Gaussian 09 GINC-KIMIK2100 CBGUSER 000144313 EM64L-G09RevD.01 19-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:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3/rA:20CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32492.inp" -scrdir="/scratch/" chk=000144313.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 000144313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 2 3 3 4 5 6 6 7 7 8 8 9 10 10 3 5 11 12 4 5 13 14 4 6 7 10 8 15 9 16 9 17 18 19 20 1.4994 1.5155 1.0945 1.0944 1.4996 1.5156 1.0945 1.0945 1.4017 1.3852 1.3853 1.3373 1.3965 1.0847 1.3964 1.0847 1.4039 1.0866 1.0867 1.0845 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 11 4 4 4 5 5 13 1 1 4 2 2 3 1 1 2 3 3 8 4 4 9 6 6 9 7 7 8 5 5 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 12 11 12 12 5 13 14 13 14 14 4 6 6 3 7 7 2 10 10 8 15 15 9 16 16 9 17 17 8 18 18 19 20 20 103.3451 110.2837 110.2871 110.9226 110.9278 110.8458 103.3426 110.2804 110.2741 110.938 110.9314 110.8453 111.3379 127.6592 121.0029 111.3269 127.6676 121.0054 110.6475 124.6789 124.6736 118.3198 121.1602 120.52 118.3199 121.1545 120.5256 120.6772 119.7468 119.576 120.6747 119.7483 119.577 121.0091 121.0018 117.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 11 11 12 12 3 3 11 11 12 12 5 5 13 13 14 14 4 4 13 13 14 14 1 1 6 6 1 1 4 4 2 2 3 3 1 1 2 2 3 3 15 15 4 4 16 16 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 4 6 4 6 4 6 2 10 2 10 2 10 3 7 3 7 3 7 1 10 1 10 1 10 2 7 2 7 8 15 8 15 9 16 9 16 19 20 19 20 9 17 9 17 8 18 8 18 7 18 7 18 0.0068 179.998 118.624 -61.3848 -118.618 61.3731 0.0203 -179.9622 -118.1526 61.8649 118.1996 -61.7829 0.0421 -179.9733 118.6743 -61.3411 -118.5795 61.4052 -0.0375 179.9451 -118.2124 61.7702 118.1269 -61.8905 -0.0319 179.9823 179.9763 -0.0096 -179.9812 0.0048 0.0092 179.9952 -179.9833 0.0119 0.0001 179.9952 179.9907 -0.0073 0.0106 -179.9875 0.0003 179.9943 -179.9858 0.0082 0.0094 179.9978 -179.9857 0.0026 -0.0098 -179.9981 179.9962 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3143 LenP2D= 11570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.54D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.01168 0.01208 0.01518 0.01661 0.02075 0.02101 0.02107 0.02210 0.02213 0.02221 0.02918 0.02918 0.04019 0.05350 0.05571 0.07146 0.08694 0.08708 0.09198 0.09983 0.15746 0.16000 0.16000 0.16000 0.16001 0.16083 0.22000 0.22515 0.24047 0.24657 0.25000 0.25987 0.29873 0.30030 0.31276 0.31556 0.33984 0.34296 0.34300 0.34305 0.35203 0.35230 0.35432 0.35453 0.35456 0.35553 0.40265 0.42771 0.44676 0.46200 0.47360 0.49131 0.59552 RFO step: Lambda=-9.78734567D-06. 1 2 3 0.00119948 0.00000328 0.00000000 0.00000381 0.00000211 0.00000211 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.87959 2.90893 2.09264 2.09263 2.87962 2.90892 2.09262 2.09265 2.68214 2.66533 2.66533 2.55979 2.67667 2.07246 2.67667 2.07246 2.67681 2.07133 2.07133 2.07183 2.07184 1.81647 1.95075 1.95077 1.94177 1.94175 1.86420 1.81647 1.95084 1.95064 1.94182 1.94173 1.86421 1.93907 2.24182 2.10229 1.93905 2.24184 2.10230 1.91371 2.18474 2.18473 2.07993 2.10643 2.09682 2.07993 2.10642 2.09684 2.10096 2.09305 2.08917 2.10096 2.09305 2.08917 2.12254 2.12254 2.03811 -0.00027 3.14134 2.09711 -1.04447 -2.09764 1.04397 0.00052 -3.14104 -2.10291 1.03872 2.10396 -1.03760 0.00040 -3.14126 2.09789 -1.04377 -2.09687 1.04465 -0.00056 3.14099 -2.10413 1.03743 2.10271 -1.03892 -0.00009 3.14157 3.14150 -0.00003 -3.14158 0.00001 0.00002 -3.14157 -3.14150 0.00010 0.00002 -3.14156 3.14156 -0.00004 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14157 3.14159 0.00001 -0.00001 3.14156 3.14158 -0.00003 -0.00082 -0.00045 0.00022 0.00022 -0.00082 -0.00044 0.00022 0.00022 -0.00035 -0.00014 -0.00014 -0.00020 -0.00030 -0.00010 -0.00030 -0.00010 -0.00032 -0.00006 -0.00006 -0.00004 -0.00004 0.00022 0.00008 0.00008 -0.00002 -0.00002 -0.00032 0.00022 0.00008 0.00008 -0.00002 -0.00002 -0.00032 -0.00006 0.00015 -0.00009 -0.00006 0.00015 -0.00009 -0.00032 0.00016 0.00016 0.00015 -0.00014 -0.00002 0.00015 -0.00013 -0.00002 -0.00006 -0.00003 0.00009 -0.00006 -0.00003 0.00009 0.00015 0.00015 -0.00030 0.00000 0.00000 0.00015 0.00015 -0.00015 -0.00015 0.00000 0.00000 -0.00022 -0.00022 0.00022 0.00022 0.00000 0.00000 0.00015 0.00015 -0.00015 -0.00015 0.00000 0.00000 -0.00021 -0.00022 0.00022 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00190 -0.00032 0.00080 0.00080 -0.00192 -0.00032 0.00080 0.00080 0.00042 -0.00058 -0.00058 -0.00129 -0.00098 0.00033 -0.00098 0.00033 -0.00005 -0.00004 -0.00004 0.00023 0.00023 -0.00073 0.00150 0.00151 0.00116 0.00116 -0.00433 -0.00073 0.00151 0.00152 0.00115 0.00115 -0.00433 0.00033 -0.00040 0.00008 0.00033 -0.00041 0.00008 0.00080 -0.00040 -0.00040 -0.00034 0.00002 0.00032 -0.00034 0.00003 0.00031 0.00027 -0.00096 0.00069 0.00026 -0.00096 0.00069 0.00039 0.00040 -0.00079 -0.00004 -0.00002 0.00169 0.00171 -0.00177 -0.00175 0.00001 -0.00002 -0.00195 -0.00197 0.00197 0.00194 -0.00004 -0.00002 0.00168 0.00170 -0.00177 -0.00174 0.00002 0.00004 -0.00195 -0.00192 0.00198 0.00201 0.00005 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00156 -0.00148 0.00029 0.00029 -0.00158 -0.00147 0.00029 0.00029 -0.00116 0.00024 0.00024 0.00066 0.00007 -0.00054 0.00007 -0.00054 -0.00074 -0.00012 -0.00012 -0.00022 -0.00022 0.00247 0.00084 0.00088 -0.00043 -0.00039 -0.00321 0.00246 0.00084 0.00091 -0.00042 -0.00041 -0.00322 -0.00097 0.00147 -0.00051 -0.00095 0.00147 -0.00051 -0.00301 0.00150 0.00151 0.00107 -0.00089 -0.00018 0.00108 -0.00089 -0.00018 -0.00057 0.00045 0.00011 -0.00056 0.00045 0.00011 0.00092 0.00092 -0.00184 0.00004 0.00003 0.00147 0.00145 -0.00146 -0.00147 -0.00007 -0.00004 -0.00232 -0.00229 0.00226 0.00229 -0.00004 -0.00004 0.00139 0.00139 -0.00153 -0.00152 0.00007 0.00004 -0.00219 -0.00222 0.00241 0.00238 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00346 -0.00180 0.00109 0.00109 -0.00349 -0.00180 0.00109 0.00109 -0.00074 -0.00034 -0.00034 -0.00063 -0.00091 -0.00021 -0.00091 -0.00021 -0.00078 -0.00016 -0.00016 0.00001 0.00001 0.00173 0.00234 0.00239 0.00072 0.00077 -0.00754 0.00173 0.00235 0.00242 0.00072 0.00074 -0.00755 -0.00064 0.00107 -0.00043 -0.00062 0.00106 -0.00044 -0.00220 0.00110 0.00111 0.00073 -0.00088 0.00014 0.00074 -0.00087 0.00013 -0.00030 -0.00050 0.00080 -0.00030 -0.00050 0.00080 0.00131 0.00132 -0.00263 0.00001 0.00001 0.00316 0.00316 -0.00323 -0.00323 -0.00006 -0.00005 -0.00427 -0.00427 0.00424 0.00424 -0.00008 -0.00006 0.00308 0.00310 -0.00329 -0.00327 0.00008 0.00008 -0.00414 -0.00414 0.00440 0.00439 0.00005 0.00003 0.00005 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 2.87613 2.90712 2.09373 2.09372 2.87612 2.90712 2.09371 2.09374 2.68139 2.66499 2.66499 2.55916 2.67577 2.07225 2.67577 2.07225 2.67603 2.07117 2.07117 2.07184 2.07184 1.81821 1.95309 1.95315 1.94249 1.94252 1.85666 1.81821 1.95319 1.95305 1.94254 1.94247 1.85666 1.93843 2.24290 2.10186 1.93843 2.24290 2.10186 1.91151 2.18584 2.18584 2.08066 2.10555 2.09697 2.08066 2.10556 2.09697 2.10066 2.09255 2.08998 2.10066 2.09255 2.08998 2.12385 2.12386 2.03547 -0.00026 3.14134 2.10027 -1.04131 -2.10086 1.04074 0.00046 -3.14109 -2.10718 1.03446 2.10819 -1.03336 0.00032 -3.14132 2.10097 -1.04067 -2.10017 1.04138 -0.00048 3.14107 -2.10827 1.03328 2.10711 -1.03453 -0.00004 -3.14159 3.14155 -0.00001 3.14159 -0.00002 0.00001 3.14159 -3.14154 0.00006 0.00000 -3.14158 3.14155 -0.00003 0.00001 -3.14157 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000824 0.000187 0.004080 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523755e-05 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 1 1 1 1 2 2 2 2 3 3 4 5 6 6 7 7 8 8 9 10 10 3 5 11 12 4 5 13 14 4 6 7 10 8 15 9 16 9 17 18 19 20 1.5238 1.5393 1.1074 1.1074 1.5238 1.5393 1.1074 1.1074 1.4193 1.4104 1.4104 1.3546 1.4164 1.0967 1.4164 1.0967 1.4165 1.0961 1.0961 1.0964 1.0964 -DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 5 5 11 4 4 4 5 5 13 1 1 4 2 2 3 1 1 2 3 3 8 4 4 9 6 6 9 7 7 8 5 5 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 12 11 12 12 5 13 14 13 14 14 4 6 6 3 7 7 2 10 10 8 15 15 9 16 16 9 17 17 8 18 18 19 20 20 104.0763 111.7697 111.7709 111.2551 111.2542 106.8106 104.0763 111.775 111.7632 111.2583 111.2527 106.8111 111.1004 128.447 120.4526 111.0993 128.4477 120.453 109.6477 125.1765 125.1758 119.1711 120.6897 120.1392 119.171 120.6891 120.1399 120.3762 119.9231 119.7008 120.3761 119.9231 119.7007 121.6127 121.6124 116.7749 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 11 11 12 12 3 3 11 11 12 12 5 5 13 13 14 14 4 4 13 13 14 14 1 1 6 6 1 1 4 4 2 2 3 3 1 1 2 2 3 3 15 15 4 4 16 16 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 4 6 4 6 4 6 2 10 2 10 2 10 3 7 3 7 3 7 1 10 1 10 1 10 2 7 2 7 8 15 8 15 9 16 9 16 19 20 19 20 9 17 9 17 8 18 8 18 7 18 7 -0.0153 179.9853 120.1556 -59.8438 -120.1857 59.8149 0.0295 -179.9683 -120.4878 59.5144 120.5479 -59.4499 0.0228 -179.981 120.2003 -59.8035 -120.1419 59.8543 -0.0322 179.9656 -120.5576 59.4402 120.4763 -59.5259 -0.0049 -180.0014 179.9946 -0.002 180.0007 0.0008 0.0013 180.0014 -179.9947 0.0058 0.0012 -179.9983 179.9983 -0.0024 0.0009 -179.9999 0.0001 180.0001 -180.0001 0.0 0.0002 -179.9988 179.9997 0.0007 -0.0008 179.9981 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17417 0.81411 0.72429 0.67648 0.87541 0.91031 0.93780 0.15429 0.15455 0.25922 1.17417 0.81411 0.72428 0.67653 0.87533 0.91029 0.93779 0.15430 0.15457 0.25920 1.17435 0.81380 0.75837 0.37525 0.92067 0.92086 0.77098 -0.06874 -0.13395 0.20608 1.17435 0.81380 0.75836 0.37540 0.92063 0.92083 0.77096 -0.06868 -0.13383 0.20610 1.17449 0.81405 0.76341 0.31228 0.94615 0.86484 0.74326 -0.12076 -0.22537 0.19537 1.17432 0.81403 0.75078 0.52916 0.92893 0.94662 0.77106 0.03638 0.21547 0.24112 1.17432 0.81403 0.75078 0.52916 0.92893 0.94663 0.77107 0.03635 0.21545 0.24112 1.17438 0.81414 0.75581 0.50615 0.93742 0.92251 0.76236 0.11459 0.00570 0.24706 1.17438 0.81414 0.75581 0.50616 0.93741 0.92251 0.76237 0.11458 0.00569 0.24705 1.17432 0.81422 0.74039 0.63731 0.94076 0.93791 0.78312 0.14666 0.31253 0.28686 0.51304 0.24472 0.51308 0.24462 0.51306 0.24471 0.51307 0.24465 0.52170 0.23121 0.52170 0.23121 0.52080 0.25020 0.52079 0.25023 0.51908 0.25422 0.51907 0.25427 -0.0370 -0.0001 0.0004 0.0370 -56.6331 -52.2605 -62.8335 -0.0003 0.0003 0.0011 0.6093 4.9818 -5.5911 -0.0003 0.0003 0.0011 -26.6425 -0.0015 0.0087 -3.5451 -0.0003 -0.0126 0.0542 -0.0007 -0.0025 0.0033 -1389.2126 -434.2822 -82.6436 0.0014 -0.0230 -0.0009 -0.0072 0.0170 0.0073 -290.4753 -290.4734 -91.5712 0.0046 -0.0031 -0.0006 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:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3/rA:20CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.516458 0.000000 1.523812 2.427693 0.000000 2.427696 1.523828 1.419326 0.000000 1.539337 1.539333 2.415068 2.415078 0.000000 2.642739 3.762122 1.410432 2.456215 3.801310 0.000000 3.762121 2.642759 2.456219 1.410430 3.801320 2.849019 0.000000 3.898485 4.331613 2.437852 2.820211 4.798854 1.416434 2.458037 0.000000 4.331604 3.898501 2.820216 2.437848 4.798858 2.458038 1.416433 1.416509 0.000000 2.570403 2.570390 3.731144 3.731152 1.354584 5.082599 5.082606 6.141859 6.141862 0.000000 1.107379 3.275441 2.190879 3.187402 2.198130 3.006829 4.449650 4.317327 4.897786 2.921696 0.000000 1.107372 3.275840 2.190888 3.187603 2.198114 3.006679 4.449812 4.317246 4.897830 2.921300 1.778163 0.000000 3.275942 1.107367 3.187732 2.190950 2.198156 4.449971 3.006700 4.897966 4.317323 2.921289 4.174307 3.777213 0.000000 3.275343 1.107383 3.187251 2.190816 2.198099 4.449472 3.006813 4.897638 4.317250 2.921714 3.775904 4.174170 1.778168 0.000000 2.928385 4.611342 2.184267 3.453667 4.336951 1.096699 3.945710 2.183797 3.451314 5.495842 3.041822 3.041530 5.319575 5.318970 0.000000 4.611337 2.928398 3.453665 2.184259 4.336954 3.945710 1.096698 3.451318 2.183803 5.495841 5.319169 5.319384 3.041450 3.041893 5.042397 0.000000 4.811601 5.426743 3.432957 3.916284 5.834178 2.180979 3.447731 1.096101 2.178648 7.163132 5.126791 5.126653 5.978035 5.977679 2.513866 4.351906 0.000000 5.426734 4.811620 3.916289 3.432954 5.834184 3.447732 2.180979 2.178648 1.096101 7.163137 5.977843 5.977882 5.126705 5.126744 4.351900 2.513877 2.502680 0.000000 3.568578 2.834703 4.545200 4.243644 2.143326 5.941596 5.475629 6.874534 6.679381 1.096368 3.951464 3.951172 2.925436 2.926314 6.459656 5.684293 7.934463 7.634290 0.000000 2.834716 3.568568 4.243637 4.545209 2.143325 5.475621 5.941604 6.679377 6.874537 1.096369 2.926226 2.925514 3.951189 3.951455 5.684293 6.459657 7.634284 7.934467 1.867361 0.000000 3.4589162 0.9657215 0.7621996 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3141 LenP2D= 11502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.23D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.317736883733 -386.392337076703 -0.074600192970 -386.498650926693 -0.106313849990 -386.495612277979 0.003038648714 -386.501761344661 -0.006149066682 -386.501973210522 -0.000211865861 -386.501983115666 -0.000009905144 -386.501984268943 -0.000001153277 -386.502038788946 -0.000054520003 -386.502038991398 -0.000000202452 -386.502038984025 0.000000007372 -386.502039002483 -0.000000018458 -386.502039003169 -0.000000000686 -386.502039003240 -0.000000000071 -386.502039003253 -0.000000000012 -386.502039003 15 3.850418670493e+02 -1.848836093314e+03 6.013849595972e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27410376. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45458078e-02 -4.77687863e-05 1.64257036e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002602187 0.003546857 0.000074767 -0.002720325 -0.003562951 -0.000035092 0.005879835 -0.001811646 -0.000013771 0.005968291 0.001832906 0.000023894 0.001998034 0.000036920 -0.000022895 -0.004966242 -0.008108151 -0.000016459 -0.004891909 0.008117701 0.000000918 -0.012553074 -0.001095216 -0.000007766 -0.012588131 0.001086647 0.000012639 0.010171914 -0.000031455 -0.000000058 0.004050915 -0.008734659 0.002601190 0.004060229 -0.008762084 -0.002649074 0.004070945 0.008731698 -0.002605973 0.004065027 0.008747284 0.002643940 0.000011239 -0.007853727 0.000006762 0.000002587 0.007853920 -0.000004269 -0.006031619 -0.002721923 0.000000917 -0.006008784 0.002707733 -0.000005399 0.006043871 0.005604520 -0.000002054 0.006039385 -0.005584373 -0.000002218 0.012588131 0.004946346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.508256370190 -386.508280877480 -0.000024507290 -386.508279575001 0.000001302479 -386.508282033471 -0.000002458470 -386.508282230067 -0.000000196595 -386.508282235286 -0.000000005219 -386.508282237982 -0.000000002696 -386.508282238038 -0.000000000057 -386.508282238052 -0.000000000014 -386.508282238 9 3.843924206202e+02 -1.833532755670e+03 5.941142007241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27409276. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.912970 -9.906709 -9.906429 -9.902069 -9.901967 -9.901954 -9.901798 -9.901335 -9.901330 -9.882069 -0.790042 -0.737586 -0.682979 -0.669365 -0.628953 -0.600153 -0.533410 -0.515232 -0.476310 -0.449168 -0.406397 -0.406009 -0.404270 -0.382410 -0.362363 -0.360652 -0.355245 -0.327063 -0.309979 -0.307268 -0.289339 -0.285134 -0.223288 -0.218904 -0.200132 -0.041521 -0.027455 -0.014674 0.081733 0.096946 0.104416 0.113612 0.126065 0.132245 0.137975 0.138109 0.159508 0.164441 0.175016 0.183180 0.212763 0.222760 0.224567 0.225568 0.238596 0.245402 0.257995 0.270735 0.288650 0.293496 0.308088 0.323525 0.326555 0.337336 0.357784 0.371108 0.380547 0.385980 0.389053 0.398086 0.415759 0.424118 0.425928 0.440664 0.442263 0.455383 0.467476 0.475354 0.513796 0.524624 0.543263 0.562623 0.584318 0.619549 0.621881 0.641388 0.682332 0.706693 0.721410 0.742756 0.785874 0.901452 0.910728 0.930192 0.932294 0.964613 0.968858 0.989470 1.021495 1.089532 1.130256 1.130279 1.167469 1.211166 1.212165 1.214994 1.277766 1.390922 1.437892 1.472226 22.305201 22.444212 22.535590 22.584800 22.651008 22.655250 22.698673 22.708834 22.717960 22.797663 15.957727 15.954453 15.953514 15.956247 15.955327 15.956693 15.955805 15.956195 15.954499 15.955526 1.443510 1.469618 1.555858 1.612895 1.500909 1.540662 1.396462 1.482254 1.348260 1.029868 1.315196 1.266527 0.876634 1.155916 1.342908 0.978066 1.228199 1.492061 0.969957 1.369707 1.415700 1.385378 1.129688 1.148234 1.185759 1.260849 1.431790 1.393475 1.102376 1.603494 1.076506 1.088814 1.163549 1.060156 1.233119 1.206180 1.011699 1.448894 0.674188 1.094857 0.979885 1.315947 1.648282 1.680863 1.224597 0.978302 1.014461 1.382519 1.215411 1.286697 2.085627 1.172227 1.701159 1.390810 2.404825 1.620932 1.704752 2.070447 1.563558 1.262366 1.554713 2.246283 2.214716 2.609353 1.348742 1.273718 2.135150 1.506552 1.578126 2.364992 1.437322 2.508139 2.551400 2.161327 2.968022 2.243954 2.108029 2.150931 2.295191 2.786243 2.519463 3.013283 2.918038 2.948284 2.971617 2.935505 3.053912 3.069287 3.028670 2.596067 2.625625 2.613425 2.708298 2.899672 2.464923 2.737171 2.619098 2.850167 2.845712 2.858421 57.410085 57.401321 57.409867 57.404848 57.398152 57.415354 57.404515 57.387927 57.380520 57.383421 3.843924206202D+02 PT221.300S 2017-07-19T03:44:50.000+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 C C C C C C C C C C H H H H H H H H H H -0.680631 -0.680589 0.262325 0.262082 0.532285 -0.407882 -0.407833 -0.240120 -0.240115 -0.774092 0.242239 0.242296 0.242235 0.242278 0.247089 0.247091 0.228996 0.228984 0.226700 0.226661 0.00000 -9.90195 -9.90180 -9.90133 -9.90133 -9.88207 -0.79004 -0.73759 -0.68298 -0.66936 -0.62895 -0.60015 -0.53341 -0.51523 -0.47631 -0.44917 -0.40640 -0.40601 -0.40427 -0.38241 -0.36236 -0.36065 -0.35525 -0.32706 -0.30998 -0.30727 -0.28934 -0.28513 -0.22329 -0.21890 -0.20013 -0.04152 -0.02746 -0.01467 0.08173 0.09695 0.10442 0.11361 0.12606 0.13225 0.13798 0.13811 0.15951 0.16444 0.17502 0.18318 0.21276 0.22276 0.22457 0.22557 0.23860 0.24540 0.25799 0.27073 0.28865 0.29350 0.30809 0.32352 0.32655 0.33734 0.35778 0.37111 0.38055 0.38598 0.38905 0.39809 0.41576 0.42412 0.42593 0.44066 0.44226 0.45538 0.46748 0.47535 0.51380 0.52462 0.54326 0.56262 0.58432 0.61955 0.62188 0.64139 0.68233 0.70669 0.72141 0.74276 0.78587 0.90145 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0.05986 0.12834 -0.09821 0.01920 0.01017 -0.00088 -0.00040 -0.00245 -0.00776 0.00228 0.00599 0.00041 -0.00146 -0.00006 0.00090 -0.00032 0.00062 0.00294 0.00055 0.00009 0.00037 0.00012 0.00173 -0.00686 0.00485 -0.00533 0.01782 -0.01066 0.02457 -0.00590 -0.00830 -0.06074 0.01234 0.05231 -0.03100 -0.00031 0.04629 0.02149 0.00003 -0.07488 -0.06014 0.00003 -0.05949 -0.01587 0.14012 -0.00002 -0.00003 0.00002 -0.00003 0.00007 -0.00002 -0.34884 -0.00018 -0.09883 0.09957 -0.69401 -0.14898 0.01752 -0.30447 -0.21956 -0.54177 -0.15511 -0.32282 0.22681 -1.30362 0.01544 0.00221 -0.72383 -0.38256 -0.00030 -0.63231 1.07677 0.00013 0.18176 -0.00071 -0.33555 -0.00006 1.21763 0.25807 -0.34233 -0.76047 -0.00014 -0.00164 0.19000 -0.11723 0.86692 -0.12062 -0.00181 0.00010 0.93215 0.00041 -0.00248 -0.18380 -1.35068 0.55348 -0.10908 -0.15556 -1.67148 -1.93718 -1.13615 0.07906 0.12644 -0.26578 0.64805 0.27453 -1.02058 0.19712 0.38183 -0.25162 0.83426 -0.19623 -0.22468 0.00088 0.25761 -0.01834 0.22408 -2.16699 1.39899 -2.53866 -0.21313 -0.07543 -1.32330 1.15844 -0.06520 -0.02792 0.00788 0.01434 0.01805 0.11465 -0.05199 -0.08016 0.02759 0.02550 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17423 0.81413 0.72162 0.70281 0.86174 0.90052 0.93032 0.15833 0.15817 0.24715 1.17423 0.81413 0.72162 0.70282 0.86174 0.90053 0.93032 0.15833 0.15817 0.24715 1.17441 0.81386 0.75639 0.41644 0.90731 0.91009 0.76476 -0.06939 -0.14630 0.21122 1.17441 0.81386 0.75639 0.41645 0.90731 0.91009 0.76475 -0.06939 -0.14629 0.21122 1.17454 0.81409 0.76321 0.34030 0.93428 0.85355 0.73903 -0.12082 -0.21757 0.20297 1.17437 0.81407 0.74996 0.55045 0.91446 0.93720 0.76579 0.03759 0.20606 0.24816 1.17437 0.81407 0.74996 0.55045 0.91446 0.93720 0.76580 0.03759 0.20606 0.24816 1.17442 0.81418 0.75554 0.51985 0.92864 0.91505 0.75813 0.11012 0.00632 0.25117 1.17442 0.81418 0.75554 0.51985 0.92864 0.91505 0.75813 0.11013 0.00632 0.25117 1.17435 0.81426 0.73952 0.65070 0.93038 0.93031 0.78023 0.14412 0.29959 0.29242 0.50799 0.25408 0.50800 0.25408 0.50800 0.25408 0.50799 0.25409 0.51628 0.24569 0.51628 0.24569 0.51621 0.25955 0.51621 0.25955 0.51357 0.26548 0.51357 0.26548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H -0.669034 -0.669032 0.261225 0.261210 0.516435 -0.398119 -0.398117 -0.233416 -0.233417 -0.755889 0.237924 0.237923 0.237925 0.237921 0.238029 0.238030 0.224243 0.224244 0.220958 0.220957 0.00000 9.42208636e-04 -3.54410935e-06 2.29559023e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0024 0.0000 0.0006 0.0025 -55.9134 -52.0321 -63.6069 -0.0001 0.0009 0.0007 1.2707 5.1520 -6.4228 -0.0001 0.0009 0.0007 -25.2499 -0.0005 0.0108 -2.6006 -0.0005 -0.0081 0.3136 -0.0001 -0.0007 0.0006 -1429.9385 -441.2202 -84.1382 -0.0079 -0.0072 -0.0069 -0.0146 0.0234 -0.0116 -298.8002 -303.4950 -94.1735 -0.0012 0.0007 -0.0032 0 -386.5082822 7.347E-9 4.827E-4 0.9447539,3.8304173,-4.7751711,-0.0000634,0.0006456,0.0005237 C01 [X(C10H10)] 0.0009422 -0.0000035 0.0002296 @ -0.001171291 0.001988968 -0.000005354 -0.001183539 -0.001988387 0.000004471 0.000673912 -0.000367606 0.000001795 0.000684933 0.000366385 -0.000001889 0.000253050 0.000000713 0.000001015 -0.000263137 0.000356481 0.000000412 -0.000261379 -0.000355804 0.000000264 0.000142535 0.000119263 0.000000864 0.000141562 -0.000119207 -0.000001361 -0.000531477 -0.000002140 0.000001856 0.000226120 -0.000473673 -0.000113984 0.000226829 -0.000476331 0.000115649 0.000226562 0.000473857 0.000113378 0.000229931 0.000476400 -0.000116323 0.000057971 0.000103972 -0.000000711 0.000056767 -0.000103928 0.000000568 0.000079745 -0.000018285 -0.000000532 0.000079768 0.000018346 0.000000685 0.000165647 -0.000144310 -0.000000273 0.000165488 0.000145287 -0.000000531 120.107 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3/rA:20CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000144313 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3/rA:20CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13058.inp" -scrdir="/scratch/" chk=000144313-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 000144313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001988 0.000483 0.005288 0.001711 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.607250e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 468.5178547856 120 280 120 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3/rA:20CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.516457 0.000000 1.523811 2.427693 0.000000 2.427695 1.523828 1.419326 0.000000 1.539337 1.539332 2.415068 2.415079 0.000000 2.642738 3.762122 1.410432 2.456215 3.801310 0.000000 3.762120 2.642760 2.456219 1.410430 3.801321 2.849019 0.000000 3.898484 4.331613 2.437852 2.820211 4.798854 1.416435 2.458037 0.000000 4.331603 3.898502 2.820216 2.437848 4.798858 2.458038 1.416434 1.416509 0.000000 2.570403 2.570390 3.731144 3.731152 1.354584 5.082599 5.082606 6.141859 6.141862 0.000000 1.107379 3.275441 2.190879 3.187402 2.198130 3.006829 4.449651 4.317327 4.897785 2.921697 0.000000 1.107372 3.275840 2.190888 3.187603 2.198114 3.006678 4.449812 4.317246 4.897830 2.921301 1.778163 0.000000 3.275942 1.107367 3.187731 2.190950 2.198157 4.449970 3.006699 4.897966 4.317323 2.921289 4.174307 3.777213 0.000000 3.275343 1.107383 3.187251 2.190815 2.198099 4.449472 3.006814 4.897638 4.317250 2.921714 3.775904 4.174169 1.778167 0.000000 2.928385 4.611342 2.184267 3.453667 4.336951 1.096698 3.945711 2.183796 3.451314 5.495842 3.041822 3.041529 5.319575 5.318970 0.000000 4.611337 2.928398 3.453665 2.184259 4.336954 3.945711 1.096698 3.451318 2.183803 5.495841 5.319169 5.319385 3.041449 3.041893 5.042397 0.000000 4.811601 5.426743 3.432958 3.916284 5.834178 2.180980 3.447731 1.096102 2.178648 7.163133 5.126791 5.126653 5.978035 5.977679 2.513866 4.351906 0.000000 5.426733 4.811621 3.916290 3.432954 5.834184 3.447732 2.180979 2.178648 1.096102 7.163137 5.977843 5.977882 5.126705 5.126744 4.351900 2.513877 2.502680 0.000000 3.568579 2.834703 4.545199 4.243644 2.143326 5.941596 5.475629 6.874534 6.679381 1.096367 3.951464 3.951172 2.925436 2.926314 6.459656 5.684293 7.934463 7.634290 0.000000 2.834716 3.568567 4.243637 4.545209 2.143324 5.475620 5.941604 6.679377 6.874536 1.096369 2.926227 2.925513 3.951188 3.951455 5.684293 6.459657 7.634284 7.934467 1.867361 0.000000 C10H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,8,9,6,7,1,2,5,3,4/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3/rA:20CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s6;s7s8;s5;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.4589165 0.9657215 0.7621996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3141 LenP2D= 11502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.23D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.340922190504 -386.406769300435 -0.065847109931 -386.501543967136 -0.094774666701 -386.498575438670 0.002968528466 -386.508108909679 -0.009533471009 -386.508274707794 -0.000165798115 -386.508287282200 -0.000012574406 -386.508288366057 -0.000001083857 -386.508282031993 0.000006334065 -386.508282234936 -0.000000202943 -386.508282222767 0.000000012168 -386.508282239539 -0.000000016772 -386.508282240736 -0.000000001197 -386.508282240793 -0.000000000057 -386.508282240803 -0.000000000011 -386.508282241 15 3.843924209164e+02 -1.833532766492e+03 5.941142085492e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27409236. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27407129. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.72D-15 1.59D-09 XBig12= 2.48D+02 8.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.72D-15 1.59D-09 XBig12= 4.66D+01 1.41D+00. 60 vectors produced by pass 2 Test12= 4.72D-15 1.59D-09 XBig12= 2.78D-01 8.32D-02. 60 vectors produced by pass 3 Test12= 4.72D-15 1.59D-09 XBig12= 3.96D-05 1.10D-03. 36 vectors produced by pass 4 Test12= 4.72D-15 1.59D-09 XBig12= 1.06D-08 1.42D-05. 6 vectors produced by pass 5 Test12= 4.72D-15 1.59D-09 XBig12= 1.34D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 4.72D-15 1.59D-09 XBig12= 9.10D-16 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 284 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.088 0.000 105.416 -0.005 0.003 49.620 249.648 -0.001 209.197 -0.009 0.008 76.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544.900S 2017-07-19T03:47:34.000+02:00 -9.91297 -9.90671 -9.90643 -9.90207 -9.90197 -9.90195 -9.90180 -9.90133 -9.90133 -9.88207 -0.79004 -0.73759 -0.68298 -0.66936 -0.62895 -0.60015 -0.53341 -0.51523 -0.47631 -0.44917 -0.40640 -0.40601 -0.40427 -0.38241 -0.36236 -0.36065 -0.35525 -0.32706 -0.30998 -0.30727 -0.28934 -0.28513 -0.22329 -0.21890 -0.20013 -0.04152 -0.02746 -0.01467 0.08173 0.09695 0.10442 0.11361 0.12606 0.13225 0.13798 0.13811 0.15951 0.16444 0.17502 0.18318 0.21276 0.22276 0.22457 0.22557 0.23860 0.24540 0.25799 0.27073 0.28865 0.29350 0.30809 0.32352 0.32655 0.33734 0.35778 0.37111 0.38055 0.38598 0.38905 0.39809 0.41576 0.42412 0.42593 0.44066 0.44226 0.45538 0.46748 0.47535 0.51380 0.52462 0.54326 0.56262 0.58432 0.61955 0.62188 0.64139 0.68233 0.70669 0.72141 0.74276 0.78587 0.90145 0.91073 0.93019 0.93229 0.96461 0.96886 0.98947 1.02149 1.08953 1.13026 1.13028 1.16747 1.21117 1.21216 1.21499 1.27777 1.39092 1.43789 1.47223 22.30520 22.44421 22.53559 22.58480 22.65101 22.65525 22.69867 22.70883 22.71796 22.79766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H -0.669034 -0.669032 0.261226 0.261210 0.516435 -0.398120 -0.398118 -0.233416 -0.233417 -0.755889 0.237924 0.237922 0.237925 0.237921 0.238029 0.238030 0.224243 0.224244 0.220959 0.220956 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 -0.193187 -0.193186 0.261226 0.261210 0.516435 -0.160091 -0.160088 -0.009172 -0.009173 -0.313974 0.00000 9.44110938e-04 -3.63494039e-06 2.29927983e-04 1.44088061e+02 -1.45528177e-04 1.05415942e+02 -4.58500963e-03 3.48116285e-03 4.96199961e+01 -0.0003 0.0004 0.0006 11.9403 13.0495 20.2697 42.9229 169.9100 224.3929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9228 169.9008 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