Gaussian 09 GINC-KIMIK2131 CBGUSER 000085574 EM64L-G09RevD.01 14-Jun-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 162.12379999999996 0 1 AuxInfo=1/0/N:13,8,9,10,11,4,5,7,6,12,3,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.2,9.3,10.3,12.1/rA:24ON1CCCC3C2C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3s4;s3;s2s3;s6;s6;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23426.inp" -scrdir="/scratch/" chk=000085574.chk nprocshared=8 mem=31GB #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 000085574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 13 13 13 12 13 7 4 5 6 7 5 14 15 16 17 8 9 10 18 11 19 12 20 12 21 22 23 24 1.361 1.4268 1.16 1.503 1.5031 1.4902 1.4485 1.5006 1.0845 1.0848 1.0848 1.0846 1.3948 1.3949 1.395 1.087 1.395 1.0869 1.3948 1.0847 1.3948 1.0866 1.0953 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 5 6 3 3 5 5 14 3 3 4 4 16 3 3 8 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 1 1 1 22 22 23 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 7 6 7 7 14 15 14 15 15 16 17 16 17 17 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 10 11 11 22 23 24 23 24 24 117.0747 116.8463 115.4439 116.8297 115.4446 118.8735 119.9799 119.2973 116.9997 117.4555 113.1203 119.2993 119.9931 117.4566 116.9981 113.1137 120.0009 119.9941 120.005 119.9896 120.8064 119.2031 119.9976 120.8621 119.1396 120.0087 116.1499 123.8413 119.9975 119.6686 120.3338 119.9993 119.999 120.0017 111.5528 111.5586 107.168 112.2756 106.9649 106.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 2 2 7 7 3 3 23 23 -1 -2 180.009 estimate D2E/DX2|estimate D2E/DX2 179.9998 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 13 13 12 12 12 6 6 7 7 6 6 7 7 4 4 5 5 7 7 14 14 15 15 3 3 9 9 3 3 8 8 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 11 22 23 24 14 15 14 15 16 17 16 17 8 9 8 9 8 9 16 17 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 10 0.0042 -179.9793 63.2047 -63.2556 179.9725 1.1182 -146.3932 148.2746 0.7632 146.3687 -1.1573 -0.7613 -148.2873 -124.0027 56.0466 -55.965 124.0842 90.0025 -89.9483 -139.5858 -0.0136 -0.0011 139.5711 -179.9502 -0.2849 0.0006 179.6659 179.9528 0.2734 0.002 -179.6774 -0.0032 179.9212 -179.6739 0.2506 -0.002 -179.9295 179.6829 -0.2446 -179.9802 0.0032 0.1014 -179.9151 179.9828 -0.0006 -0.0902 179.9264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4699 LenP2D= 16453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.75D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00883 0.01310 0.01641 0.02118 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02166 0.02181 0.02185 0.02944 0.03157 0.03491 0.03722 0.04011 0.07104 0.07818 0.08987 0.09701 0.10554 0.10707 0.14195 0.15033 0.15109 0.16000 0.16000 0.16000 0.16013 0.16054 0.16176 0.18607 0.20719 0.21962 0.22481 0.23272 0.24215 0.24985 0.25947 0.28464 0.30404 0.31691 0.33809 0.33943 0.34207 0.34243 0.35134 0.35170 0.35225 0.35314 0.35418 0.35440 0.35454 0.35602 0.38285 0.39259 0.42194 0.43297 0.46218 0.46279 0.46650 0.47685 0.54637 1.20338 RFO step: Lambda=-5.56729225D-07. 1 2 0.00105834 0.00000073 0.00000052 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.64845 2.76914 2.25986 2.93388 2.93429 2.86300 2.75086 2.88094 2.06631 2.06551 2.06555 2.06643 2.67041 2.68274 2.66936 2.07169 2.65551 2.07120 2.67900 2.06687 2.68077 2.06734 2.09281 2.09250 2.07771 2.05333 2.08820 2.03034 2.08905 2.03002 2.00333 2.02488 2.05202 2.06259 2.06419 2.01167 2.05238 2.02509 2.06424 2.06185 2.01188 2.10651 2.10428 2.07175 2.11594 2.08352 2.08372 2.10973 2.08586 2.08759 2.08211 2.08664 2.11443 2.09114 2.12248 2.06956 2.17596 2.01156 2.09567 1.94331 1.94256 1.83402 1.91309 1.91458 1.91482 3.13452 3.14271 -0.01412 3.12744 1.07716 -1.06305 -3.13449 -0.00679 -2.48929 2.52503 0.04253 2.49091 0.00716 -0.04180 -2.52554 -2.19413 0.98668 -0.99321 2.18759 1.54830 -1.55408 -2.56359 -0.00048 0.00033 2.56344 -3.11172 0.02795 -0.00862 3.13105 3.11208 -0.02795 0.00893 -3.13110 0.00475 -3.14094 -3.13493 0.00258 -0.00538 3.14060 3.13465 -0.00256 3.14055 -0.00101 0.00311 -3.13845 -3.14021 0.00135 -0.00287 3.13869 -0.00003 0.00006 0.00007 -0.00009 -0.00008 0.00017 0.00012 0.00016 0.00003 0.00002 0.00002 0.00003 0.00014 0.00009 0.00016 0.00003 0.00010 0.00003 0.00005 0.00009 0.00006 0.00004 -0.00001 -0.00001 0.00011 -0.00003 -0.00004 -0.00006 -0.00003 -0.00006 0.00008 0.00001 0.00006 0.00000 0.00001 -0.00004 0.00007 0.00001 0.00003 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00007 0.00007 0.00002 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00006 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00005 -0.00006 0.00004 0.00004 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00027 0.00005 -0.00018 -0.00018 0.00025 0.00006 0.00039 0.00003 0.00005 0.00005 0.00003 0.00020 0.00010 0.00016 0.00002 0.00016 0.00003 0.00011 0.00014 0.00005 0.00006 0.00005 0.00005 0.00012 -0.00010 -0.00009 -0.00013 -0.00010 -0.00013 0.00019 -0.00003 0.00009 0.00025 0.00013 -0.00024 0.00009 -0.00002 0.00014 0.00024 -0.00024 0.00007 0.00003 -0.00009 0.00003 0.00004 -0.00006 0.00005 0.00004 -0.00009 0.00001 -0.00007 0.00006 0.00002 -0.00012 0.00010 -0.00004 0.00006 -0.00002 0.00003 0.00007 -0.00019 0.00013 -0.00002 -0.00003 0.00043 -0.00003 -0.00005 0.00001 0.00008 -0.00016 -0.00004 -0.00027 0.00008 -0.00026 0.00009 -0.00011 0.00024 -0.00012 0.00024 -0.00001 -0.00025 0.00018 -0.00006 0.00008 -0.00016 -0.00018 -0.00001 -0.00001 0.00017 -0.00027 -0.00018 -0.00003 0.00006 0.00027 0.00019 0.00003 -0.00005 0.00003 0.00011 -0.00006 0.00001 -0.00003 -0.00007 0.00006 0.00002 0.00004 -0.00003 -0.00004 -0.00010 -0.00004 0.00002 0.00000 0.00006 0.00008 0.00039 -0.00007 -0.00034 -0.00029 0.00032 0.00027 0.00033 0.00004 0.00000 0.00001 0.00004 0.00015 0.00011 0.00024 0.00004 0.00009 0.00005 0.00001 0.00014 0.00006 0.00007 -0.00011 -0.00012 0.00024 0.00000 0.00008 -0.00026 0.00008 -0.00031 0.00015 0.00056 0.00062 -0.00073 -0.00020 -0.00003 0.00072 0.00044 -0.00018 -0.00075 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00017 -0.00015 -0.00003 0.00008 -0.00005 0.00000 -0.00050 0.00049 0.00008 -0.00020 0.00012 0.00001 0.00001 -0.00002 -0.00022 -0.00027 0.00022 0.00054 -0.00017 -0.00013 -0.00026 0.00014 -0.00116 -0.00127 0.00155 0.00120 0.00136 0.00131 -0.00038 0.00130 -0.00039 0.00040 -0.00129 0.00048 -0.00121 -0.00117 -0.00136 -0.00081 -0.00099 -0.00103 -0.00122 0.00185 0.00015 0.00010 -0.00160 -0.00008 -0.00024 0.00010 -0.00006 0.00011 0.00030 -0.00007 0.00012 -0.00003 0.00001 0.00013 0.00017 -0.00002 0.00010 -0.00022 -0.00009 -0.00017 -0.00006 -0.00021 -0.00010 0.00019 0.00009 0.00007 -0.00003 -0.00008 0.00012 -0.00002 -0.00052 -0.00047 0.00057 0.00033 0.00072 0.00007 0.00006 0.00006 0.00007 0.00035 0.00021 0.00040 0.00006 0.00025 0.00008 0.00011 0.00028 0.00011 0.00013 -0.00006 -0.00007 0.00036 -0.00010 -0.00001 -0.00040 -0.00002 -0.00043 0.00034 0.00053 0.00071 -0.00048 -0.00007 -0.00027 0.00081 0.00041 -0.00004 -0.00051 -0.00026 0.00010 0.00002 -0.00011 0.00001 0.00020 -0.00021 0.00002 0.00012 -0.00014 0.00001 -0.00056 0.00056 0.00009 -0.00032 0.00022 -0.00003 0.00006 -0.00003 -0.00019 -0.00020 0.00002 0.00067 -0.00019 -0.00016 0.00017 0.00011 -0.00122 -0.00126 0.00162 0.00103 0.00131 0.00104 -0.00030 0.00105 -0.00029 0.00029 -0.00104 0.00036 -0.00097 -0.00118 -0.00161 -0.00062 -0.00105 -0.00095 -0.00137 0.00167 0.00014 0.00009 -0.00143 -0.00035 -0.00042 0.00007 0.00000 0.00038 0.00049 -0.00004 0.00007 0.00000 0.00012 0.00007 0.00018 -0.00005 0.00003 -0.00016 -0.00007 -0.00013 -0.00009 -0.00025 -0.00021 0.00015 0.00011 0.00007 0.00003 2.64837 2.76926 2.25983 2.93336 2.93382 2.86357 2.75119 2.88165 2.06638 2.06557 2.06561 2.06650 2.67075 2.68294 2.66976 2.07175 2.65576 2.07128 2.67911 2.06715 2.68088 2.06746 2.09275 2.09243 2.07807 2.05323 2.08819 2.02994 2.08903 2.02959 2.00367 2.02541 2.05273 2.06211 2.06412 2.01140 2.05319 2.02550 2.06420 2.06135 2.01162 2.10661 2.10430 2.07164 2.11595 2.08373 2.08350 2.10976 2.08597 2.08745 2.08212 2.08608 2.11498 2.09123 2.12217 2.06978 2.17593 2.01162 2.09564 1.94312 1.94237 1.83404 1.91376 1.91439 1.91466 3.13469 3.14282 -0.01534 3.12618 1.07879 -1.06201 -3.13317 -0.00575 -2.48959 2.52608 0.04223 2.49120 0.00612 -0.04144 -2.52652 -2.19531 0.98507 -0.99383 2.18654 1.54736 -1.55545 -2.56192 -0.00033 0.00042 2.56201 -3.11208 0.02753 -0.00855 3.13105 3.11246 -0.02746 0.00889 -3.13104 0.00474 -3.14082 -3.13486 0.00276 -0.00543 3.14063 3.13449 -0.00263 3.14042 -0.00110 0.00286 -3.13865 -3.14006 0.00146 -0.00280 3.13872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000048 0.003515 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.456524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 13 13 13 12 13 7 4 5 6 7 5 14 15 16 17 8 9 10 18 11 19 12 20 12 21 22 23 24 1.4015 1.4654 1.1959 1.5525 1.5528 1.515 1.4557 1.5245 1.0934 1.093 1.093 1.0935 1.4131 1.4196 1.4126 1.0963 1.4052 1.096 1.4177 1.0937 1.4186 1.094 1.1075 1.1073 1.0995 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 12 4 4 5 5 6 3 3 5 5 14 3 3 4 4 16 3 3 8 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 1 1 1 22 22 23 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 7 6 7 7 14 15 14 15 15 16 17 16 17 17 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 10 11 11 22 23 24 23 24 24 117.6474 119.6451 116.3297 119.6938 116.3115 114.7824 116.0171 117.5718 118.1779 118.2696 115.26 117.593 116.029 118.2723 118.1355 115.272 120.694 120.5664 118.7024 121.2346 119.3771 119.3882 120.8789 119.5107 119.6103 119.2959 119.5559 121.1477 119.8132 121.6094 118.5769 124.6733 115.2537 120.073 111.3432 111.3007 105.0814 109.6119 109.6974 109.7112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0 A41 2 7 3 23 -1 179.5947 -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 13 13 12 12 12 6 6 7 7 6 6 7 7 4 4 5 5 7 7 14 14 15 15 3 3 9 9 3 3 8 8 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 11 22 23 24 14 15 14 15 16 17 16 17 8 9 8 9 8 9 16 17 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 -0.8091 179.189 61.7168 -60.9081 -179.5928 -0.3888 -142.6259 144.6737 2.4366 142.7184 0.4102 -2.3948 -144.703 -125.7141 56.5324 -56.9068 125.3398 88.7113 -89.0421 -146.8829 -0.0272 0.0189 146.8746 -178.2887 1.6012 -0.494 179.3958 178.3091 -1.6014 0.5116 -179.399 0.2719 -179.9625 -179.618 0.1477 -0.3083 179.943 179.6021 -0.1465 179.9401 -0.058 0.1783 -179.8197 -179.9209 0.0773 -0.1647 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S 1.13221 0.85947 0.93961 0.87993 1.02325 1.29214 1.15852 0.18574 0.45041 0.31164 1.16035 0.82968 0.94708 0.72913 0.89916 0.99672 0.85029 0.18945 0.17093 0.21794 1.17408 0.81408 0.73344 0.46123 0.90799 0.84164 0.94659 -0.06216 -0.03967 0.03779 1.17417 0.81430 0.73359 0.62460 0.94970 0.87443 0.88465 0.24372 0.15200 0.12235 1.17417 0.81431 0.73387 0.62208 0.95298 0.89614 0.85949 0.24668 0.18122 0.08891 1.17428 0.81390 0.75055 0.41445 0.88114 0.82552 0.92527 -0.15397 0.17257 -0.27494 1.17459 0.81359 0.78447 0.30291 0.84253 0.90683 0.80008 0.21122 0.17521 0.22172 1.17435 0.81392 0.74969 0.57089 0.93105 0.77002 0.93120 0.10709 0.22444 0.18585 1.17435 0.81398 0.75204 0.54913 0.93185 0.77473 0.92601 0.09654 0.23475 0.15500 1.17426 0.81407 0.74677 0.51668 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AuxInfo=1/0/N:13,8,9,10,11,4,5,7,6,12,3,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.2,9.3,10.3,12.1/rA:24ON1CCCC3C2C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3s4;s3;s2s3;s6;s6;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.228055 0.000000 5.751521 2.651543 0.000000 6.662785 3.621352 1.552541 0.000000 6.691567 3.620732 1.552759 1.524527 0.000000 4.237356 3.559562 1.515037 2.651905 2.652748 0.000000 6.473759 1.195864 1.455695 2.556216 2.556151 2.502659 0.000000 3.759214 4.279133 2.545176 3.773232 3.246454 1.413118 3.354690 0.000000 3.681899 4.286171 2.549169 3.244254 3.775980 1.419644 3.360543 2.437050 0.000000 2.496919 5.440288 3.849932 4.985026 4.595348 2.462191 4.607069 1.412562 2.827658 0.000000 2.381820 5.438661 3.844111 4.585841 4.978823 2.457189 4.603490 2.819729 1.405236 2.457183 0.000000 1.401501 5.934325 4.353818 5.312583 5.314361 2.839162 5.116545 2.442308 2.443223 1.417663 1.418605 0.000000 1.465367 8.041983 6.631925 7.647488 7.423139 5.145305 7.325177 4.302488 4.894707 2.891052 3.725578 2.453054 0.000000 6.327113 4.553524 2.257275 1.093445 2.257021 2.801550 3.454046 3.931618 3.036427 4.939245 4.247023 5.064886 7.381880 0.000000 7.585431 3.533010 2.275080 1.093021 2.257721 3.547409 2.725298 4.728554 4.015652 5.963350 5.402357 6.240722 8.621670 1.846708 0.000000 7.627986 3.532258 2.275537 2.257767 1.093041 3.548638 2.725499 4.018870 4.732322 5.412429 5.958072 6.243403 8.286011 3.155374 2.559936 0.000000 6.377969 4.553078 2.257661 2.256588 1.093506 2.803036 3.454281 3.042635 3.934532 4.258752 4.933714 5.068145 6.987425 2.556516 3.154999 1.846898 0.000000 4.659816 4.265351 2.746510 3.987607 3.050314 2.172251 3.415597 1.096290 3.431227 2.171873 3.916008 3.434363 4.960417 4.332239 4.899593 3.595896 2.776181 0.000000 4.548633 4.277569 2.752593 3.048124 3.989898 2.179352 3.425406 3.430831 1.096030 3.923676 2.167481 3.435435 5.856633 2.768302 3.592726 4.902940 4.333519 4.337372 0.000000 2.789126 6.171514 4.715915 5.881024 5.285725 3.445677 5.407194 2.171588 3.921293 1.093741 3.455528 2.193189 2.589086 5.873151 6.874095 6.007707 4.831955 2.490056 5.017301 0.000000 2.558290 6.196693 4.734280 5.305346 5.895482 3.457161 5.429728 3.913474 2.187003 3.438023 1.093987 2.166552 4.020707 4.848803 6.030723 6.889895 5.881895 5.009728 2.520260 4.348198 0.000000 2.134259 8.290879 6.638609 7.565949 7.209535 5.203801 7.478356 4.232089 5.133937 2.879023 4.102648 2.781352 1.107466 7.263707 8.598415 8.067930 6.628048 4.757555 6.137408 2.380958 4.527057 0.000000 2.133609 7.719732 6.616939 7.800651 7.460555 5.194134 7.126181 4.226128 5.119710 2.877755 4.090163 2.774921 1.107303 7.687584 8.739177 8.225602 7.099162 4.752133 6.119361 2.387932 4.512332 1.809920 0.000000 2.048061 9.001629 7.627114 8.593703 8.454432 6.122701 8.309395 5.367539 5.714125 3.962609 4.429454 3.327562 1.099476 8.262731 9.553525 9.342662 8.018300 6.056185 6.596516 3.682860 4.483065 1.804478 1.804497 0.000000 1.9085761 0.3884613 0.3847064 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4687 LenP2D= 16325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.70D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.732735117372 -554.780443815404 -0.047708698031 -554.858842083434 -0.078398268031 -554.521187277513 0.337654805922 -554.887491136267 -0.366303858754 -554.921223035459 -0.033731899193 -554.921800652551 -0.000577617092 -554.921846216040 -0.000045563489 -554.921853776102 -0.000007560062 -554.921954516044 -0.000100739941 -554.921954565633 -0.000000049589 -554.921954710904 -0.000000145271 -554.921954764112 -0.000000053208 -554.921954787523 -0.000000023411 -554.921954789848 -0.000000002325 -554.921954789910 -0.000000000061 -554.921954789925 -0.000000000015 -554.921954790 17 5.530297589492e+02 -2.731032739141e+03 9.032903029394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 4160749568 MDV= 4093048525 LenX= 4093048525 LenY= 4093024980 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21120982e+00 -1.20698476e+00 9.29231554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.020608603 -0.006344539 -0.027039594 -0.042259423 0.063333439 -0.014966210 0.007031772 0.014780760 -0.005016681 -0.018194626 -0.024931692 -0.011953735 -0.015291955 -0.013830380 0.025999761 -0.011966531 0.006210040 0.001993937 0.043674803 -0.055267208 0.012527477 0.001405292 0.002411767 0.002431427 0.006044257 -0.000173067 -0.007747138 -0.012334576 0.004131982 0.018991930 0.001266440 -0.004933760 -0.017099550 -0.004214276 0.003284820 0.012080315 0.020105690 0.002894053 0.004440504 0.006997691 -0.000796148 -0.004332541 -0.005012003 0.002166363 -0.003651197 -0.004513232 0.004014085 0.002582850 0.007579592 0.001326994 0.002926212 -0.004318314 0.000714617 0.004279079 -0.004358814 -0.001478378 -0.003487838 0.006661972 0.000859455 0.001443995 0.005091075 -0.000642991 -0.003474233 -0.003493554 -0.002004906 0.008221932 -0.004113519 0.005462878 0.006035166 0.003603638 -0.001188185 -0.005185868 0.063333439 0.015439826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.936875106339 -554.937468652048 -0.000593545710 -554.937475394987 -0.000006742939 -554.937477194643 -0.000001799656 -554.937479596069 -0.000002401426 -554.937539057988 -0.000059461919 -554.937539193256 -0.000000135269 -554.937539094695 0.000000098561 -554.937539258658 -0.000000163963 -554.937539263437 -0.000000004778 -554.937539263660 -0.000000000223 -554.937539263672 -0.000000000012 -554.937539263691 -0.000000000019 -554.937539264 13 5.521028102408e+02 -2.703389259808e+03 8.901034930185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 4160749568 MDV= 4093048525 LenX= 4093048525 LenY= 4093024980 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800501 -14.006511 -9.974025 -9.964850 -9.957673 -9.942907 -9.926721 -9.926503 -9.925242 -9.918120 -9.916330 -9.916310 -9.911578 -0.976314 -0.838168 -0.811560 -0.781034 -0.699599 -0.688348 -0.648268 -0.605675 -0.571714 -0.553260 -0.542511 -0.496117 -0.478518 -0.456709 -0.437920 -0.419796 -0.413778 -0.402070 -0.386675 -0.379620 -0.348406 -0.348032 -0.345513 -0.333389 -0.319855 -0.316683 -0.296080 -0.287337 -0.280809 -0.273782 -0.254079 -0.237323 -0.201202 -0.049887 -0.044288 -0.010891 -0.003762 0.036779 0.064587 0.071293 0.082297 0.086070 0.092499 0.104887 0.114530 0.119634 0.136702 0.142623 0.149271 0.161846 0.168492 0.170403 0.188745 0.192634 0.204472 0.219010 0.224739 0.239283 0.251429 0.253142 0.257628 0.267083 0.280972 0.282779 0.287396 0.290588 0.305274 0.314324 0.321946 0.341679 0.356060 0.358528 0.363296 0.370771 0.389061 0.393400 0.397578 0.401323 0.413324 0.420340 0.423907 0.435082 0.449838 0.464807 0.468233 0.479385 0.508265 0.519377 0.539538 0.575470 0.597274 0.606965 0.618475 0.649639 0.677174 0.691224 0.723406 0.752521 0.769377 0.780109 0.793129 0.829368 0.856904 0.885814 0.908234 0.921440 0.942871 0.970564 0.983090 1.036917 1.040375 1.047903 1.068555 1.079428 1.101166 1.122773 1.124763 1.156313 1.186844 1.198625 1.260417 1.267369 1.326857 1.363014 1.477084 1.775901 22.276732 22.478955 22.505423 22.524986 22.567014 22.575145 22.603613 22.643935 22.653168 22.709858 22.777579 31.490679 41.550497 29.116454 22.048096 15.957194 15.957316 15.958305 15.948436 15.957285 15.956504 15.954901 15.954439 15.953794 15.955393 15.954423 2.540503 1.861894 1.842515 1.545392 1.669716 1.616833 1.616321 1.659717 1.354647 1.439591 1.576095 1.123782 1.473867 1.285145 1.356026 1.164282 1.263977 1.226133 1.267304 1.336058 1.114289 1.052122 1.519255 1.333932 1.314069 1.456117 1.909329 2.040728 1.582676 1.473047 1.504758 1.139313 1.719434 1.381990 1.643446 1.789055 1.795658 1.898991 1.168926 1.439263 1.300464 1.390356 1.328306 1.176414 1.577850 1.423450 1.280386 1.403231 1.367768 1.187839 1.273354 1.360537 1.229299 1.170607 1.695236 1.116627 1.106339 1.321433 1.282040 1.652307 1.436142 1.347748 1.507074 1.422819 1.611655 1.779415 1.455122 1.719146 1.815192 1.607408 1.481834 1.646961 1.570383 1.804797 1.898115 2.576009 1.837996 2.064024 1.764013 1.801581 2.009072 2.374185 1.975797 1.508075 1.809438 1.951916 1.780732 1.756095 1.681262 2.058982 2.517180 2.456659 2.969465 2.254429 1.834873 2.040950 2.162997 2.246698 2.247471 2.729345 2.302611 3.863096 2.978163 2.898379 2.814749 3.019946 3.272888 3.040446 3.070595 2.715962 2.863280 2.702903 2.561027 2.815056 3.085871 2.707734 2.859993 2.595872 2.771858 2.733072 2.842898 2.926455 3.684638 2.791474 3.025585 5.385323 57.413794 57.418554 57.390631 57.406167 57.408095 57.404596 57.379690 57.403611 57.383559 57.398233 57.384801 80.060856 105.841618 5.521028102408D+02 PT882.100S 2017-06-14T05:38:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C H H H H H H H H H H H -0.232922 0.009267 0.184982 -0.573508 -0.569841 0.471232 -0.233135 -0.458492 -0.408362 -0.377732 -0.356433 0.343912 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0.17055 0.24773 -0.80440 0.26214 -0.43772 -0.04049 -0.35144 -0.05740 -0.16828 0.04570 0.44908 0.00957 -0.04505 0.06026 0.11362 -1.57997 -0.30618 -0.33778 0.10676 0.30342 -0.18933 0.61826 0.14652 0.11700 0.95473 0.21463 1.78668 -0.71235 -0.67525 -1.01746 -0.46835 -0.30333 -0.65174 0.14015 -1.32462 0.55479 -0.37711 0.10061 -0.34044 -0.02942 0.05154 -0.11437 0.02431 -0.00085 -0.01446 0.00115 -0.01983 0.01377 -0.05174 0.05805 0.00545 -0.01024 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S 1.13233 0.85936 0.94571 0.90113 0.99029 1.28895 1.14974 0.19533 0.46005 0.34024 1.16043 0.82964 0.95274 0.75071 0.86775 0.99438 0.84730 0.20620 0.17853 0.23198 1.17417 0.81413 0.72653 0.50528 0.88770 0.82774 0.93583 -0.03702 -0.02405 0.07529 1.17426 0.81432 0.73551 0.63842 0.93500 0.85900 0.87470 0.21685 0.15840 0.12102 1.17426 0.81432 0.73569 0.63681 0.93747 0.87956 0.85145 0.21998 0.18590 0.09004 1.17434 0.81398 0.74836 0.44703 0.86909 0.81825 0.91343 -0.15775 0.17876 -0.25199 1.17465 0.81366 0.78772 0.32905 0.81696 0.90512 0.78857 0.21817 0.15010 0.22273 1.17439 0.81397 0.74963 0.58140 0.91760 0.76764 0.92468 0.08711 0.22756 0.17222 1.17440 0.81401 0.75180 0.56089 0.92398 0.76906 0.91730 0.09180 0.24087 0.14617 1.17431 0.81412 0.74583 0.52879 0.92117 0.81125 0.90600 0.05815 0.27441 0.11540 1.17434 0.81410 0.74958 0.54669 0.92013 0.79185 0.91575 0.05506 0.23441 0.14680 1.17449 0.81403 0.77751 0.32066 0.76233 0.81432 0.94745 -0.04074 0.17496 -0.06747 1.17435 0.81432 0.74846 0.68797 0.87118 0.94426 0.81985 0.17516 0.17704 0.12554 0.51139 0.23412 0.51127 0.22955 0.51130 0.22949 0.51146 0.23516 0.51493 0.24319 0.51484 0.23959 0.51540 0.24234 0.51119 0.23579 0.51172 0.26726 0.51145 0.26439 0.51285 0.23947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C H H H H H H H H H H H -0.263136 -0.019666 0.114408 -0.527476 -0.525472 0.446498 -0.206724 -0.416201 -0.390271 -0.349431 -0.348711 0.322465 -0.538132 0.254492 0.259180 0.259202 0.253378 0.241876 0.245573 0.242268 0.253024 0.221018 0.224164 0.247674 0.00000 1.16175966e+00 -1.24851991e+00 9.46315342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9529 -3.1734 2.4053 4.9574 -72.9329 -84.0896 -70.3138 15.3845 3.8168 4.1885 2.8458 -8.3108 5.4650 15.3845 3.8168 4.1885 74.5782 -9.5649 -9.3846 21.0843 -24.7586 34.9905 -0.3955 -1.6549 -0.3069 -2.9435 -2882.7741 -500.0329 -406.7147 145.8727 69.7733 2.6318 7.9757 -23.2861 6.6398 -691.3533 -573.2814 -150.1756 36.5487 -8.2095 -12.6162 0 -554.9375393 7.271E-9 7.876E-5 2.1158111,-6.1788768,4.0630657,11.4380068,2.8377248,3.1140799 C01 [X(C11H11N1O1)] 1.1617597 -1.2485199 0.9463153 @ -0.000059216 -0.000070023 -0.000030837 -0.000033821 0.000054827 -0.000019670 -0.000085341 -0.000305568 0.000072407 0.000063704 0.000188158 -0.000209958 0.000045552 0.000257935 0.000065040 0.000030465 -0.000005797 -0.000046742 -0.000088555 0.000024728 0.000027351 -0.000085242 0.000019308 0.000098857 -0.000044171 -0.000036071 -0.000040901 0.000164811 -0.000011901 -0.000070208 0.000079274 0.000014896 0.000007933 0.000057629 0.000034097 -0.000012834 -0.000095037 0.000068495 0.000155104 -0.000017154 -0.000057681 0.000008718 -0.000023230 -0.000062406 -0.000018588 -0.000022247 -0.000056754 0.000050291 -0.000009110 -0.000056148 0.000009978 0.000012048 0.000015282 0.000033209 -0.000001923 0.000003621 -0.000039957 -0.000006051 0.000020011 0.000114169 -0.000009584 -0.000011135 -0.000050964 0.000018544 -0.000037665 -0.000038254 0.000000827 0.000000219 -0.000040040 0.000107827 0.000009574 -0.000024104 162.12379999999996 AuxInfo=1/0/N:13,8,9,10,11,4,5,7,6,12,3,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.2,9.3,10.3,12.1/rA:24ON1CCCC3C2C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3s4;s3;s2s3;s6;s6;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000085574 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,8,9,10,11,4,5,7,6,12,3,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.2,9.3,10.3,12.1/rA:24ON1CCCC3C2C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3s4;s3;s2s3;s6;s6;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10073.inp" -scrdir="/scratch/" chk=000085574-Freq.chk nprocshared=8 mem=31GB #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 000085574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000323 0.000081 0.083255 0.024751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.763543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.2454211236 152 356 152 46 46 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,8,9,10,11,4,5,7,6,12,3,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.2,9.3,10.3,12.1/rA:24ON1CCCC3C2C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3s4;s3;s2s3;s6;s6;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.228055 0.000000 5.751521 2.651542 0.000000 6.662785 3.621352 1.552541 0.000000 6.691566 3.620732 1.552759 1.524526 0.000000 4.237355 3.559562 1.515037 2.651904 2.652748 0.000000 6.473758 1.195864 1.455695 2.556216 2.556152 2.502659 0.000000 3.759214 4.279132 2.545177 3.773232 3.246453 1.413119 3.354690 0.000000 3.681899 4.286171 2.549169 3.244254 3.775980 1.419644 3.360543 2.437051 0.000000 2.496919 5.440289 3.849932 4.985026 4.595348 2.462191 4.607069 1.412563 2.827659 0.000000 2.381820 5.438660 3.844110 4.585841 4.978822 2.457189 4.603489 2.819729 1.405236 2.457183 0.000000 1.401501 5.934324 4.353818 5.312583 5.314361 2.839162 5.116544 2.442307 2.443223 1.417663 1.418605 0.000000 1.465368 8.041984 6.631925 7.647489 7.423140 5.145306 7.325178 4.302489 4.894708 2.891052 3.725578 2.453055 0.000000 6.327113 4.553525 2.257276 1.093446 2.257021 2.801549 3.454047 3.931619 3.036427 4.939245 4.247022 5.064885 7.381881 0.000000 7.585431 3.533010 2.275079 1.093021 2.257721 3.547409 2.725299 4.728554 4.015652 5.963350 5.402357 6.240722 8.621671 1.846709 0.000000 7.627985 3.532258 2.275536 2.257767 1.093041 3.548638 2.725499 4.018869 4.732322 5.412429 5.958071 6.243402 8.286011 3.155374 2.559937 0.000000 6.377969 4.553078 2.257661 2.256587 1.093506 2.803036 3.454281 3.042635 3.934532 4.258753 4.933714 5.068145 6.987426 2.556516 3.154999 1.846898 0.000000 4.659816 4.265351 2.746511 3.987607 3.050314 2.172252 3.415597 1.096289 3.431228 2.171873 3.916007 3.434363 4.960418 4.332239 4.899593 3.595896 2.776182 0.000000 4.548633 4.277569 2.752593 3.048124 3.989897 2.179351 3.425407 3.430831 1.096030 3.923677 2.167481 3.435435 5.856634 2.768302 3.592726 4.902940 4.333519 4.337373 0.000000 2.789126 6.171514 4.715916 5.881024 5.285725 3.445677 5.407194 2.171588 3.921294 1.093741 3.455528 2.193189 2.589086 5.873151 6.874095 6.007707 4.831955 2.490056 5.017301 0.000000 2.558289 6.196693 4.734280 5.305346 5.895481 3.457161 5.429728 3.913475 2.187003 3.438023 1.093987 2.166552 4.020708 4.848803 6.030724 6.889895 5.881895 5.009728 2.520260 4.348198 0.000000 2.134259 8.290878 6.638609 7.565949 7.209534 5.203801 7.478355 4.232089 5.133937 2.879023 4.102647 2.781352 1.107466 7.263707 8.598415 8.067929 6.628048 4.757555 6.137408 2.380957 4.527057 0.000000 2.133609 7.719732 6.616939 7.800652 7.460555 5.194134 7.126181 4.226128 5.119711 2.877755 4.090163 2.774921 1.107303 7.687584 8.739177 8.225602 7.099163 4.752133 6.119361 2.387932 4.512332 1.809920 0.000000 2.048062 9.001629 7.627114 8.593704 8.454432 6.122701 8.309395 5.367539 5.714126 3.962608 4.429454 3.327563 1.099476 8.262731 9.553526 9.342662 8.018300 6.056185 6.596516 3.682859 4.483065 1.804478 1.804497 0.000000 C11H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,8,9,10,11,4,5,7,6,12,3,2,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.2,9.3,10.3,12.1/rA:24ON1CCCC3C2C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3s4;s3;s2s3;s6;s6;s8;s9;s1s10s11;s1;s4;s4;s5;s5;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9085760 0.3884613 0.3847065 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= 5050 NPrTT= 25957 LenC2= 4687 LenP2D= 16325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.70D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.766543260869 -554.796869725263 -0.030326464394 -554.858239822376 -0.061370097113 -554.640327366003 0.217912456373 -554.922428580637 -0.282101214634 -554.936622883777 -0.014194303140 -554.937433904565 -0.000811020788 -554.937513496054 -0.000079591489 -554.937517842033 -0.000004345979 -554.937560619867 -0.000042777834 -554.937558920666 0.000001699201 -554.937560928927 -0.000002008261 -554.937560929796 -0.000000000868 -554.937560961267 -0.000000031471 -554.937560964369 -0.000000003103 -554.937560964428 -0.000000000058 -554.937560964433 -0.000000000005 -554.937560964427 0.000000000006 -554.937560964 18 5.521027072426e+02 -2.703389112223e+03 8.901034228924e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 4160749568 MDV= 4093048273 LenX= 4093048273 LenY= 4093024728 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.50D-15 1.33D-09 XBig12= 2.85D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.50D-15 1.33D-09 XBig12= 9.61D+01 1.99D+00. 72 vectors produced by pass 2 Test12= 6.50D-15 1.33D-09 XBig12= 5.84D-01 8.78D-02. 72 vectors produced by pass 3 Test12= 6.50D-15 1.33D-09 XBig12= 2.00D-04 1.66D-03. 49 vectors produced by pass 4 Test12= 6.50D-15 1.33D-09 XBig12= 3.96D-08 2.88D-05. 4 vectors produced by pass 5 Test12= 6.50D-15 1.33D-09 XBig12= 3.13D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 6.50D-15 1.33D-09 XBig12= 7.28D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.807 -0.980 106.397 -2.534 5.860 94.421 280.073 7.000 211.563 -9.219 17.786 175.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.400S 2017-06-14T05:39:46.000+02:00 -18.80050 -14.00651 -9.97402 -9.96486 -9.95767 -9.94290 -9.92673 -9.92651 -9.92525 -9.91813 -9.91633 -9.91631 -9.91158 -0.97631 -0.83817 -0.81156 -0.78104 -0.69960 -0.68835 -0.64827 -0.60568 -0.57172 -0.55326 -0.54251 -0.49612 -0.47852 -0.45671 -0.43793 -0.41980 -0.41378 -0.40207 -0.38668 -0.37962 -0.34841 -0.34803 -0.34551 -0.33339 -0.31985 -0.31668 -0.29608 -0.28734 -0.28081 -0.27378 -0.25408 -0.23733 -0.20121 -0.04989 -0.04429 -0.01089 -0.00376 0.03677 0.06458 0.07129 0.08230 0.08607 0.09250 0.10488 0.11453 0.11963 0.13670 0.14262 0.14927 0.16185 0.16849 0.17040 0.18874 0.19263 0.20446 0.21900 0.22475 0.23929 0.25142 0.25314 0.25762 0.26706 0.28097 0.28279 0.28739 0.29058 0.30526 0.31431 0.32196 0.34167 0.35608 0.35853 0.36329 0.37077 0.38909 0.39340 0.39757 0.40134 0.41333 0.42039 0.42392 0.43508 0.44984 0.46482 0.46821 0.47939 0.50824 0.51939 0.53954 0.57546 0.59727 0.60697 0.61847 0.64965 0.67719 0.69127 0.72342 0.75251 0.76936 0.78010 0.79310 0.82937 0.85692 0.88581 0.90824 0.92144 0.94287 0.97055 0.98308 1.03693 1.04039 1.04793 1.06855 1.07942 1.10118 1.12277 1.12475 1.15630 1.18686 1.19861 1.26042 1.26737 1.32686 1.36302 1.47709 1.77592 22.27673 22.47895 22.50542 22.52498 22.56701 22.57515 22.60361 22.64393 22.65316 22.70986 22.77758 31.49068 41.55050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C H H H H H H H H H H H -0.263138 -0.019728 0.114278 -0.527526 -0.525417 0.446443 -0.206576 -0.416109 -0.390291 -0.349516 -0.348597 0.322393 -0.538161 0.254508 0.259198 0.259200 0.253381 0.241858 0.245616 0.242306 0.253003 0.221021 0.224184 0.247672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.263138 -0.019728 0.114278 -0.013820 -0.012836 0.446443 -0.206576 -0.174252 -0.144675 -0.107210 -0.095594 0.322393 0.154716 0.00000 1.10707171e+00 1.07983326e-01 -1.60223423e+00 1.69807321e+02 -9.79825853e-01 1.06397430e+02 -2.53387060e+00 5.85965367e+00 9.44211303e+01 -2.3813 -0.0011 -0.0007 -0.0007 8.8084 11.6258 26.8129 57.8618 105.3411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7431 57.8539 105.3411 131.9189 153.6111 206.5383 213.9776 242.5435 251.9155 334.9518 394.4210 408.7759 416.1721 477.3872 518.1801 568.6675 576.8449 595.7724 632.3444 735.3588 764.1207 795.5048 816.4843 835.5561 854.1586 864.3528 934.3819 947.1683 953.4337 966.9960 987.6664 1002.4632 1065.9085 1083.0542 1101.9498 1113.3197 1113.9776 1156.9088 1172.1265 1179.0146 1230.9990 1256.2828 1299.6379 1314.2306 1367.4811 1417.8184 1437.8888 1443.1324 1464.2449 1467.9563 1473.0373 1504.7340 1580.6348 1623.1307 2177.4921 2961.0941 3049.5070 3105.3143 3113.8889 3128.8460 3133.1541 3136.4027 3167.0532 3170.6476 3208.9711 3225.2417 4.2110 4.9870 4.2989 4.0923 4.8909 2.1013 2.6101 2.1004 2.0039 6.6803 4.7456 4.3954 2.9692 4.1449 3.4466 3.8515 5.3178 5.7374 6.7936 3.7667 3.6279 1.2104 1.3285 1.5659 2.0136 8.6367 2.1141 1.2436 1.8007 1.3608 8.2988 2.8346 1.1799 1.3459 2.3007 1.2900 1.3136 1.3241 1.3145 1.2122 3.1924 3.9307 1.3134 3.4180 5.8510 3.8655 1.1706 1.0843 1.2248 1.0498 1.0719 2.6021 7.3522 6.4196 12.5974 1.0331 1.1040 1.0507 1.0625 1.0990 1.0896 1.0893 1.0940 1.0958 1.1182 1.1163 0.0018 0.0098 0.0281 0.0420 0.0680 0.0528 0.0704 0.0728 0.0749 0.4416 0.4350 0.4327 0.3030 0.5566 0.5453 0.7338 1.0426 1.1998 1.6005 1.2001 1.2480 0.4513 0.5218 0.6441 0.8656 3.8017 1.0875 0.6573 0.9644 0.7497 4.7696 1.6783 0.7898 0.9302 1.6460 0.9420 0.9604 1.0442 1.0640 0.9928 2.8503 3.6550 1.3070 3.4783 6.4465 4.5783 1.4259 1.3305 1.5472 1.3329 1.3703 3.4713 10.8225 9.9648 35.1919 5.3371 6.0490 5.9697 6.0699 6.3389 6.3020 6.3132 6.4651 6.4903 6.7845 6.8414 1.8560 2.1488 6.1507 0.4579 1.7783 1.3640 1.0165 1.3046 2.3902 4.2871 0.9093 1.1465 0.0058 2.0898 10.0590 31.5426 0.8019 10.3547 1.0445 5.1935 4.0590 2.0185 15.9945 43.0179 2.1849 3.7610 13.0050 2.5520 8.4206 0.1726 46.4468 8.4237 17.7924 12.3200 3.2755 3.3936 5.4022 1.3325 0.1179 60.5857 173.7160 6.7337 4.2663 34.8104 9.1974 4.1967 8.5068 11.8810 7.4876 14.1391 50.3725 106.6799 9.3691 60.2015 35.9727 63.8254 47.0386 9.1778 2.7062 27.8515 5.4139 10.5521 13.6232 3.0429 0.0235 14.6061 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.06 -0.05 0.23 0.08 0.00 -0.03 -0.02 0.03 -0.08 -0.13 0.02 -0.14 0.00 0.00 -0.03 0.00 -0.02 0.11 0.04 0.02 0.04 -0.15 -0.02 -0.10 0.17 0.02 0.06 -0.14 -0.02 -0.10 0.19 0.00 -0.02 0.03 0.02 0.07 -0.11 0.04 -0.13 -0.19 0.02 -0.03 -0.17 0.01 -0.13 0.05 0.02 -0.23 0.02 0.04 0.10 -0.28 -0.03 -0.16 0.29 0.04 0.12 -0.26 -0.04 -0.15 0.32 0.01 0.24 -0.15 0.04 -0.02 -0.26 0.01 0.06 -0.06 -0.03 -0.05 0.10 0.29 -0.01 0.11 -0.01 0.01 -0.04 -0.12 -0.02 0.02 -0.12 -0.03 0.02 -0.01 0.06 -0.14 0.13 0.00 0.03 -0.01 0.09 -0.20 -0.02 0.02 -0.07 -0.01 0.06 -0.15 -0.02 0.00 -0.01 -0.02 0.01 -0.03 -0.03 -0.11 0.26 -0.18 -0.01 -0.04 -0.09 -0.05 0.10 -0.10 -0.06 0.11 -0.19 -0.01 -0.04 0.00 0.11 -0.27 -0.02 0.01 -0.03 -0.01 0.08 -0.19 -0.03 -0.03 0.06 0.14 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