Gaussian 09 GINC-KIMIK2062 CBGUSER 000087985 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:7,5,9,6,4,3,8,2,1/CRV:4.3,6.3,7.3,8.1/rA:21OO1C3CCC3CC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s1s2;s8;s4;s4;s5;s5;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8929.inp" -scrdir="/scratch/" chk=000087985.chk nprocshared=4 mem=3GB #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 000087985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 9 4 8 8 4 5 6 10 11 12 13 14 7 15 16 17 18 9 19 20 21 1.4218 1.3676 1.2235 1.5048 1.5075 1.3469 1.0968 1.0968 1.0947 1.0962 1.0927 1.4947 1.089 1.0939 1.0953 1.0921 1.4987 1.0929 1.0928 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 1 1 1 3 3 10 3 3 3 12 12 13 3 3 7 6 6 6 16 16 17 1 1 2 8 8 8 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 5 6 6 3 10 11 10 11 11 12 13 14 13 14 14 7 15 15 16 17 18 17 18 18 2 9 9 19 20 21 20 21 21 115.7964 114.8728 125.0766 120.0393 109.3289 109.2257 109.859 110.5366 109.4801 108.3962 110.3175 110.0172 113.7487 108.0271 108.7592 105.7333 128.2427 117.4334 114.3232 110.0576 109.1823 113.8207 107.9422 108.9853 106.6467 126.061 109.8842 124.0548 109.8012 109.8034 109.3808 110.6526 108.5849 108.5856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 15 15 15 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 3 10 11 2 9 1 10 11 1 10 11 12 13 14 12 13 14 7 15 7 15 16 17 18 16 17 18 19 20 21 19 20 21 -179.9951 58.9377 -59.8339 0.0019 179.9762 59.73 179.9978 -60.6632 -119.0454 1.2224 120.5614 -80.2405 38.8443 157.2417 98.6019 -142.3133 -23.916 178.7209 -1.5895 0.0043 179.6939 104.1843 -137.5055 -18.4837 -75.5134 42.7969 161.8186 60.9732 -60.9024 -179.9657 -119.0519 119.0725 0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2926 LenP2D= 10313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.96D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00148 0.00205 0.00524 0.00785 0.01506 0.01846 0.02419 0.03155 0.04682 0.06392 0.06781 0.06933 0.07163 0.07277 0.07372 0.07476 0.07507 0.11470 0.14608 0.15828 0.15964 0.16006 0.16060 0.16143 0.16157 0.16235 0.16490 0.16578 0.16810 0.20883 0.21245 0.22961 0.25056 0.26407 0.28693 0.30426 0.31667 0.32592 0.33665 0.34048 0.34148 0.34262 0.34347 0.34387 0.34428 0.34513 0.34543 0.34726 0.34840 0.34942 0.36432 0.39232 0.43146 0.52987 0.62153 0.92804 RFO step: Lambda=-1.84225109D-07. 1 2 3 0.00277015 0.00000528 0.00000000 0.00000494 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.85089 2.64647 2.36680 2.86064 2.86438 2.57932 2.08242 2.09096 2.09207 2.09153 2.08159 2.85530 2.08239 2.09290 2.09360 2.08318 2.86225 2.08864 2.08160 2.07878 2.04733 2.01111 2.07715 2.19474 1.92773 1.82658 1.86846 1.95238 1.95221 1.93061 1.92677 1.93307 1.96859 1.85941 1.88111 1.89079 2.23385 2.04703 2.00231 1.93348 1.92848 1.97218 1.86054 1.88377 1.88099 2.16164 1.92151 2.19989 1.90962 1.93308 1.91487 1.87836 1.89612 1.93101 -1.92968 2.24947 0.19966 0.01932 -3.10478 1.10040 3.12744 -0.97883 -2.06067 -0.03363 2.14329 -1.14981 0.90536 3.02785 2.01276 -2.21525 -0.09276 -3.09757 0.04173 0.02231 -3.12157 2.13906 -2.08623 0.02282 -1.00030 1.05760 -3.11654 1.38118 -0.68666 -2.82341 -1.74244 2.47290 0.33615 0.00000 -0.00016 0.00016 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00005 0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00006 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00012 -0.00007 -0.00001 0.00000 -0.00006 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00007 -0.00001 0.00007 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00013 -0.00005 -0.00018 0.00007 -0.00003 0.00004 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00004 -0.00013 0.00008 0.00005 -0.00023 0.00032 -0.00008 0.00022 -0.00004 -0.00019 -0.00012 -0.00004 0.00005 0.00018 -0.00010 0.00005 0.00003 -0.00005 0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00008 -0.00013 -0.00001 -0.00004 0.00016 -0.00006 -0.00412 -0.00445 -0.00436 0.00096 0.00052 0.00069 0.00107 0.00096 0.00045 0.00083 0.00072 -0.00024 -0.00013 -0.00006 0.00001 0.00013 0.00020 0.00015 0.00016 -0.00012 -0.00011 0.00146 0.00145 0.00148 0.00145 0.00145 0.00147 -0.00138 -0.00130 -0.00114 -0.00183 -0.00175 -0.00159 0.00009 -0.00008 0.00011 0.00006 0.00003 0.00001 -0.00006 0.00004 0.00002 -0.00010 0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00003 -0.00008 -0.00001 0.00007 -0.00003 -0.00010 0.00000 -0.00005 0.00006 0.00047 -0.00041 0.00005 -0.00011 -0.00006 0.00005 0.00003 -0.00005 0.00009 -0.00003 -0.00013 0.00009 -0.00017 -0.00004 0.00021 -0.00003 0.00005 -0.00011 -0.00006 0.00006 0.00010 -0.00008 0.00004 0.00004 0.00004 0.00003 0.00003 -0.00018 0.00012 -0.00003 0.00101 0.00113 0.00125 0.00028 0.00040 0.00029 0.00001 -0.00005 0.00038 0.00010 0.00004 0.00002 -0.00004 0.00011 -0.00008 -0.00014 0.00001 -0.00001 0.00006 0.00009 0.00016 0.00111 0.00104 0.00113 0.00103 0.00097 0.00105 -0.00214 -0.00196 -0.00195 -0.00201 -0.00183 -0.00183 0.00010 -0.00021 0.00006 -0.00012 0.00011 -0.00002 -0.00002 0.00002 0.00003 -0.00010 0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00002 0.00008 -0.00005 -0.00007 -0.00014 0.00003 0.00011 0.00025 -0.00009 -0.00003 0.00011 -0.00010 -0.00014 -0.00010 -0.00009 0.00014 0.00014 -0.00024 0.00014 -0.00014 -0.00009 0.00023 -0.00007 0.00006 -0.00015 -0.00005 0.00009 0.00013 -0.00006 0.00003 0.00003 0.00012 -0.00010 0.00002 -0.00022 0.00028 -0.00009 -0.00312 -0.00332 -0.00311 0.00124 0.00093 0.00097 0.00108 0.00091 0.00083 0.00094 0.00077 -0.00023 -0.00017 0.00005 -0.00007 -0.00001 0.00021 0.00013 0.00022 -0.00003 0.00005 0.00256 0.00250 0.00260 0.00248 0.00241 0.00252 -0.00352 -0.00326 -0.00309 -0.00384 -0.00358 -0.00341 2.85099 2.64626 2.36686 2.86051 2.86449 2.57930 2.08240 2.09099 2.09211 2.09143 2.08163 2.85532 2.08236 2.09290 2.09359 2.08313 2.86220 2.08862 2.08168 2.07873 2.04726 2.01097 2.07718 2.19485 1.92798 1.82649 1.86843 1.95249 1.95211 1.93047 1.92667 1.93298 1.96873 1.85955 1.88087 1.89093 2.23371 2.04693 2.00254 1.93341 1.92854 1.97203 1.86049 1.88386 1.88112 2.16158 1.92154 2.19992 1.90974 1.93297 1.91488 1.87814 1.89640 1.93092 -1.93279 2.24615 0.19655 0.02056 -3.10385 1.10137 3.12852 -0.97792 -2.05984 -0.03269 2.14406 -1.15004 0.90519 3.02790 2.01270 -2.21526 -0.09255 -3.09744 0.04195 0.02228 -3.12151 2.14162 -2.08374 0.02542 -0.99782 1.06001 -3.11402 1.37766 -0.68992 -2.82650 -1.74629 2.46932 0.33274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000036 0.009470 0.002770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.648728e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 9 4 8 8 4 5 6 10 11 12 13 14 7 15 16 17 18 9 19 20 21 1.5086 1.4005 1.2525 1.5138 1.5158 1.3649 1.102 1.1065 1.1071 1.1068 1.1015 1.511 1.102 1.1075 1.1079 1.1024 1.5146 1.1053 1.1015 1.1 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 4 4 4 5 1 1 1 3 3 10 3 3 3 12 12 13 3 3 7 6 6 6 16 16 17 1 1 2 8 8 8 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 5 6 6 3 10 11 10 11 11 12 13 14 13 14 14 7 15 15 16 17 18 17 18 18 2 9 9 19 20 21 20 21 21 117.3034 115.228 119.0121 125.7493 110.4509 104.6556 107.055 111.8631 111.8533 110.6158 110.3959 110.7565 112.7917 106.5363 107.7795 108.3343 127.9902 117.2859 114.7238 110.7803 110.494 112.9978 106.6009 107.9318 107.7726 123.8528 110.0942 126.0446 109.4129 110.7571 109.7137 107.6219 108.6398 110.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 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 8 8 8 4 4 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 15 15 15 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 4 4 4 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 3 10 11 2 9 1 10 11 1 10 11 12 13 14 12 13 14 7 15 7 15 16 17 18 16 17 18 19 20 21 19 20 -110.5622 128.8853 11.4395 1.1069 -177.8908 63.0481 179.1892 -56.0829 -118.0677 -1.9266 122.8013 -65.8794 51.8731 173.4832 115.3229 -126.9246 -5.3145 -177.4778 2.3912 1.2785 -178.8525 122.5589 -119.5324 1.3072 -57.3129 60.5958 -178.5645 79.1358 -39.3427 -161.7692 -99.8347 141.6868 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 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3.251444 3.888813 3.107355 3.947859 3.865788 3.245810 0.000000 3.365425 3.199389 2.170627 2.777630 1.106789 3.315894 3.995373 3.502944 4.760804 3.804690 2.588873 1.774289 0.000000 4.082010 4.696934 2.191920 3.516531 1.101531 2.743232 2.786827 4.621927 5.659292 4.355341 3.814920 1.784304 1.790351 0.000000 3.678824 5.416428 2.110998 2.627375 3.532004 1.101951 2.211343 4.965944 6.041656 2.255160 3.440190 4.138746 4.192618 3.831955 0.000000 5.660933 6.992134 3.310279 4.536435 3.965757 2.167254 1.107517 6.764763 7.908499 4.568861 5.073865 4.813609 4.596129 3.540112 2.558664 0.000000 5.261018 6.982778 3.291904 4.546565 3.921692 2.163917 1.107884 6.466385 7.337359 4.590622 5.372308 4.409237 4.864337 3.527590 2.574324 1.776265 0.000000 5.101541 6.297141 2.782560 4.279708 2.803505 2.190828 1.102372 6.042105 7.064956 4.691656 4.836200 3.495520 3.596248 2.074923 3.136010 1.787067 1.785556 0.000000 2.807852 3.054795 5.268516 4.189639 5.511926 6.290336 7.607258 2.151409 1.105263 4.503047 4.377866 4.887143 5.616081 6.535380 6.351647 8.449247 7.875542 7.783072 0.000000 2.527683 3.271628 4.606425 4.008114 4.573221 5.614363 6.711476 2.165665 1.101536 4.551827 4.435963 3.714069 4.898694 5.453977 5.901285 7.681136 6.884384 6.733002 1.781050 0.000000 3.315323 2.645052 5.402816 4.609993 5.142499 6.620393 7.786148 2.151342 1.100041 5.280289 4.602607 4.368488 5.076298 6.100514 6.962400 8.674000 8.158500 7.709186 1.791341 1.810439 0.000000 3.8430723 0.7076576 0.6851674 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2933 LenP2D= 10362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.87D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.559520769385 -423.560085857570 -0.000565088185 -423.725185973747 -0.165100116177 -423.223946818157 0.501239155591 -423.778255049186 -0.554308231029 -423.822314313146 -0.044059263960 -423.823506172321 -0.001191859175 -423.823575326818 -0.000069154497 -423.823581732467 -0.000006405649 -423.823583791358 -0.000002058891 -423.823618278571 -0.000034487213 -423.823618390261 -0.000000111690 -423.823618366395 0.000000023866 -423.823618396166 -0.000000029771 -423.823618397726 -0.000000001560 -423.823618397767 -0.000000000041 -423.823618397782 -0.000000000015 -423.823618397784 -0.000000000002 -423.823618398 18 4.223298694043e+02 -1.875921761898e+03 5.865209615493e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22514614. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.91242791e-01 6.00183134e-01 2.62084276e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003852551 0.023025396 0.011758452 0.004863165 -0.038593099 -0.021529676 -0.002509923 0.018722104 -0.005266970 -0.034796997 -0.026313027 -0.007719991 0.003742443 0.001738005 -0.006698062 0.005148650 -0.014686688 0.005843762 0.000396669 0.001965018 0.002718947 0.015382414 0.030120061 0.017960191 0.007815458 -0.000081588 0.001132216 0.000929050 -0.007153845 0.000493749 0.004289223 -0.001933453 -0.006901617 0.003157865 0.006891013 0.002297120 0.005885075 0.002745735 -0.005073618 -0.006156750 0.000446851 0.001857583 0.001945610 -0.008290866 0.004025063 -0.008216985 -0.003001145 -0.003987129 -0.003953295 -0.002821094 0.005801551 -0.000653924 0.005860933 -0.002994645 -0.002736773 0.005230416 0.005730692 -0.002238347 0.007871798 0.001163458 0.003854822 -0.001742526 -0.000611076 0.038593099 0.010995206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -423.834736789474 -423.835179403122 -0.000442613649 -423.835175952991 0.000003450131 -423.835181406092 -0.000005453101 -423.835182601302 -0.000001195210 -423.835273962333 -0.000091361031 -423.835274073785 -0.000000111452 -423.835274059666 0.000000014119 -423.835274080590 -0.000000020924 -423.835274082985 -0.000000002395 -423.835274083110 -0.000000000126 -423.835274083165 -0.000000000054 -423.835274083 12 4.217387267919e+02 -1.873108140455e+03 5.855844445637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22515355. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.799394 -18.757312 -10.027450 -9.949420 -9.912223 -9.906418 -9.904616 -9.893487 -9.888095 -0.999329 -0.924099 -0.742972 -0.691847 -0.662436 -0.629128 -0.582066 -0.505007 -0.468517 -0.440702 -0.433263 -0.414051 -0.403865 -0.383519 -0.371673 -0.361018 -0.354081 -0.350060 -0.337197 -0.330430 -0.320909 -0.301826 -0.296168 -0.251481 -0.228664 -0.209710 -0.043117 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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|20 H 1S|2S|21 H 1S|2S 1.13245 0.85925 0.95423 0.89782 1.03659 1.17909 1.18634 0.23115 0.39664 0.38833 1.13254 0.85916 0.97579 0.85769 1.23686 1.08924 1.04995 0.43593 0.39623 0.22225 1.17445 0.81413 0.75927 0.33617 0.89013 0.85589 0.81213 -0.08104 -0.09578 0.06632 1.17442 0.81407 0.74534 0.69588 0.79776 0.86196 0.92900 0.08305 0.14489 0.21354 1.17419 0.81431 0.72224 0.73313 0.93364 0.88774 0.91132 0.23887 0.17524 0.20800 1.17446 0.81413 0.75186 0.52258 0.89544 0.87589 0.80389 0.04317 0.19934 0.22593 1.17421 0.81435 0.72512 0.70822 0.88335 0.91912 0.92267 0.16175 0.20571 0.21702 1.17470 0.81406 0.81531 0.21861 0.80674 0.75382 0.85936 0.07189 0.12783 0.05599 1.17417 0.81434 0.72779 0.71159 0.90518 0.91788 0.92110 0.18455 0.19960 0.19387 0.51541 0.25732 0.50559 0.25109 0.50696 0.25743 0.50686 0.25708 0.51234 0.26623 0.51613 0.27341 0.50702 0.26556 0.50638 0.26381 0.51181 0.26605 0.50248 0.24865 0.50466 0.24714 0.50512 0.25112 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.261888 -0.255634 0.468338 -0.459900 -0.798682 -0.306681 -0.731519 0.301693 -0.750080 0.227274 0.243319 0.235611 0.236061 0.221426 0.210455 0.227422 0.229816 0.222146 0.248866 0.248198 0.243758 0.00000 -4.88389962e-01 5.95587533e-02 6.41337891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2414 0.1514 1.6301 2.0546 -49.4613 -51.6121 -59.8443 1.8450 5.4024 -0.3604 4.1780 2.0271 -6.2051 1.8450 5.4024 -0.3604 20.6248 -21.2980 8.6433 10.0834 -0.3588 23.3264 -1.1614 -7.0362 3.4473 4.5510 -1724.9804 -255.0672 -253.1615 -58.2391 59.0272 -75.3899 16.3779 34.8874 22.0364 -334.8046 -365.1136 -82.4592 1.7653 7.0675 -28.2056 0 -423.8352741 8.943E-9 5.929E-5 3.1062063,1.5071158,-4.6133221,1.3716885,4.0165791,-0.2679141 C01 [X(C7H12O2)] -0.48839 0.0595588 0.6413379 @ 0.000143319 -0.000005880 -0.000050584 0.000011239 0.000006840 -0.000154096 -0.000012953 -0.000049880 -0.000021172 -0.000036501 0.000047824 0.000017821 0.000034151 -0.000032515 -0.000124590 -0.000009289 -0.000087363 0.000054521 -0.000028179 0.000091827 -0.000009450 -0.000108556 -0.000024915 0.000298535 0.000007276 -0.000044563 -0.000096892 0.000025055 0.000037320 0.000010611 -0.000020341 0.000012386 -0.000008923 -0.000013529 0.000031376 0.000014756 -0.000009319 -0.000015029 0.000051383 0.000002511 0.000035776 0.000011043 0.000032807 0.000022195 -0.000021055 -0.000003279 -0.000007074 0.000003680 -0.000001927 -0.000011221 -0.000022991 0.000026682 -0.000034467 -0.000012887 -0.000024984 0.000011490 0.000036585 -0.000005991 0.000026579 0.000012053 -0.000008193 -0.000010707 0.000011655 116.0737 AuxInfo=1/0/N:7,5,9,6,4,3,8,2,1/CRV:4.3,6.3,7.3,8.1/rA:21OO1C3CCC3CC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s1s2;s8;s4;s4;s5;s5;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000087985 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,5,9,6,4,3,8,2,1/CRV:4.3,6.3,7.3,8.1/rA:21OO1C3CCC3CC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s1s2;s8;s4;s4;s5;s5;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10342.inp" -scrdir="/scratch/" chk=000087985-Freq.chk nprocshared=4 mem=3GB #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 000087985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000286 0.000067 0.073312 0.020492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.389516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 441.9496918666 114 264 114 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 21 21 21 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 0 116.0737 AuxInfo=1/0/N:7,5,9,6,4,3,8,2,1/CRV:4.3,6.3,7.3,8.1/rA:21OO1C3CCC3CC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s1s2;s8;s4;s4;s5;s5;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341815 0.000000 2.482619 3.752761 0.000000 1.508628 2.806377 1.513784 0.000000 3.056309 3.630298 1.515765 2.558330 0.000000 3.509446 5.060478 1.364915 2.481675 2.564760 0.000000 4.865277 6.323033 2.585502 3.936491 3.180878 1.510957 0.000000 1.400451 1.252459 3.461550 2.485050 3.545783 4.683317 5.979067 0.000000 2.390169 2.468854 4.669486 3.802427 4.666195 5.796799 7.021945 1.514636 0.000000 2.081232 3.622170 2.179054 1.101969 3.512321 2.592030 4.098823 3.202336 4.362871 0.000000 2.116469 2.292885 2.182389 1.106489 2.824358 3.240899 4.608877 2.493073 3.980501 1.815845 0.000000 2.788592 3.408862 2.166286 2.876939 1.107078 3.251444 3.888813 3.107356 3.947859 3.865788 3.245811 0.000000 3.365425 3.199389 2.170627 2.777631 1.106790 3.315894 3.995373 3.502944 4.760804 3.804690 2.588873 1.774289 0.000000 4.082011 4.696935 2.191920 3.516532 1.101532 2.743232 2.786827 4.621928 5.659293 4.355341 3.814921 1.784305 1.790351 0.000000 3.678824 5.416429 2.110998 2.627376 3.532003 1.101950 2.211342 4.965944 6.041657 2.255161 3.440190 4.138746 4.192618 3.831954 0.000000 5.660933 6.992135 3.310279 4.536435 3.965757 2.167254 1.107517 6.764764 7.908499 4.568861 5.073865 4.813610 4.596130 3.540112 2.558664 0.000000 5.261017 6.982779 3.291904 4.546566 3.921691 2.163917 1.107883 6.466386 7.337359 4.590623 5.372307 4.409237 4.864336 3.527589 2.574323 1.776265 0.000000 5.101541 6.297141 2.782560 4.279708 2.803505 2.190829 1.102372 6.042105 7.064956 4.691656 4.836200 3.495520 3.596247 2.074923 3.136009 1.787067 1.785556 0.000000 2.807852 3.054795 5.268516 4.189639 5.511925 6.290335 7.607257 2.151409 1.105263 4.503046 4.377866 4.887143 5.616081 6.535380 6.351647 8.449247 7.875541 7.783071 0.000000 2.527683 3.271627 4.606425 4.008113 4.573221 5.614363 6.711475 2.165665 1.101536 4.551827 4.435963 3.714069 4.898694 5.453977 5.901285 7.681137 6.884384 6.733002 1.781049 0.000000 3.315322 2.645051 5.402815 4.609992 5.142499 6.620393 7.786147 2.151342 1.100040 5.280288 4.602607 4.368488 5.076298 6.100514 6.962399 8.673999 8.158499 7.709185 1.791341 1.810438 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:7,5,9,6,4,3,8,2,1/CRV:4.3,6.3,7.3,8.1/rA:21OO1C3CCC3CC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s6;s1s2;s8;s4;s4;s5;s5;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.8430725 0.7076576 0.6851674 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= 3081 NPrTT= 15450 LenC2= 2933 LenP2D= 10362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.87D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.582766438607 -423.549511981194 0.033254457412 -423.709669062199 -0.160157081004 -423.338451085108 0.371217977091 -423.809946355452 -0.471495270345 -423.833831271215 -0.023884915762 -423.835250241670 -0.001418970455 -423.835297329754 -0.000047088084 -423.835302581558 -0.000005251805 -423.835304371949 -0.000001790391 -423.835285352729 0.000019019220 -423.835285509806 -0.000000157077 -423.835285445239 0.000000064568 -423.835285529077 -0.000000083839 -423.835285532281 -0.000000003204 -423.835285532522 -0.000000000241 -423.835285532573 -0.000000000051 -423.835285532566 0.000000000007 -423.835285533 18 4.217387205156e+02 -1.873108151241e+03 5.855844533266e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22515547. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22512061. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 1.55D+02 8.39D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 3.24D+01 2.09D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 8.65D-02 3.02D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 2.03D-05 5.56D-04. 28 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 8.03D-10 4.73D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 2.80D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.113 11.437 73.209 0.192 -0.801 64.520 178.609 36.534 132.298 -6.247 -13.892 108.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455S 2017-06-16T10:08:17.000+02:00 -18.79941 -18.75732 -10.02747 -9.94942 -9.91220 -9.90642 -9.90460 -9.89348 -9.88809 -0.99934 -0.92411 -0.74296 -0.69185 -0.66243 -0.62913 -0.58206 -0.50501 -0.46851 -0.44071 -0.43326 -0.41406 -0.40387 -0.38352 -0.37167 -0.36102 -0.35408 -0.35006 -0.33719 -0.33043 -0.32091 -0.30182 -0.29617 -0.25149 -0.22867 -0.20970 -0.04312 -0.02161 0.06294 0.09107 0.09581 0.10944 0.11776 0.12932 0.13558 0.14098 0.15030 0.15176 0.15882 0.16890 0.17511 0.17964 0.19183 0.19644 0.21745 0.23796 0.24025 0.25858 0.26592 0.26937 0.27206 0.27997 0.29786 0.32352 0.33141 0.35074 0.36663 0.36760 0.38360 0.39885 0.41908 0.44528 0.46242 0.47670 0.48760 0.52783 0.56012 0.59860 0.60925 0.65439 0.69274 0.70248 0.73897 0.82291 0.83409 0.85685 0.88552 0.89822 0.92069 0.97961 0.99128 1.01513 1.03970 1.05777 1.07942 1.08865 1.11871 1.14442 1.16114 1.18683 1.23362 1.28244 1.29746 1.35092 1.64049 1.71193 22.36322 22.37481 22.57277 22.60708 22.61606 22.64485 22.72790 41.50337 41.52795 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 O O C C C C C C C H H H H H H H H H H H H -0.261772 -0.255478 0.468432 -0.460047 -0.798727 -0.306602 -0.731535 0.301382 -0.750124 0.227309 0.243350 0.235637 0.236081 0.221434 0.210425 0.227417 0.229810 0.222134 0.248882 0.248224 0.243769 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.261772 -0.255478 0.468432 0.010612 -0.105575 -0.096177 -0.052175 0.301382 -0.009249 0.00000 -5.03139843e-01 -4.25831207e-01 4.67727451e-01 1.18113377e+02 1.14365770e+01 7.32090987e+01 1.92048478e-01 -8.00634843e-01 6.45204548e+01 -6.6351 -0.0006 -0.0004 0.0004 4.4267 15.7004 35.7492 39.4843 51.8093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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