Gaussian 09 GINC-KIMIK2097 CBGUSER 000138864 EM64L-G09RevD.01 11-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:10,7,8,5,6,2,3,9,4,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s5;s6;s7s8;s9;s1;s2;s2;s3;s3;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17964.inp" -scrdir="/scratch/" chk=000138864.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 000138864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 2 3 4 11 3 12 13 14 15 5 6 7 16 8 17 9 18 9 19 10 20 21 22 1.4968 1.497 1.4899 1.0879 1.5007 1.0836 1.0834 1.0834 1.0837 1.3948 1.3949 1.3948 1.0868 1.395 1.0869 1.395 1.0868 1.395 1.0868 1.4911 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 3 4 1 1 3 3 12 1 1 2 2 14 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 9 9 9 20 20 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 11 4 11 11 12 13 12 13 13 14 15 14 15 15 5 6 6 7 16 16 8 17 17 9 18 18 9 19 19 8 10 10 20 21 22 21 22 22 119.2709 115.686 119.1942 115.6919 115.5761 117.7642 119.7798 117.6782 117.2424 114.0506 119.7822 117.7653 117.2321 117.688 114.0541 119.9977 119.9945 120.0078 119.9938 120.7992 119.2063 120.0024 120.7941 119.2029 120.0089 119.3153 120.6758 119.9942 119.3136 120.6922 119.9928 119.9935 120.0137 111.1591 111.1374 110.0736 106.9793 108.6875 108.7024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 11 4 4 11 11 2 2 3 3 11 11 12 12 13 13 1 1 6 6 1 1 5 5 4 4 16 16 4 4 17 17 5 5 18 18 6 6 19 19 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 13 12 13 14 15 14 15 5 6 5 6 5 6 14 15 14 15 7 16 7 16 8 17 8 17 9 18 9 18 9 19 9 19 8 10 8 10 7 10 7 10 20 21 22 20 21 22 143.5838 -2.71 -1.3762 -147.6701 2.8551 -143.4524 147.6997 1.3922 -54.9411 125.1318 -125.0604 55.0124 90.0559 -89.8712 -141.9668 0.0082 0.0025 141.9775 -179.9211 -0.1964 0.0061 179.7307 179.9251 0.2015 -0.002 -179.7256 -0.004 -179.9343 -179.733 0.3367 -0.004 179.9393 179.7239 -0.3327 -0.002 -179.9426 179.9273 -0.0133 0.0061 179.9466 -179.9365 0.004 -149.8226 -30.786 89.698 30.2369 149.2734 -90.2426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3437 LenP2D= 12330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.17D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00883 0.00900 0.01596 0.01683 0.02076 0.02080 0.02156 0.02156 0.02156 0.02157 0.02160 0.02166 0.02590 0.02960 0.03143 0.03256 0.04037 0.07150 0.07276 0.09056 0.10596 0.10948 0.15407 0.16000 0.16000 0.16000 0.16000 0.16011 0.16022 0.16164 0.16691 0.17331 0.22000 0.22958 0.24410 0.24978 0.24994 0.27173 0.28948 0.31938 0.33380 0.34161 0.34206 0.34315 0.34777 0.35077 0.35177 0.35184 0.35188 0.35277 0.35554 0.35561 0.35585 0.35988 0.42100 0.42714 0.46165 0.46464 0.46487 0.50523 RFO step: Lambda=-1.29793382D-06. 1 2 3 0.00139472 0.00000197 0.00000000 0.00000187 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 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.90485 2.90490 2.84890 2.07589 2.90792 2.06791 2.06844 2.06844 2.06791 2.67950 2.67946 2.66845 2.07280 2.66852 2.07280 2.68127 2.07393 2.68120 2.07391 2.87184 2.08733 2.08738 2.09329 2.11071 2.01196 2.11069 2.01193 1.99007 2.06773 2.05289 2.06257 2.05110 1.99814 2.05282 2.06774 2.05108 2.06261 1.99818 2.11112 2.11108 2.06027 2.11110 2.07812 2.09397 2.11109 2.07814 2.09395 2.11361 2.08790 2.08168 2.11361 2.08790 2.08167 2.05668 2.11310 2.11322 1.94558 1.94561 1.93985 1.88604 1.87169 1.87157 2.47582 -0.04929 -0.03548 -2.56058 0.04933 -2.47575 2.56055 0.03548 -0.96749 2.21548 -2.21362 0.96935 1.55108 -1.54914 -2.51373 0.00002 -0.00009 2.51367 -3.10196 0.03897 -0.00057 3.14036 3.10196 -0.03902 0.00057 -3.14040 -0.00211 3.13932 3.14015 -0.00160 0.00210 -3.13933 -3.14011 0.00164 0.00465 -3.11623 -3.13678 0.02552 -0.00465 3.11624 3.13679 -0.02551 -2.64106 -0.53183 1.55508 0.52192 2.63114 -1.56513 -0.00017 -0.00017 -0.00007 -0.00004 -0.00004 -0.00011 -0.00009 -0.00009 -0.00011 0.00004 0.00003 0.00009 -0.00004 0.00009 -0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00004 -0.00006 -0.00006 -0.00002 0.00010 -0.00018 0.00009 -0.00018 0.00008 0.00003 -0.00014 -0.00003 -0.00004 0.00012 -0.00014 0.00003 -0.00004 -0.00003 0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00002 -0.00010 -0.00004 -0.00004 -0.00004 -0.00010 -0.00005 -0.00011 0.00010 0.00004 0.00011 0.00005 0.00008 0.00006 -0.00007 -0.00008 0.00001 -0.00001 -0.00012 0.00000 0.00000 0.00012 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00054 0.00052 -0.00053 -0.00002 -0.00001 -0.00012 -0.00007 -0.00007 -0.00012 0.00001 0.00001 -0.00027 -0.00005 -0.00027 -0.00005 -0.00007 -0.00003 -0.00006 -0.00003 -0.00025 -0.00014 -0.00014 0.00002 0.00066 -0.00051 0.00066 -0.00050 -0.00013 0.00017 -0.00072 -0.00015 -0.00094 0.00096 -0.00071 0.00015 -0.00094 -0.00015 0.00095 0.00014 0.00015 -0.00032 0.00015 -0.00045 0.00030 0.00015 -0.00045 0.00030 0.00015 0.00019 -0.00034 0.00015 0.00019 -0.00035 -0.00028 0.00014 0.00013 0.00018 0.00018 -0.00017 0.00031 -0.00026 -0.00027 -0.00025 -0.00125 -0.00023 -0.00122 0.00125 0.00026 0.00123 0.00024 -0.00021 0.00050 -0.00051 0.00020 -0.00037 0.00034 -0.00009 0.00002 0.00003 0.00014 0.00064 0.00099 -0.00005 0.00030 -0.00063 -0.00098 0.00005 -0.00030 0.00017 -0.00017 -0.00019 -0.00053 -0.00017 0.00017 0.00018 0.00052 -0.00028 -0.00012 0.00006 0.00022 0.00028 0.00012 -0.00006 -0.00022 -0.00043 0.00023 -0.00010 -0.00025 0.00040 0.00007 -0.00072 -0.00073 -0.00026 -0.00002 0.00058 -0.00027 -0.00015 -0.00016 -0.00027 0.00017 0.00016 0.00016 -0.00003 0.00016 -0.00003 0.00015 -0.00006 0.00015 -0.00006 0.00003 -0.00008 -0.00008 0.00002 0.00093 -0.00158 0.00094 -0.00159 0.00056 -0.00087 -0.00086 0.00118 -0.00097 0.00103 -0.00084 -0.00087 -0.00094 0.00115 0.00102 -0.00009 -0.00009 0.00021 -0.00011 0.00010 0.00001 -0.00011 0.00010 0.00001 -0.00010 -0.00001 0.00012 -0.00010 -0.00002 0.00012 0.00021 -0.00010 -0.00010 0.00024 0.00024 0.00024 -0.00066 -0.00006 -0.00006 -0.00273 -0.00190 -0.00272 -0.00189 0.00186 0.00267 0.00185 0.00266 0.00120 0.00014 -0.00025 -0.00131 0.00048 -0.00058 -0.00237 -0.00002 0.00001 0.00236 -0.00024 -0.00069 0.00078 0.00034 0.00024 0.00069 -0.00079 -0.00034 -0.00049 -0.00002 -0.00004 0.00043 0.00050 0.00002 0.00004 -0.00044 0.00017 -0.00022 -0.00030 -0.00069 -0.00017 0.00022 0.00031 0.00070 0.00040 -0.00010 0.00015 -0.00001 -0.00051 -0.00026 -0.00019 -0.00020 -0.00079 -0.00003 0.00056 -0.00039 -0.00022 -0.00023 -0.00039 0.00017 0.00017 -0.00011 -0.00008 -0.00011 -0.00008 0.00008 -0.00008 0.00009 -0.00008 -0.00022 -0.00021 -0.00021 0.00003 0.00159 -0.00209 0.00160 -0.00210 0.00043 -0.00071 -0.00159 0.00103 -0.00191 0.00199 -0.00155 -0.00072 -0.00188 0.00100 0.00197 0.00006 0.00006 -0.00011 0.00004 -0.00035 0.00031 0.00004 -0.00035 0.00031 0.00005 0.00018 -0.00023 0.00005 0.00018 -0.00023 -0.00007 0.00004 0.00003 0.00042 0.00043 0.00007 -0.00034 -0.00032 -0.00033 -0.00298 -0.00315 -0.00295 -0.00311 0.00311 0.00292 0.00308 0.00290 0.00099 0.00064 -0.00076 -0.00111 0.00011 -0.00024 -0.00246 -0.00001 0.00004 0.00249 0.00039 0.00030 0.00074 0.00064 -0.00040 -0.00029 -0.00074 -0.00064 -0.00032 -0.00019 -0.00022 -0.00010 0.00033 0.00019 0.00022 0.00009 -0.00012 -0.00034 -0.00024 -0.00047 0.00011 0.00034 0.00025 0.00048 -0.00003 0.00012 0.00005 -0.00026 -0.00011 -0.00019 2.90466 2.90470 2.84810 2.07586 2.90849 2.06752 2.06822 2.06821 2.06752 2.67967 2.67963 2.66834 2.07272 2.66840 2.07272 2.68135 2.07384 2.68129 2.07383 2.87162 2.08711 2.08717 2.09333 2.11230 2.00987 2.11229 2.00984 1.99050 2.06702 2.05130 2.06360 2.04919 2.00012 2.05127 2.06702 2.04919 2.06361 2.00015 2.11118 2.11114 2.06016 2.11114 2.07776 2.09428 2.11113 2.07779 2.09427 2.11366 2.08807 2.08145 2.11367 2.08808 2.08144 2.05661 2.11314 2.11325 1.94601 1.94604 1.93992 1.88570 1.87137 1.87124 2.47284 -0.05243 -0.03843 -2.56370 0.05243 -2.47282 2.56363 0.03838 -0.96650 2.21612 -2.21438 0.96824 1.55119 -1.54937 -2.51619 0.00002 -0.00005 2.51616 -3.10156 0.03927 0.00017 3.14100 3.10156 -0.03931 -0.00017 -3.14104 -0.00243 3.13913 3.13993 -0.00170 0.00243 -3.13914 -3.13989 0.00172 0.00454 -3.11658 -3.13702 0.02505 -0.00454 3.11658 3.13704 -0.02504 -2.64108 -0.53170 1.55513 0.52165 2.63103 -1.56532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000063 0.005781 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.511754e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 2 3 4 11 3 12 13 14 15 5 6 7 16 8 17 9 18 9 19 10 20 21 22 1.5372 1.5372 1.5076 1.0985 1.5388 1.0943 1.0946 1.0946 1.0943 1.4179 1.4179 1.4121 1.0969 1.4121 1.0969 1.4189 1.0975 1.4188 1.0975 1.5197 1.1046 1.1046 1.1077 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 3 4 1 1 3 3 12 1 1 2 2 14 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 9 9 9 20 20 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 11 4 11 11 12 13 12 13 13 14 15 14 15 15 5 6 6 7 16 16 8 17 17 9 18 18 9 19 19 8 10 10 20 21 22 21 22 22 120.9347 115.2765 120.9335 115.2752 114.0227 118.4722 117.6219 118.1766 117.5193 114.4849 117.6179 118.4725 117.518 118.1789 114.4872 120.9585 120.9558 118.0448 120.9569 119.0674 119.9757 120.9566 119.0687 119.9747 121.1009 119.6276 119.2715 121.1011 119.6278 119.2711 117.8391 121.0714 121.0786 111.4737 111.4752 111.1453 108.0621 107.2399 107.2329 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 11 11 4 4 11 11 2 2 3 3 11 11 12 12 13 13 1 1 6 6 1 1 5 5 4 4 16 16 4 4 17 17 5 5 18 18 6 6 19 19 7 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 12 13 12 13 14 15 14 15 5 6 5 6 5 6 14 15 14 15 7 16 7 16 8 17 8 17 9 18 9 18 9 19 9 19 8 10 8 10 7 10 7 10 20 21 22 20 21 141.8539 -2.8239 -2.0329 -146.7106 2.8263 -141.85 146.7089 2.0326 -55.4333 126.9377 -126.8311 55.5399 88.8701 -88.7589 -144.0262 0.0012 -0.0049 144.0225 -177.7289 2.233 -0.0327 179.9293 177.7292 -2.2355 0.0329 -179.9318 -0.1209 179.8698 179.9175 -0.0918 0.1205 -179.8706 -179.9152 0.0938 0.2666 -178.5471 -179.7241 1.4622 -0.2664 178.5472 179.7247 -1.4617 -151.3213 -30.4713 89.0997 29.9035 150.7535 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:10,7,8,5,6,2,3,9,4,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s5;s6;s7s8;s9;s1;s2;s2;s3;s3;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496784 0.000000 1.496999 1.500702 0.000000 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1.787952 0.000000 6.378093 7.145206 7.146132 4.890873 4.353786 4.356758 3.088010 3.092159 2.179705 1.107724 7.026194 8.122520 6.721251 6.722800 8.123860 5.185323 5.189741 3.193591 3.200753 1.781116 1.781058 0.000000 3.8727593 0.7289133 0.6418403 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3423 LenP2D= 12216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.98D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.469645342806 -387.549258539443 -0.079613196637 -387.678728855674 -0.129470316231 -387.678757861620 -0.000029005946 -387.679621310059 -0.000863448438 -387.679630464652 -0.000009154594 -387.679635507337 -0.000005042685 -387.679534088087 0.000101419250 -387.679534373947 -0.000000285861 -387.679534332232 0.000000041715 -387.679534435105 -0.000000102873 -387.679534439958 -0.000000004854 -387.679534440139 -0.000000000181 -387.679534440139 -0.000000000001 -387.679534440144 -0.000000000005 -387.679534440 15 3.862612861665e+02 -1.870024305288e+03 6.108032735501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31103074. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.24040006e-02 -2.74786919e-04 1.92986677e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017117260 0.000150890 -0.012720707 0.015597905 -0.022899756 0.007759679 0.015634708 0.022860833 0.007720127 0.017642054 -0.000025019 -0.004767530 -0.002886828 -0.009808805 -0.000072631 -0.002849823 0.009851810 -0.000085945 0.003259802 -0.008685457 -0.000548628 0.003349708 0.008685311 -0.000592763 -0.014583474 0.000020271 -0.000184637 -0.009003938 0.000078075 -0.002019445 0.000793842 0.000021683 -0.006520991 0.006034596 -0.004618238 -0.001409337 -0.004971028 -0.004274479 0.003863155 -0.004998137 0.004261809 0.003833028 0.006017659 0.004596537 -0.001367580 0.005807968 -0.004006750 -0.000372754 0.005768455 0.003936362 -0.000360209 -0.005292389 -0.004735914 0.000370666 -0.005277587 0.004688730 0.000373798 -0.003625181 0.005423259 0.000088361 -0.003686532 -0.005471221 0.000035791 -0.005614519 -0.000049931 0.006978553 0.022899756 0.007555738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.687678562773 -387.687707532152 -0.000028969379 -387.687707062835 0.000000469317 -387.687708042667 -0.000000979832 -387.687708082522 -0.000000039855 -387.687708089019 -0.000000006497 -387.687708089411 -0.000000000392 -387.687708089427 -0.000000000016 -387.687708089433 -0.000000000006 -387.687708089 9 3.855490678898e+02 -1.851050150975e+03 6.017431873060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31100037. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -9.909067 -9.906661 -9.905504 -9.896317 -9.896291 -9.895769 -9.895747 -9.895733 -9.895683 -9.888590 -0.785144 -0.761548 -0.692395 -0.665231 -0.619269 -0.545080 -0.542972 -0.526284 -0.500257 -0.451351 -0.428794 -0.406252 -0.401403 -0.383742 -0.367781 -0.363104 -0.336651 -0.331931 -0.316507 -0.308104 -0.291114 -0.290609 -0.257861 -0.247120 -0.218077 -0.202125 -0.031236 -0.028344 0.087758 0.088088 0.097681 0.099834 0.102657 0.106951 0.122391 0.139652 0.149143 0.160319 0.162200 0.164075 0.180746 0.187742 0.202356 0.214812 0.222074 0.233563 0.252479 0.254735 0.261078 0.275842 0.284171 0.289195 0.294592 0.295788 0.301064 0.324292 0.343159 0.345875 0.356363 0.375833 0.381488 0.383390 0.398080 0.406226 0.416987 0.422895 0.423635 0.442409 0.443503 0.453781 0.458412 0.485874 0.494144 0.524196 0.524806 0.591151 0.620171 0.639157 0.671024 0.724722 0.757577 0.758491 0.788348 0.892303 0.900584 0.920563 0.943798 0.981357 0.991697 1.002938 1.020286 1.053001 1.062397 1.083968 1.085500 1.137484 1.161792 1.192109 1.198433 1.255692 1.259117 1.331364 1.359940 1.469067 22.316841 22.511266 22.548240 22.585967 22.614366 22.617686 22.652969 22.674864 22.720920 22.794755 15.956728 15.957445 15.955596 15.953658 15.956123 15.958826 15.954234 15.955186 15.957031 15.956229 1.451923 1.480706 1.526579 1.598259 1.481573 1.356494 1.511257 1.402877 1.313901 0.973633 1.045255 1.252330 1.311034 1.208252 0.922323 1.191220 1.136354 1.272746 1.051209 1.037845 1.329321 1.416293 1.239301 1.351928 1.127177 1.223688 1.344048 1.427314 1.144299 1.278442 1.134733 1.387721 1.091363 1.151783 1.054469 1.152202 1.226024 1.284065 1.219615 1.215405 0.881034 1.177736 0.917677 1.040410 1.197451 1.009696 1.443496 0.944770 1.002353 1.582601 1.525880 0.927146 1.248818 1.530815 1.293491 1.581741 1.378179 1.125358 1.231818 1.867510 2.069146 2.254896 2.257791 1.977441 1.991915 2.357696 1.946451 2.073536 2.128700 1.812782 2.047871 1.681497 1.785974 2.223875 1.609645 2.061118 2.506914 3.522198 2.125630 2.234325 1.838440 2.223976 2.277673 3.007759 2.893054 3.001448 2.984817 3.055235 3.140542 2.971951 2.870541 3.018235 2.610730 2.673743 2.630083 2.611154 2.460326 2.502395 2.676139 2.821852 2.553368 2.745098 2.724601 2.920686 57.412288 57.423671 57.410064 57.408922 57.400291 57.378231 57.387484 57.380321 57.397308 57.382228 3.855490678898D+02 PT311.300S 2017-07-11T15:48:50.000+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 C C C C C C C C C C H H H H H H H H H H H H -0.275913 -0.524037 -0.523911 0.495693 -0.436613 -0.436233 -0.407191 -0.408292 0.462597 -0.812879 0.259502 0.240147 0.239377 0.239467 0.240118 0.247663 0.247568 0.235652 0.235677 0.223101 0.223171 0.235335 0.00000 -9.89577 -9.89575 -9.89573 -9.89568 -9.88859 -0.78514 -0.76155 -0.69240 -0.66523 -0.61927 -0.54508 -0.54297 -0.52628 -0.50026 -0.45135 -0.42879 -0.40625 -0.40140 -0.38374 -0.36778 -0.36310 -0.33665 -0.33193 -0.31651 -0.30810 -0.29111 -0.29061 -0.25786 -0.24712 -0.21808 -0.20212 -0.03124 -0.02834 0.08776 0.08809 0.09768 0.09983 0.10266 0.10695 0.12239 0.13965 0.14914 0.16032 0.16220 0.16408 0.18075 0.18774 0.20236 0.21481 0.22207 0.23356 0.25248 0.25473 0.26108 0.27584 0.28417 0.28919 0.29459 0.29579 0.30106 0.32429 0.34316 0.34588 0.35636 0.37583 0.38149 0.38339 0.39808 0.40623 0.41699 0.42289 0.42364 0.44241 0.44350 0.45378 0.45841 0.48587 0.49414 0.52420 0.52481 0.59115 0.62017 0.63916 0.67102 0.72472 0.75758 0.75849 0.78835 0.89230 0.90058 0.92056 0.94380 0.98136 0.99170 1.00294 1.02029 1.05300 1.06240 1.08397 1.08550 1.13748 1.16179 1.19211 1.19843 1.25569 1.25912 1.33136 1.35994 1.46907 22.31684 22.51127 22.54824 22.58597 22.61437 22.61769 22.65297 22.67486 22.72092 22.79476 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 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 -9.90907 -9.90666 -9.90550 -9.89632 -9.89629 -9.89577 -9.89575 -9.89573 -9.89568 -9.88859 -0.78514 -0.76155 -0.69240 -0.66523 -0.61927 -0.54508 -0.54297 -0.52628 -0.50026 -0.45135 -0.42879 -0.40625 -0.40140 -0.38374 -0.36778 -0.36310 -0.33665 -0.33193 -0.31651 -0.30810 -0.29111 -0.29061 -0.25786 -0.24712 -0.21808 -0.20212 -0.03124 -0.02834 0.08776 0.08809 0.09768 0.09983 0.10266 0.10695 0.12239 0.13965 0.14914 0.16032 0.16220 0.16408 0.18075 0.18774 0.20236 0.21481 0.22207 0.23356 0.25248 0.25473 0.26108 0.27584 0.28417 0.28919 0.29459 0.29579 0.30106 0.32429 0.34316 0.34588 0.35636 0.37583 0.38149 0.38339 0.39808 0.40623 0.41699 0.42289 0.42364 0.44241 0.44350 0.45378 0.45841 0.48587 0.49414 0.52420 0.52481 0.59115 0.62017 0.63916 0.67102 0.72472 0.75758 0.75849 0.78835 0.89230 0.90058 0.92056 0.94380 0.98136 0.99170 1.00294 1.02029 1.05300 1.06240 1.08397 1.08550 1.13748 1.16179 1.19211 1.19843 1.25569 1.25912 1.33136 1.35994 1.46907 22.31684 22.51127 22.54824 22.58597 22.61437 22.61769 22.65297 22.67486 22.72092 22.79476 -0.00117 0.59960 -0.03184 0.00004 0.00051 -0.00375 0.00003 0.00029 0.00000 0.00011 -0.07165 0.04195 0.00283 0.00001 -0.02552 -0.00019 -0.06762 0.00000 -0.05014 -0.01206 -0.01008 -0.00001 0.01185 0.01849 -0.00044 0.00000 0.00000 0.00426 0.00000 -0.01108 -0.00025 -0.01401 -0.00804 0.00000 0.00000 -0.00001 0.00001 -0.00092 -0.00021 0.01889 0.01360 0.00020 -0.00209 -0.06524 -0.03345 0.01332 -0.02070 -0.00012 0.00606 -0.00011 0.00456 0.00000 0.00002 0.03702 0.01665 0.00003 0.00235 -0.01387 -0.00004 -0.00001 0.01237 -0.00387 0.00002 -0.00419 0.00656 0.00007 0.01067 0.00018 -0.00005 0.00007 -0.02109 0.05869 -0.00023 -0.00002 0.00656 0.00021 -0.01613 -0.00042 -0.05497 -0.02877 -0.00482 0.00013 -0.00651 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0.24884 1.17440 0.81401 0.75103 0.56032 0.92087 0.92991 0.75942 0.09643 0.16742 0.24882 1.17440 0.81406 0.75105 0.54737 0.91881 0.92443 0.76735 0.09859 0.13447 0.25371 1.17440 0.81406 0.75107 0.54730 0.91881 0.92441 0.76733 0.09927 0.13471 0.25379 1.17443 0.81408 0.75802 0.39064 0.89499 0.91613 0.75740 -0.12313 -0.22482 0.20546 1.17420 0.81433 0.72370 0.72847 0.87303 0.93287 0.92317 0.15090 0.25281 0.23326 0.51460 0.23442 0.51401 0.25284 0.51244 0.25518 0.51243 0.25517 0.51401 0.25281 0.51583 0.24602 0.51583 0.24604 0.51657 0.25728 0.51657 0.25726 0.51021 0.26644 0.51016 0.26643 0.50711 0.25882 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 C C C C C C C C C C H H H H H H H H H H H H -0.278778 -0.501779 -0.501737 0.475508 -0.422815 -0.422620 -0.384246 -0.385141 0.436816 -0.806733 0.250986 0.233147 0.232386 0.232395 0.233172 0.238150 0.238134 0.226157 0.226171 0.223353 0.223405 0.234070 0.00000 -6.70938320e-02 -3.20805572e-04 1.47930424e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1705 -0.0008 0.0376 0.1746 -53.9386 -56.2805 -62.9674 0.0047 -2.5437 -0.0023 3.7903 1.4483 -5.2386 0.0047 -2.5437 -0.0023 -10.8578 -0.0063 -3.0956 -3.4005 -0.0060 -7.3937 3.2522 -0.0115 -0.7371 -0.0019 -1919.0173 -366.6869 -124.0531 -0.0105 -44.6024 -0.1122 0.0017 -9.5410 -0.0029 -371.6087 -357.4691 -92.9103 0.0146 4.1015 0.0337 0 -387.6877081 4.856E-9 1.319E-4 2.8179651,1.0768055,-3.8947706,0.0034591,-1.8911794,-0.0017416 C01 [X(C10H12)] -0.0670938 -0.0003208 0.014793 @ -0.000321187 -0.000001144 0.000600716 0.000255456 -0.000222928 -0.000181479 0.000244880 0.000221521 -0.000177519 0.000075025 0.000001313 -0.000222544 0.000087720 -0.000072891 0.000024343 0.000089340 0.000071984 0.000026344 -0.000104942 -0.000060639 -0.000015994 -0.000104477 0.000062252 -0.000017466 0.000029958 -0.000002676 0.000046440 0.000056865 0.000000208 -0.000037879 0.000257946 0.000000558 0.000109385 -0.000127346 0.000063189 -0.000040722 -0.000116418 0.000220585 -0.000034169 -0.000112897 -0.000218337 -0.000034936 -0.000125242 -0.000063706 -0.000040802 -0.000008646 0.000042673 -0.000002827 -0.000008380 -0.000042020 -0.000002438 0.000015547 0.000043321 0.000009437 0.000015966 -0.000043406 0.000010156 -0.000037641 -0.000091185 0.000007242 -0.000037518 0.000091724 0.000006917 -0.000024007 -0.000000398 -0.000032202 120.107 AuxInfo=1/0/N:10,7,8,5,6,2,3,9,4,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s5;s6;s7s8;s9;s1;s2;s2;s3;s3;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138864 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,7,8,5,6,2,3,9,4,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s5;s6;s7s8;s9;s1;s2;s2;s3;s3;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20253.inp" -scrdir="/scratch/" chk=000138864-Freq.chk nprocshared=4 mem=7GB #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 000138864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000601 0.000132 0.014077 0.003831 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.064637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 476.0701755779 124 288 124 36 36 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 22 22 22 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 0 120.107 AuxInfo=1/0/N:10,7,8,5,6,2,3,9,4,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s5;s6;s7s8;s9;s1;s2;s2;s3;s3;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537179 0.000000 1.537207 1.538806 0.000000 1.507571 2.649201 2.649209 0.000000 2.546087 3.249858 3.781935 1.417929 0.000000 2.546034 3.782509 3.250547 1.417907 2.431357 0.000000 3.845984 4.604838 4.994438 2.462596 1.412085 2.811233 0.000000 3.845973 4.994894 4.605349 2.462601 2.811232 1.412117 2.430329 0.000000 4.381400 5.355933 5.355935 2.874371 2.465165 2.465165 1.418867 1.418833 0.000000 5.901063 6.837638 6.837654 4.393868 3.860468 3.860533 2.558992 2.559053 1.519713 0.000000 1.098513 2.238678 2.238688 2.197243 3.105147 3.104331 4.372290 4.371736 4.912265 6.409207 0.000000 2.272496 1.094293 2.270606 3.547491 4.024322 4.738359 5.422029 5.971006 6.282089 7.765812 2.528347 0.000000 2.263004 1.094572 2.263293 2.838655 3.094806 3.973241 4.322950 4.989417 5.157548 6.554732 3.139519 1.840765 0.000000 2.262983 2.263277 1.094571 2.838586 3.972152 3.096058 4.988511 4.323845 5.157465 6.554675 3.139490 3.154107 2.550271 0.000000 2.272524 2.270629 1.094291 3.547486 4.738065 4.024663 5.970743 5.422302 6.282072 7.765814 2.528358 2.572273 3.154125 1.840786 0.000000 2.747090 3.042740 3.990557 2.173687 1.096879 3.425775 2.178273 3.908105 3.455427 4.736064 3.202134 3.594008 2.812116 4.353800 4.905116 0.000000 2.747035 3.991551 3.044061 2.173681 3.425787 1.096879 3.908107 2.178292 3.455415 4.736140 3.200769 4.905642 4.355528 2.814649 3.594721 4.332080 0.000000 4.719693 5.302924 5.898837 3.451451 2.175013 3.908675 1.097474 3.427385 2.177242 2.761508 5.200575 6.025969 4.904342 5.925764 6.889882 2.502672 5.005553 0.000000 4.719667 5.899518 5.303701 3.451448 3.908667 2.175039 3.427381 1.097468 2.177202 2.761613 5.199736 6.890272 5.927074 4.905784 6.026403 5.005544 2.502690 4.337894 0.000000 6.391928 7.475614 7.288866 4.913216 4.616274 4.117199 3.432434 2.724808 2.181420 1.104565 6.815239 8.413756 7.303956 6.984051 8.135226 5.567306 4.819616 3.757107 2.517746 0.000000 6.391958 7.290347 7.476262 4.913299 4.118675 4.615087 2.727013 3.430756 2.181462 1.104595 6.814208 8.136548 6.986777 7.305046 8.413807 4.821843 5.565509 2.521917 3.754325 1.787952 0.000000 6.378093 7.145206 7.146132 4.890873 4.353787 4.356759 3.088010 3.092160 2.179705 1.107724 7.026193 8.122520 6.721251 6.722800 8.123860 5.185323 5.189741 3.193592 3.200753 1.781116 1.781058 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:10,7,8,5,6,2,3,9,4,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s5;s6;s7s8;s9;s1;s2;s2;s3;s3;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.8727586 0.7289133 0.6418403 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= 3570 NPrTT= 18012 LenC2= 3423 LenP2D= 12216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.98D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.500749717420 -387.571998255263 -0.071248537843 -387.687204417889 -0.115206162626 -387.687314214805 -0.000109796916 -387.687774886336 -0.000460671530 -387.687781766601 -0.000006880266 -387.687784335073 -0.000002568472 -387.687708253063 0.000076082011 -387.687708376701 -0.000000123639 -387.687708434147 -0.000000057446 -387.687708549267 -0.000000115121 -387.687708553207 -0.000000003940 -387.687708553389 -0.000000000181 -387.687708553407 -0.000000000018 -387.687708553411 -0.000000000005 -387.687708553 15 3.855490630954e+02 -1.851050118373e+03 6.017431711462e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31099997. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31098161. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.59D-15 1.45D-09 XBig12= 2.20D+02 1.00D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.59D-15 1.45D-09 XBig12= 5.64D+01 1.45D+00. 66 vectors produced by pass 2 Test12= 4.59D-15 1.45D-09 XBig12= 2.05D-01 6.17D-02. 66 vectors produced by pass 3 Test12= 4.59D-15 1.45D-09 XBig12= 3.71D-05 9.53D-04. 35 vectors produced by pass 4 Test12= 4.59D-15 1.45D-09 XBig12= 6.31D-09 9.63D-06. 4 vectors produced by pass 5 Test12= 4.59D-15 1.45D-09 XBig12= 1.78D-13 4.64D-08. 2 vectors produced by pass 6 Test12= 4.59D-15 1.45D-09 XBig12= 1.71D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 305 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.109 0.012 103.857 -4.425 -0.001 62.201 229.950 0.031 208.764 -13.056 -0.006 99.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.800S 2017-07-12T10:27:49.000+02:00 -9.90907 -9.90666 -9.90550 -9.89632 -9.89629 -9.89577 -9.89575 -9.89573 -9.89568 -9.88859 -0.78514 -0.76155 -0.69240 -0.66523 -0.61927 -0.54508 -0.54297 -0.52628 -0.50026 -0.45135 -0.42879 -0.40625 -0.40140 -0.38374 -0.36778 -0.36310 -0.33665 -0.33193 -0.31651 -0.30810 -0.29111 -0.29061 -0.25786 -0.24712 -0.21808 -0.20212 -0.03124 -0.02834 0.08776 0.08809 0.09768 0.09983 0.10266 0.10695 0.12239 0.13965 0.14914 0.16032 0.16220 0.16408 0.18075 0.18774 0.20236 0.21481 0.22207 0.23356 0.25248 0.25473 0.26108 0.27584 0.28417 0.28919 0.29459 0.29579 0.30106 0.32429 0.34316 0.34588 0.35636 0.37583 0.38149 0.38339 0.39808 0.40623 0.41699 0.42289 0.42364 0.44241 0.44350 0.45378 0.45841 0.48587 0.49414 0.52420 0.52481 0.59115 0.62017 0.63916 0.67102 0.72472 0.75758 0.75849 0.78835 0.89230 0.90058 0.92056 0.94380 0.98136 0.99170 1.00294 1.02029 1.05300 1.06240 1.08397 1.08550 1.13748 1.16179 1.19211 1.19843 1.25569 1.25912 1.33136 1.35994 1.46907 22.31684 22.51127 22.54824 22.58597 22.61437 22.61769 22.65297 22.67486 22.72092 22.79475 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 C C C C C C C C C C H H H H H H H H H H H H -0.278778 -0.501779 -0.501737 0.475505 -0.422814 -0.422620 -0.384245 -0.385140 0.436814 -0.806733 0.250986 0.233147 0.232386 0.232395 0.233172 0.238150 0.238134 0.226156 0.226170 0.223353 0.223405 0.234070 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 -0.027792 -0.036246 -0.036169 0.475505 -0.184663 -0.184485 -0.158089 -0.158970 0.436814 -0.125905 0.00000 -6.71062656e-02 -3.15412470e-04 1.47318435e-02 1.42109259e+02 1.20871721e-02 1.03856773e+02 -4.42475810e+00 -6.13326698e-04 6.22014625e+01 -32.2754 -22.1196 -11.8665 -4.7768 -0.0004 -0.0001 0.0001 25.2326 90.2854 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 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