.00425 -2.45934 -0.00113 0.00003 -2.03326 -0.00056 -1.66128 -1.73069 -0.00001 -0.00002 0.48730 0.00000 -0.53760 -0.45692 0.00000 -1.07096 -0.00016 0.00015 1.54454 -0.00735 1.17502 -0.00020 -0.00003 -0.78189 0.00001 -0.00043 -0.00013 -3.09617 -3.14351 2.24560 -0.00001 -0.07059 0.00000 -0.02484 0.20725 0.00002 0.00000 0.00442 0.04508 0.00000 0.16865 1 C 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 H 1S 2S 12 H 1S 2S 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 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 1 C 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 H 1S|2S|12 H 1S|2S|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 1.17444 0.81393 0.75635 0.43066 0.89086 0.90718 0.77086 -0.04390 -0.14948 0.20445 1.17444 0.81393 0.75635 0.43066 0.89086 0.90718 0.77087 -0.04390 -0.14948 0.20445 1.17444 0.81393 0.75635 0.43065 0.89086 0.90718 0.77087 -0.04390 -0.14948 0.20445 1.17444 0.81393 0.75635 0.43066 0.89086 0.90718 0.77086 -0.04390 -0.14948 0.20445 1.17432 0.81421 0.72646 0.64778 0.86503 0.85107 0.93185 0.13655 0.13301 0.25122 1.17432 0.81421 0.72646 0.64778 0.86503 0.85107 0.93185 0.13655 0.13301 0.25122 1.17432 0.81421 0.72646 0.64778 0.86503 0.85107 0.93185 0.13655 0.13301 0.25122 1.17432 0.81421 0.72646 0.64778 0.86503 0.85107 0.93185 0.13655 0.13301 0.25122 1.17436 0.81405 0.74780 0.56000 0.91060 0.94195 0.77180 0.19304 0.23182 0.25869 1.17436 0.81405 0.74780 0.56000 0.91060 0.94195 0.77180 0.19304 0.23182 0.25869 0.51213 0.25781 0.51213 0.25779 0.51213 0.25780 0.51213 0.25781 0.51213 0.25781 0.51213 0.25779 0.51213 0.25779 0.51213 0.25781 0.51472 0.22774 0.51472 0.22774 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H 0.244636 0.244640 0.244640 0.244637 -0.531503 -0.531504 -0.531504 -0.531503 -0.604101 -0.604101 0.230064 0.230079 0.230076 0.230066 0.230063 0.230080 0.230080 0.230063 0.257547 0.257547 0.00000 -1.83951381e-06 6.05616614e-07 2.72019647e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0007 0.0007 -52.4775 -55.5259 -60.4874 0.0000 0.0000 0.0000 3.6861 0.6377 -4.3238 0.0000 0.0000 0.0000 0.0007 0.0017 -0.0220 0.0002 0.0005 -0.0081 0.0003 0.0006 -0.0052 0.0001 -1457.1840 -421.2807 -92.3563 -0.0046 -0.0018 -0.0041 -0.0048 -0.0016 -0.0052 -311.2346 -240.8729 -92.7431 -0.0026 -0.0001 -0.0012 0 -386.454004 5.351E-9 4.541E-4 2.7405232,0.4741157,-3.2146389,0.0000202,0.0000114,-0.0000208 C01 [X(C10H10)] -0.0000018 0.0000006 0.000272 @ 0.000335710 0.001176126 0.000005852 0.000336915 -0.001175857 0.000006158 -0.000336678 0.001176589 0.000009910 -0.000335111 -0.001175839 0.000005359 -0.000884446 -0.000290287 -0.000007028 -0.000887223 0.000290796 0.000003346 0.000887363 -0.000290691 -0.000004861 0.000885032 0.000290214 -0.000003625 -0.000002500 -0.000973094 -0.000006385 0.000000047 0.000972770 -0.000012968 0.000255736 0.000184989 -0.000014686 0.000257328 0.000187400 0.000015218 0.000255135 -0.000186127 0.000014662 0.000258691 -0.000186801 -0.000015054 -0.000257292 0.000185381 -0.000014385 -0.000256444 0.000187623 0.000015275 -0.000256290 -0.000186982 0.000015585 -0.000256987 -0.000185736 -0.000013544 0.000001029 0.000324739 -0.000000750 -0.000000015 -0.000325214 0.000001922 120.107 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3CCCCC3C3HHHHHHHHHH/rB:s1;;s3;s1;s2s5;s3;s4s7;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000137110 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3CCCCC3C3HHHHHHHHHH/rB:s1;;s3;s1;s2s5;s3;s4s7;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28148.inp" -scrdir="/scratch/" chk=000137110-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 000137110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001176 0.000454 0.002869 0.001331 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.904642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 473.4269679057 120 280 120 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3CCCCC3C3HHHHHHHHHH/rB:s1;;s3;s1;s2s5;s3;s4s7;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.425639 0.000000 2.346650 2.745765 0.000000 2.745760 2.346649 1.425640 0.000000 1.536886 2.153762 3.882092 4.165008 0.000000 2.153762 1.536880 4.165009 3.882085 1.596955 0.000000 3.882085 4.165007 1.536879 2.153761 5.415637 5.646180 0.000000 4.165008 3.882090 2.153762 1.536885 5.646186 5.415636 1.596955 0.000000 1.411356 2.502165 1.411355 2.502163 2.796515 3.549981 2.796508 3.549980 0.000000 2.502163 1.411356 2.502166 1.411356 3.549981 2.796509 3.549980 2.796513 2.994377 0.000000 2.249848 2.939172 4.462437 4.846681 1.104865 2.286369 5.957803 6.285079 3.297953 4.288293 0.000000 2.249859 2.939197 4.462339 4.846586 1.104865 2.286396 5.957604 6.284897 3.297846 4.288212 1.793734 0.000000 2.939158 2.249820 4.846548 4.462284 2.286373 1.104866 6.284845 5.957559 4.288179 3.297792 3.084270 2.509041 0.000000 2.939216 2.249882 4.846726 4.462485 2.286393 1.104866 6.285126 5.957851 4.288332 3.297998 2.509030 3.084275 1.793732 0.000000 4.462477 4.846715 2.249862 2.939199 5.957845 6.285112 1.104867 2.286373 3.297983 4.288321 6.328884 6.577948 7.040171 6.808129 0.000000 4.462293 4.846557 2.249838 2.939175 5.957568 6.284860 1.104865 2.286393 3.297806 4.288189 6.577878 6.328361 6.807557 7.040197 1.793732 0.000000 4.846579 4.462323 2.939201 2.249849 6.284888 5.957594 2.286396 1.104864 4.288216 3.297822 7.040176 6.807639 6.328341 6.577941 3.084267 2.509071 0.000000 4.846687 4.462449 2.939169 2.249856 6.285087 5.957810 2.286371 1.104868 4.288288 3.297971 6.808043 7.040191 6.577881 6.328899 2.509003 3.084282 1.793736 0.000000 2.216170 3.507781 2.216181 3.507787 3.248421 4.339786 3.248433 4.339799 1.095723 4.090100 3.550927 3.550758 5.061522 5.061698 3.550975 3.550740 5.061573 5.061668 0.000000 3.507785 2.216178 3.507786 2.216176 4.339794 3.248425 4.339792 3.248427 4.090101 1.095724 5.061661 5.061569 3.550734 3.550963 5.061684 5.061548 3.550752 3.550945 5.185824 0.000000 C10H10 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 0 120.107 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3CCCCC3C3HHHHHHHHHH/rB:s1;;s3;s1;s2s5;s3;s4s7;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.5711720 1.0002640 0.7973903 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= 3240 NPrTT= 16530 LenC2= 3138 LenP2D= 11490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.301745939684 -386.359660574313 -0.057914634629 -386.452426345727 -0.092765771414 -386.452355422020 0.000070923707 -386.454027065330 -0.001671643310 -386.454088110278 -0.000061044948 -386.454003757107 0.000084353172 -386.454003928385 -0.000000171278 -386.454003942583 -0.000000014198 -386.454003965228 -0.000000022645 -386.454003965457 -0.000000000230 -386.454003965497 -0.000000000040 -386.454003965511 -0.000000000013 -386.454003966 13 3.844387488904e+02 -1.843565195837e+03 5.992454750754e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27408994. IVT= 63670 IEndB= 63670 NGot= 2818572288 MDV= 2792151189 LenX= 2792151189 LenY= 2792136348 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27406563. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.72D-15 1.59D-09 XBig12= 2.33D+02 1.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.72D-15 1.59D-09 XBig12= 5.84D+01 2.66D+00. 60 vectors produced by pass 2 Test12= 4.72D-15 1.59D-09 XBig12= 3.05D-01 1.23D-01. 60 vectors produced by pass 3 Test12= 4.72D-15 1.59D-09 XBig12= 1.06D-04 2.26D-03. 37 vectors produced by pass 4 Test12= 4.72D-15 1.59D-09 XBig12= 2.57D-08 3.33D-05. 5 vectors produced by pass 5 Test12= 4.72D-15 1.59D-09 XBig12= 3.91D-12 4.69D-07. 2 vectors produced by pass 6 Test12= 4.72D-15 1.59D-09 XBig12= 9.42D-16 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 284 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.888 0.000 104.414 0.000 -0.001 58.368 237.506 0.000 215.785 0.000 -0.004 93.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT402.600S 2017-07-12T04:38:54.000+02:00 -9.89961 -9.89960 -9.89956 -9.89956 -9.89917 -9.89916 -9.89877 -9.89864 -9.89849 -9.89843 -0.79950 -0.76696 -0.68347 -0.67099 -0.58021 -0.57050 -0.55135 -0.53149 -0.45742 -0.43834 -0.43180 -0.41107 -0.40467 -0.39396 -0.32407 -0.31989 -0.31695 -0.31667 -0.31624 -0.29524 -0.28237 -0.27189 -0.26137 -0.21498 -0.19394 -0.03294 -0.01594 0.07600 0.07730 0.08039 0.08977 0.10574 0.12410 0.13394 0.14209 0.15554 0.15810 0.16781 0.17296 0.17774 0.19173 0.21331 0.21612 0.22540 0.22967 0.24481 0.25766 0.26198 0.26786 0.26994 0.27226 0.28846 0.30802 0.33015 0.34407 0.35996 0.37315 0.37790 0.38829 0.39631 0.41575 0.42804 0.43063 0.44234 0.46197 0.46617 0.49198 0.49655 0.50303 0.50356 0.51165 0.56805 0.58343 0.60927 0.62176 0.65236 0.69780 0.72497 0.73516 0.76111 0.85239 0.92416 0.95132 0.95934 0.98141 0.98285 0.99320 0.99974 1.07387 1.07555 1.08256 1.08504 1.13986 1.19337 1.19357 1.22565 1.30592 1.30743 1.44289 1.48998 22.31577 22.52986 22.57018 22.58811 22.58995 22.62991 22.66376 22.71104 22.72235 22.82319 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 C C C C C C C C C C H H H H H H H H H H 0.244635 0.244640 0.244640 0.244637 -0.531503 -0.531504 -0.531504 -0.531503 -0.604101 -0.604100 0.230064 0.230079 0.230076 0.230066 0.230062 0.230080 0.230080 0.230063 0.257548 0.257547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.244635 0.244640 0.244640 0.244637 -0.071361 -0.071362 -0.071362 -0.071361 -0.346553 -0.346553 0.00000 8.52095696e-07 -2.80909444e-06 2.72077123e-04 1.41887650e+02 -5.99124232e-05 1.04413806e+02 -2.15448675e-05 -1.36494977e-03 5.83684983e+01 -0.0007 -0.0007 -0.0007 4.0945 8.4799 16.6648 133.3325 153.9032 221.6818 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 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 133.3325 153.9032 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