Gaussian 09 GINC-KIMIK2107 CBGUSER 000011573 EM64L-G09RevD.01 17-Apr-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 84.0749 0 1 AuxInfo=1/0/N:7,4,6,3,5,2,1/CRV:3.3,5.3/rA:19CCCCC3C3CHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7882.inp" -scrdir="/scratch/" chk=000011573.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 000011573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 2 5 7 8 3 9 10 4 11 12 6 13 14 6 15 16 17 18 19 1.5402 1.5071 1.5302 1.0976 1.5276 1.0964 1.0983 1.5299 1.097 1.0961 1.4989 1.0959 1.0966 1.3403 1.0868 1.0861 1.0953 1.0959 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 7 1 1 1 3 3 9 2 2 2 4 4 11 3 3 3 6 6 13 1 1 6 4 4 5 1 1 1 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 5 7 8 7 8 8 3 9 10 9 10 10 4 11 12 11 12 12 6 13 14 13 14 14 6 15 15 5 16 16 17 18 19 18 19 19 112.1701 111.567 107.4787 109.7956 107.9939 107.6399 112.1812 110.5551 108.9556 109.9613 108.5733 106.4219 111.3877 109.6631 109.9831 109.5814 109.5296 106.5767 113.3299 108.9838 109.6466 109.431 108.283 106.9708 123.5275 117.5203 118.948 123.3669 117.4835 119.1496 110.7039 110.8877 111.9138 107.5377 107.9465 107.6758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 7 8 8 8 2 2 7 7 8 8 2 2 2 5 5 5 8 8 8 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 3 3 13 13 14 14 1 1 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 3 9 10 3 9 10 3 9 10 6 15 6 15 6 15 17 18 19 17 18 19 17 18 19 4 11 12 4 11 12 4 11 12 6 13 14 6 13 14 6 13 14 5 16 5 16 5 16 4 16 4 16 -42.2786 -165.414 77.9683 81.3837 -41.7517 -158.3693 -160.8359 76.0287 -40.589 13.3528 -165.8998 -111.2953 69.4522 131.6054 -47.6471 57.0696 176.3464 -63.4009 -177.9344 -58.6576 61.5951 -60.6137 58.663 178.9157 57.3433 -64.1345 178.9735 -179.1877 59.3345 -57.5575 -63.1254 175.3968 58.5048 -41.7669 -163.8737 79.3464 79.7583 -42.3484 -159.1284 -163.6603 74.233 -42.547 13.1193 -166.9375 134.9766 -45.0802 -108.7588 71.1844 1.4417 -178.5006 -179.3159 0.7418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2193 LenP2D= 8350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.23D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00401 0.00592 0.01269 0.01300 0.01778 0.03069 0.03144 0.04229 0.04406 0.04615 0.04973 0.05431 0.05527 0.05538 0.05878 0.06069 0.07520 0.08073 0.08181 0.09321 0.10012 0.12067 0.14943 0.15872 0.15947 0.16000 0.16046 0.16083 0.17407 0.19445 0.21519 0.27526 0.28587 0.28769 0.30268 0.30807 0.32033 0.33912 0.33928 0.33986 0.34054 0.34068 0.34116 0.34168 0.34194 0.34276 0.34751 0.35227 0.35296 0.57208 RFO step: Lambda=-2.57712419D-07. 1 2 3 0.00298221 0.00000491 0.00000000 0.00000407 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.93859 2.87832 2.93826 2.10035 2.92406 2.09310 2.09542 2.92293 2.09342 2.09143 2.87049 2.09515 2.10036 2.57017 2.07924 2.07810 2.09064 2.09004 2.08854 1.93586 1.96096 1.88520 1.93703 1.87700 1.86359 1.95211 1.91374 1.90365 1.92868 1.89575 1.86772 1.93079 1.91128 1.92531 1.90593 1.92400 1.86529 1.94869 1.92375 1.91935 1.91401 1.91018 1.84502 2.16692 2.03295 2.08331 2.15354 2.04530 2.08434 1.93252 1.93988 1.93635 1.88565 1.89046 1.87692 -0.75464 -2.90050 1.34271 1.42473 -0.72113 -2.76110 -2.80752 1.32981 -0.71017 0.21869 -2.92579 -1.97414 1.16457 2.27656 -0.86792 1.09696 -3.09025 -1.00273 -3.00750 -0.91152 1.17600 -0.96677 1.12920 -3.06646 1.07122 -1.03031 -3.07853 -3.07461 1.10705 -0.94117 -1.03074 -3.13228 1.10269 -0.79494 -2.92679 1.32898 1.30978 -0.82207 -2.84949 -2.92914 1.22220 -0.80523 0.26859 -2.86922 2.40604 -0.73178 -1.86061 1.28475 0.02639 -3.11906 -3.11224 0.02550 0.00002 -0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00008 -0.00001 0.00009 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00005 -0.00001 0.00007 0.00007 -0.00001 -0.00007 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00023 -0.00029 -0.00005 -0.00005 0.00012 -0.00028 0.00014 0.00009 0.00011 -0.00013 0.00003 -0.00030 -0.00015 0.00035 -0.00008 -0.00011 -0.00009 0.00000 -0.00002 0.00050 -0.00033 -0.00037 0.00008 -0.00019 0.00029 0.00044 -0.00049 0.00071 -0.00007 0.00002 -0.00063 0.00003 0.00012 -0.00012 0.00031 -0.00014 -0.00021 -0.00022 0.00026 -0.00058 0.00049 -0.00033 0.00042 0.00035 -0.00048 0.00012 -0.00033 0.00030 0.00003 0.00027 0.00058 0.00009 -0.00031 -0.00052 -0.00016 0.00310 0.00324 0.00387 0.00333 0.00347 0.00411 0.00327 0.00340 0.00404 -0.00303 -0.00367 -0.00303 -0.00367 -0.00331 -0.00395 -0.00022 -0.00005 0.00019 0.00024 0.00042 0.00065 0.00023 0.00040 0.00064 -0.00092 -0.00141 -0.00115 -0.00130 -0.00178 -0.00153 -0.00209 -0.00258 -0.00232 -0.00164 -0.00229 -0.00261 -0.00127 -0.00192 -0.00224 -0.00142 -0.00207 -0.00239 0.00192 0.00338 0.00244 0.00390 0.00303 0.00449 0.00050 -0.00099 0.00116 -0.00033 0.00006 -0.00004 -0.00022 0.00000 -0.00014 0.00024 -0.00011 -0.00013 -0.00008 0.00015 0.00011 -0.00004 0.00012 -0.00021 0.00008 -0.00002 0.00012 0.00003 0.00006 0.00031 -0.00015 -0.00008 -0.00036 0.00008 0.00020 0.00010 0.00001 -0.00002 0.00010 -0.00021 0.00001 0.00000 0.00006 -0.00001 -0.00007 -0.00018 0.00021 -0.00013 0.00003 -0.00041 -0.00016 0.00059 0.00009 0.00005 -0.00002 -0.00003 -0.00014 0.00026 -0.00012 0.00020 0.00015 -0.00032 -0.00009 0.00005 0.00000 0.00120 0.00100 0.00098 0.00086 0.00066 0.00065 0.00097 0.00077 0.00076 -0.00056 -0.00041 -0.00034 -0.00019 -0.00043 -0.00028 -0.00106 -0.00094 -0.00104 -0.00103 -0.00091 -0.00102 -0.00100 -0.00088 -0.00099 -0.00040 -0.00035 -0.00064 -0.00024 -0.00020 -0.00048 -0.00030 -0.00025 -0.00054 -0.00116 -0.00090 -0.00078 -0.00113 -0.00087 -0.00075 -0.00102 -0.00076 -0.00064 0.00185 0.00085 0.00170 0.00070 0.00205 0.00105 -0.00103 -0.00001 -0.00119 -0.00017 0.00028 -0.00034 -0.00027 -0.00005 -0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00002 0.00014 -0.00034 -0.00003 0.00014 0.00000 -0.00013 0.00003 0.00002 0.00004 0.00081 -0.00048 -0.00045 -0.00027 -0.00010 0.00049 0.00054 -0.00048 0.00069 0.00003 -0.00019 -0.00062 0.00004 0.00018 -0.00013 0.00024 -0.00032 0.00000 -0.00034 0.00029 -0.00100 0.00033 0.00026 0.00051 0.00040 -0.00049 0.00009 -0.00047 0.00056 -0.00009 0.00047 0.00073 -0.00023 -0.00039 -0.00047 -0.00016 0.00430 0.00424 0.00486 0.00419 0.00413 0.00476 0.00424 0.00417 0.00480 -0.00359 -0.00408 -0.00336 -0.00385 -0.00374 -0.00423 -0.00129 -0.00099 -0.00086 -0.00079 -0.00050 -0.00036 -0.00078 -0.00048 -0.00035 -0.00132 -0.00176 -0.00179 -0.00154 -0.00198 -0.00201 -0.00239 -0.00283 -0.00286 -0.00280 -0.00319 -0.00339 -0.00240 -0.00279 -0.00299 -0.00244 -0.00283 -0.00303 0.00377 0.00423 0.00414 0.00460 0.00508 0.00554 -0.00053 -0.00100 -0.00003 -0.00050 2.93887 2.87799 2.93799 2.10029 2.92404 2.09306 2.09545 2.92290 2.09344 2.09145 2.87063 2.09481 2.10032 2.57031 2.07924 2.07797 2.09067 2.09006 2.08858 1.93667 1.96048 1.88475 1.93676 1.87689 1.86408 1.95265 1.91326 1.90434 1.92870 1.89556 1.86711 1.93083 1.91146 1.92517 1.90617 1.92367 1.86529 1.94835 1.92405 1.91835 1.91433 1.91044 1.84552 2.16732 2.03246 2.08340 2.15307 2.04586 2.08425 1.93298 1.94060 1.93612 1.88526 1.88999 1.87677 -0.75034 -2.89626 1.34757 1.42893 -0.71699 -2.75635 -2.80328 1.33399 -0.70537 0.21510 -2.92987 -1.97750 1.16072 2.27282 -0.87215 1.09567 -3.09124 -1.00358 -3.00829 -0.91202 1.17564 -0.96755 1.12872 -3.06681 1.06990 -1.03207 -3.08032 -3.07615 1.10506 -0.94318 -1.03313 -3.13510 1.09983 -0.79774 -2.92998 1.32558 1.30738 -0.82485 -2.85247 -2.93159 1.21936 -0.80826 0.27236 -2.86499 2.41018 -0.72718 -1.85553 1.29029 0.02586 -3.12006 -3.11227 0.02500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000026 0.009320 0.002982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029774e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 2 5 7 8 3 9 10 4 11 12 6 13 14 6 15 16 17 18 19 1.555 1.5231 1.5549 1.1115 1.5473 1.1076 1.1088 1.5467 1.1078 1.1067 1.519 1.1087 1.1115 1.3601 1.1003 1.0997 1.1063 1.106 1.1052 -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 = 0.0001|-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 = 0.0|-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 2 2 2 5 5 7 1 1 1 3 3 9 2 2 2 4 4 11 3 3 3 6 6 13 1 1 6 4 4 5 1 1 1 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 5 7 8 7 8 8 3 9 10 9 10 10 4 11 12 11 12 12 6 13 14 13 14 14 6 15 15 5 16 16 17 18 19 18 19 19 110.9167 112.3549 108.0138 110.9838 107.544 106.7759 111.8477 109.6492 109.0712 110.505 108.6184 107.0127 110.6259 109.5081 110.3119 109.2017 110.2369 106.8735 111.6515 110.2229 109.9708 109.6644 109.4451 105.7118 124.1553 116.4796 119.3649 123.3885 117.1872 119.424 110.725 111.1467 110.9445 108.0398 108.3151 107.5398 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 5 7 7 7 8 8 8 2 2 7 7 8 8 2 2 2 5 5 5 8 8 8 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 3 3 13 13 14 14 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 9 10 3 9 10 3 9 10 6 15 6 15 6 15 17 18 19 17 18 19 17 18 19 4 11 12 4 11 12 4 11 12 6 13 14 6 13 14 6 13 14 5 16 5 16 5 16 4 16 4 -43.2377 -166.1863 76.9315 81.6311 -41.3174 -158.1996 -160.8589 76.1926 -40.6896 12.53 -167.6354 -113.1096 66.7249 130.4374 -49.7281 62.8511 -177.0585 -57.4521 -172.3169 -52.2265 67.3799 -55.3921 64.6983 -175.6953 61.3766 -59.0324 -176.3866 -176.1619 63.429 -53.9251 -59.0571 -179.4661 63.1797 -45.5468 -167.6926 76.1447 75.045 -47.1009 -163.2635 -167.8275 70.0266 -46.136 15.3893 -164.3943 137.8557 -41.9279 -106.6054 73.611 1.5119 -178.709 -178.3181 -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|-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 = 0.0|-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 84.0749 AuxInfo=1/0/N:7,4,6,3,5,2,1/CRV:3.3,5.3/rA:19CCCCC3C3CHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.540162 0.000000 2.545985 1.527571 0.000000 2.997251 2.525617 1.529935 0.000000 1.507143 2.528924 2.870528 2.500520 0.000000 2.509819 2.860542 2.530524 1.498853 1.340263 0.000000 1.530180 2.538930 3.256031 3.945933 2.484954 3.484015 0.000000 1.097589 2.142957 3.446748 3.850002 2.120898 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0.76348 0.72264 -0.32030 -0.65318 0.03465 -0.05337 -0.03566 -0.06549 -0.07632 -0.07405 0.01978 0.08798 0.04250 -0.00021 0.00002 -0.00003 -0.00026 0.00007 -0.00012 -0.00044 0.02580 -0.05384 -0.00179 0.09581 0.04967 0.06437 0.00450 0.07533 0.06129 0.03849 -0.01737 0.16342 0.01348 0.10273 -0.00684 -0.14975 0.08545 0.07470 -0.00939 0.00209 -0.00080 0.00099 0.03142 -0.04126 -0.01775 0.02429 -0.02974 -0.05000 -0.05659 0.01633 -0.00135 -0.05658 -0.03901 -0.04342 -0.06284 0.10569 -0.01677 -0.05068 -0.08779 -0.02922 0.02493 0.01981 0.02970 -0.02525 -0.02926 0.00521 0.01015 -0.02553 -0.00529 -0.07087 0.04346 0.02977 -0.00860 0.00260 0.02848 0.06258 0.04504 -0.01330 -0.10066 -0.01934 0.02777 -0.13119 0.02998 -0.21120 -0.03018 -0.36117 0.41841 -0.23395 0.05168 0.03082 0.47797 -0.88014 -0.04878 0.18239 -0.25989 -0.46037 0.75470 0.05907 0.00352 0.07092 0.01317 0.00989 0.02142 0.00451 -0.00034 -0.00112 0.00537 -0.00012 -0.00020 -0.00017 0.00011 -0.00022 -0.00015 0.00396 0.00061 -0.00095 -0.00055 0.01845 0.03027 0.01997 -0.00029 0.02208 0.02974 0.01557 -0.00092 0.09777 -0.00150 0.07670 -0.01835 -0.11892 0.06543 0.08575 -0.01310 0.03465 -0.02135 -0.64987 0.12269 -0.38638 -0.51087 0.44027 -0.24075 -0.75761 -0.87673 0.42057 0.30491 -0.25043 -0.18823 -0.21874 -0.96572 0.89756 0.38493 -0.80605 -0.74409 0.31965 0.21359 -0.15593 0.31093 -0.19820 -0.01681 0.55626 0.03388 -0.08508 0.62020 -0.69297 0.08263 -0.23622 -0.43715 1.13556 -0.03897 0.37850 0.40905 -0.43793 -0.42571 0.46578 0.19809 -0.32850 0.84062 1.00216 -0.02404 0.78292 -0.32611 1.05354 0.14615 -0.05426 -0.89494 1.99113 -0.17370 0.04696 0.42496 0.64062 -1.01214 0.37187 0.69945 0.04947 -0.01680 -0.06125 -0.11471 -0.08652 -0.02507 0.06904 0.01492 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.17428 0.81415 0.72713 0.56489 0.88255 0.86714 0.89275 0.05884 0.00962 0.09322 1.17427 0.81423 0.72430 0.62302 0.88833 0.88453 0.90038 0.11738 0.14408 0.16402 1.17425 0.81427 0.72407 0.60870 0.87960 0.89167 0.90601 0.11364 0.15272 0.17651 1.17423 0.81424 0.72775 0.61664 0.90259 0.86991 0.92262 0.16100 0.04373 0.20002 1.17442 0.81412 0.75152 0.49669 0.92244 0.91126 0.76815 0.02424 0.10663 0.24789 1.17442 0.81417 0.75205 0.49718 0.92692 0.90747 0.76732 0.04807 0.06469 0.25380 1.17424 0.81430 0.72851 0.67564 0.90059 0.92179 0.89490 0.20515 0.23160 0.17878 0.52093 0.27086 0.51927 0.27988 0.51903 0.27206 0.51928 0.26773 0.51975 0.27168 0.51755 0.26955 0.51600 0.27037 0.52217 0.26510 0.52207 0.27242 0.51624 0.26959 0.51556 0.26770 0.51498 0.25804 0.0374 0.3160 -0.0669 0.3251 -42.8502 -43.5517 -45.3074 0.3079 0.8685 -0.0796 1.0529 0.3514 -1.4043 0.3079 0.8685 -0.0796 7.2178 -8.7778 -2.8584 0.8617 -3.1404 -1.8838 2.0200 0.7132 -1.3281 -1.3510 -556.9054 -329.6976 -139.5859 -3.4709 7.8557 -2.3992 0.1042 6.3160 0.5621 -141.5902 -116.4151 -87.2759 -2.1233 2.1194 1.4713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,4,6,3,5,2,1/CRV:3.3,5.3/rA:19CCCCC3C3CHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.555035 0.000000 2.569685 1.547344 0.000000 3.051340 2.544189 1.546749 0.000000 1.523143 2.535604 2.874611 2.535940 0.000000 2.548705 2.874242 2.536441 1.518998 1.360073 0.000000 1.554861 2.583594 3.307566 4.052380 2.536480 3.569678 0.000000 1.111455 2.173117 3.488788 3.901351 2.139137 3.287973 2.156506 0.000000 2.191642 1.107619 2.195858 3.509998 3.478778 3.935799 2.692105 2.614835 0.000000 2.185060 1.108849 2.172415 2.760339 2.916398 3.125033 3.501187 2.376558 1.781870 0.000000 2.802225 2.183186 1.107788 2.178698 3.120722 2.904120 2.997850 3.857239 2.551814 3.089946 0.000000 3.528727 2.192731 1.106739 2.191247 3.937076 3.483961 4.233304 4.332104 2.503117 2.533968 1.778707 0.000000 3.972625 3.499926 2.192544 1.108707 3.333219 2.161027 4.733269 4.906820 4.355652 3.816313 2.441121 2.602263 0.000000 3.640087 2.927773 2.191369 1.111460 3.166158 2.160274 4.867839 4.274398 3.888215 2.709247 3.086439 2.449186 1.769739 0.000000 2.241671 3.531841 3.964759 3.527414 1.100287 2.127929 2.924936 2.502084 4.391356 3.852671 4.111149 5.035391 4.216886 4.105924 0.000000 3.537322 3.967101 3.528679 2.245680 2.128058 1.099683 4.464749 4.171620 5.034886 4.126566 3.824751 4.396137 2.502209 2.682497 2.439983 0.000000 2.204317 2.867304 3.813811 4.822268 3.495549 4.526474 1.106319 2.468271 2.542166 3.732787 3.536187 4.555731 5.546611 5.548449 3.894658 5.482740 0.000000 2.209434 3.545988 4.239124 4.725058 2.745151 3.921617 1.106000 2.536187 3.752050 4.353681 3.901366 5.234263 5.357412 5.557741 2.697654 4.628421 1.790255 0.000000 2.206272 2.827552 3.021260 3.822946 2.861046 3.552935 1.105207 3.089440 2.931186 3.887734 2.369843 3.911891 4.277700 4.784183 3.377641 4.412628 1.792730 1.783670 0.000000 3.9477816 2.4324016 1.8112392 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2191 LenP2D= 8327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.327539418364 -273.386404062117 -0.058864643752 -273.530006742466 -0.143602680349 -273.529310454512 0.000696287953 -273.531565011616 -0.002254557104 -273.531774577243 -0.000209565627 -273.531782949092 -0.000008371849 -273.531836682549 -0.000053733456 -273.531836898397 -0.000000215849 -273.531836882051 0.000000016347 -273.531836914068 -0.000000032018 -273.531836916765 -0.000000002697 -273.531836916881 -0.000000000116 -273.531836916883 -0.000000000001 -273.531836917 14 2.723466309938e+02 -1.254250364275e+03 3.983050106277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10954963. IVT= 46412 IEndB= 46412 NGot= 2818572288 MDV= 2808555532 LenX= 2808555532 LenY= 2808546255 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47258442e-02 1.24304488e-01 -2.63322681e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000024641 0.002470870 0.000951899 0.002330117 -0.000890979 -0.003751034 0.000140565 0.001593508 0.001936778 0.002264922 0.001247367 0.001061333 -0.008792806 0.000253474 -0.005988200 0.009004525 -0.000732291 0.003479729 -0.007198200 -0.000029617 0.002793870 -0.005324835 -0.001832076 -0.006404237 -0.005765524 0.004471258 0.000591742 0.002842969 -0.000105293 -0.006606304 -0.002575400 -0.000135794 0.006453542 0.003281855 0.006273708 -0.000279391 0.007135285 -0.000752085 0.004768757 0.007545770 0.001785548 -0.005729814 -0.005541839 -0.007101974 -0.000663654 0.005792488 -0.007024947 0.001531757 -0.005140369 0.005580622 -0.000854528 -0.003646421 -0.005658246 0.001899836 0.003622256 0.000586948 0.004807918 0.009004525 0.004317202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -273.535120373907 -273.535173556782 -0.000053182876 -273.535173572652 -0.000000015869 -273.535233640440 -0.000060067788 -273.535233853738 -0.000000213298 -273.535233793308 0.000000060430 -273.535233887641 -0.000000094333 -273.535233890178 -0.000000002537 -273.535233890252 -0.000000000074 -273.535233890253 -0.000000000002 -273.535233890 10 2.719375645721e+02 -1.246582731680e+03 3.947210592797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10954008. IVT= 46412 IEndB= 46412 NGot= 2818572288 MDV= 2808555532 LenX= 2808555532 LenY= 2808546255 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= 4465 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 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 -9.898339 -9.889809 -9.888971 -9.886463 -9.885467 -9.883812 -9.877728 -0.748539 -0.680917 -0.658413 -0.602078 -0.534856 -0.524077 -0.440882 -0.431486 -0.396545 -0.373310 -0.364785 -0.344819 -0.338918 -0.325082 -0.310054 -0.305358 -0.271091 -0.263465 -0.254112 -0.201792 -0.005903 0.096743 0.108103 0.117875 0.122818 0.127385 0.137800 0.147515 0.160673 0.167384 0.173388 0.190135 0.195239 0.199757 0.208216 0.219103 0.226832 0.244916 0.264328 0.271081 0.287715 0.300803 0.314215 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.17434 0.81416 0.72551 0.58392 0.87191 0.85934 0.88407 0.06125 0.01161 0.09653 1.17431 0.81425 0.72308 0.63800 0.88057 0.87851 0.89196 0.11242 0.14489 0.15870 1.17430 0.81429 0.72305 0.62488 0.87018 0.88659 0.89686 0.11323 0.15658 0.16702 1.17428 0.81426 0.72564 0.63823 0.89308 0.86093 0.91407 0.15928 0.04974 0.20131 1.17447 0.81415 0.75172 0.51249 0.91407 0.90271 0.76085 0.02234 0.10219 0.25303 1.17447 0.81420 0.75186 0.51567 0.91723 0.89851 0.76064 0.04346 0.06213 0.25921 1.17428 0.81433 0.72690 0.68891 0.89139 0.91579 0.88766 0.20168 0.23385 0.18083 0.51516 0.28332 0.51470 0.29101 0.51424 0.28222 0.51428 0.28095 0.51522 0.28187 0.51261 0.27797 0.50995 0.28053 0.51645 0.27943 0.51609 0.28515 0.51164 0.27632 0.51126 0.27356 0.51123 0.26672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.082631 -0.416691 -0.426973 -0.430825 -0.208007 -0.197375 -0.715609 0.201513 0.194284 0.203542 0.204769 0.202904 0.209415 0.209528 0.204122 0.198764 0.212036 0.215183 0.222052 0.00000 4.63762528e-03 1.19972612e-01 -2.19622306e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0118 0.3049 -0.0558 0.3102 -42.6965 -43.7414 -45.5852 0.3259 0.8291 -0.1569 1.3112 0.2663 -1.5775 0.3259 0.8291 -0.1569 7.0546 -9.0512 -3.0492 0.7191 -3.2014 -1.7067 1.7347 0.7635 -1.0064 -1.1952 -578.8794 -331.7331 -141.5539 -3.5613 10.0088 -0.9252 -1.1044 7.0959 -0.2547 -145.8331 -120.9224 -88.2632 -3.0401 2.6901 1.9379 0 -273.5352339 8.363E-9 4.999E-5 0.9748674,0.197979,-1.1728464,0.2422837,0.6164354,-0.1166876 C01 [X(C7H12)] 0.0046376 0.1199726 -0.0219622 @ -0.000037027 -0.000093448 0.000036677 0.000007536 -0.000008064 0.000040687 -0.000013954 -0.000026673 -0.000026037 0.000119810 -0.000033503 0.000086044 -0.000108772 0.000060286 -0.000032068 0.000115565 -0.000076364 -0.000001475 0.000103813 -0.000039105 -0.000117049 0.000058350 0.000029539 -0.000011865 -0.000003289 -0.000011383 -0.000002648 0.000002217 0.000088823 0.000002054 0.000009309 0.000019751 0.000001466 0.000038699 -0.000021876 0.000004759 -0.000043975 -0.000014754 -0.000063237 -0.000064268 0.000045078 -0.000019335 -0.000034470 0.000023751 -0.000008648 -0.000059355 0.000002246 0.000024332 -0.000025183 0.000016843 0.000058528 -0.000054505 0.000037615 0.000025525 -0.000010501 0.000001239 0.000002288 84.0749 AuxInfo=1/0/N:7,4,6,3,5,2,1/CRV:3.3,5.3/rA:19CCCCC3C3CHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000011573 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,4,6,3,5,2,1/CRV:3.3,5.3/rA:19CCCCC3C3CHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12580.inp" -scrdir="/scratch/" chk=000011573-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000011573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 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 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 (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| 0.000121 0.000047 0.007833 0.003190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.869154e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 306.3888769733 94 216 94 27 27 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,4,6,3,5,2,1/CRV:3.3,5.3/rA:19CCCCC3C3CHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.555034 0.000000 2.569685 1.547344 0.000000 3.051340 2.544188 1.546748 0.000000 1.523143 2.535603 2.874611 2.535940 0.000000 2.548706 2.874242 2.536441 1.518998 1.360074 0.000000 1.554860 2.583594 3.307566 4.052380 2.536480 3.569679 0.000000 1.111455 2.173117 3.488788 3.901351 2.139137 3.287973 2.156505 0.000000 2.191642 1.107619 2.195857 3.509997 3.478778 3.935799 2.692105 2.614835 0.000000 2.185060 1.108850 2.172415 2.760339 2.916398 3.125033 3.501187 2.376558 1.781870 0.000000 2.802225 2.183186 1.107788 2.178698 3.120722 2.904120 2.997850 3.857239 2.551813 3.089946 0.000000 3.528728 2.192732 1.106739 2.191247 3.937076 3.483962 4.233305 4.332105 2.503117 2.533969 1.778707 0.000000 3.972625 3.499925 2.192543 1.108706 3.333219 2.161026 4.733269 4.906819 4.355651 3.816313 2.441120 2.602262 0.000000 3.640088 2.927774 2.191368 1.111460 3.166158 2.160274 4.867839 4.274398 3.888214 2.709247 3.086439 2.449185 1.769738 0.000000 2.241671 3.531840 3.964759 3.527414 1.100286 2.127928 2.924937 2.502083 4.391356 3.852671 4.111149 5.035391 4.216886 4.105923 0.000000 3.537322 3.967101 3.528680 2.245681 2.128058 1.099682 4.464749 4.171620 5.034886 4.126566 3.824752 4.396138 2.502210 2.682497 2.439982 0.000000 2.204317 2.867303 3.813811 4.822267 3.495548 4.526474 1.106319 2.468271 2.542166 3.732787 3.536186 4.555731 5.546610 5.548448 3.894658 5.482740 0.000000 2.209434 3.545987 4.239123 4.725057 2.745150 3.921617 1.105999 2.536186 3.752050 4.353681 3.901365 5.234263 5.357412 5.557741 2.697655 4.628421 1.790255 0.000000 2.206272 2.827551 3.021260 3.822946 2.861046 3.552935 1.105207 3.089440 2.931187 3.887734 2.369843 3.911892 4.277700 4.784183 3.377641 4.412628 1.792730 1.783669 0.000000 C7H12 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 84.0749 AuxInfo=1/0/N:7,4,6,3,5,2,1/CRV:3.3,5.3/rA:19CCCCC3C3CHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 3.9477818 2.4324016 1.8112391 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= 2211 NPrTT= 10914 LenC2= 2191 LenP2D= 8327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.346003032060 -273.399756669236 -0.053753637177 -273.533482670473 -0.133726001236 -273.532538900937 0.000943769535 -273.534967132721 -0.002428231784 -273.535164594306 -0.000197461585 -273.535173209538 -0.000008615232 -273.535241345075 -0.000068135537 -273.535241614498 -0.000000269424 -273.535241603621 0.000000010877 -273.535241628934 -0.000000025313 -273.535241632093 -0.000000003159 -273.535241632256 -0.000000000163 -273.535241632256 0.000000000000 -273.535241632 14 2.719375404911e+02 -1.246582714887e+03 3.947210557905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10954168. IVT= 46572 IEndB= 46572 NGot= 2818572288 MDV= 2808555372 LenX= 2808555372 LenY= 2808546095 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10953698. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.02D-15 1.67D-09 XBig12= 1.17D+02 8.26D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.02D-15 1.67D-09 XBig12= 3.03D+01 1.94D+00. 57 vectors produced by pass 2 Test12= 3.02D-15 1.67D-09 XBig12= 7.55D-02 4.31D-02. 57 vectors produced by pass 3 Test12= 3.02D-15 1.67D-09 XBig12= 6.71D-06 2.36D-04. 21 vectors produced by pass 4 Test12= 3.02D-15 1.67D-09 XBig12= 2.66D-10 2.33D-06. 2 vectors produced by pass 5 Test12= 3.02D-15 1.67D-09 XBig12= 5.40D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 251 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.378 -0.363 69.539 -2.978 -0.222 57.071 148.031 -2.299 105.607 -10.120 -0.047 93.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT271.400S 2017-04-17T02:46:24.000+02:00 -9.89834 -9.88981 -9.88897 -9.88646 -9.88547 -9.88381 -9.87772 -0.74854 -0.68092 -0.65841 -0.60208 -0.53486 -0.52408 -0.44088 -0.43149 -0.39654 -0.37331 -0.36478 -0.34482 -0.33892 -0.32508 -0.31005 -0.30536 -0.27109 -0.26346 -0.25411 -0.20179 -0.00591 0.09674 0.10810 0.11787 0.12282 0.12739 0.13780 0.14751 0.16067 0.16739 0.17339 0.19013 0.19524 0.19976 0.20822 0.21910 0.22683 0.24492 0.26433 0.27108 0.28771 0.30080 0.31421 0.31682 0.34452 0.35111 0.37686 0.39145 0.39507 0.41280 0.42492 0.44537 0.45710 0.47555 0.48239 0.49643 0.53447 0.56548 0.62341 0.66407 0.66597 0.71083 0.86794 0.90989 0.94175 0.95736 0.97984 1.01563 1.04203 1.08194 1.10516 1.11610 1.13107 1.15209 1.17955 1.20250 1.25073 1.33112 1.39364 1.43983 22.40423 22.56307 22.58139 22.64717 22.66189 22.67553 22.73197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.082633 -0.416633 -0.427057 -0.430774 -0.208058 -0.197373 -0.715566 0.201512 0.194283 0.203533 0.204792 0.202911 0.209410 0.209514 0.204131 0.198768 0.212025 0.215172 0.222044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.118879 -0.018817 -0.019354 -0.011850 -0.003928 0.001395 -0.066326 0.00000 6.70745502e-03 -1.19871184e-01 2.20272667e-02 8.63777644e+01 -3.63407828e-01 6.95388214e+01 -2.97792802e+00 -2.21719655e-01 5.70714703e+01 -4.0245 -0.0003 0.0002 0.0007 7.9868 20.3565 113.9090 210.5743 232.2191 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 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 113.8392 210.5733 232.2184 273.2083 363.1873 439.6429 471.7159 533.5095 697.9272 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