Gaussian 09 GINC-KIMIK2072 CBGUSER 000138054 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.14999999999998 0 1 AuxInfo=1/0/N:9,10,7,8,4,3,5,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20SOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s5;s6s7;s3;s1;s4;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13527.inp" -scrdir="/scratch/" chk=000138054.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 000138054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1 1 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 5 10 6 20 4 6 9 5 11 7 8 8 12 13 14 15 16 17 18 19 1.782 1.815 1.3627 0.9697 1.3949 1.395 1.4931 1.395 1.0878 1.395 1.3948 1.3948 1.0872 1.0866 1.0957 1.0952 1.095 1.0934 1.0929 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 6 3 3 5 1 1 4 2 2 3 5 5 8 6 6 7 3 3 3 14 14 15 1 1 1 17 17 18 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 20 6 9 9 5 11 11 4 7 7 3 8 8 8 12 12 7 13 13 14 15 16 15 16 16 17 18 19 18 19 19 101.74 111.0942 120.001 119.2997 120.6993 119.9967 119.6583 120.3434 120.0255 119.9817 119.9929 120.7516 119.2421 120.0063 120.0096 121.0456 118.9448 119.9935 120.3658 119.6407 111.6924 110.6338 110.6315 107.0555 107.0539 109.6417 110.3621 110.777 109.0897 109.4533 108.6422 108.465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 20 20 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 11 11 1 1 4 4 2 2 3 3 5 5 12 12 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 5 5 10 10 10 6 6 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 4 7 17 18 19 3 8 5 11 5 11 2 8 2 8 14 15 16 14 15 16 1 7 1 7 8 12 8 12 7 13 7 13 6 13 6 13 59.9929 -120.0033 55.4107 -65.9724 174.702 0.04 -179.9814 -0.0095 179.543 -179.985 -0.4324 179.9825 0.004 -0.0423 179.9791 -0.0567 119.0919 -119.2019 179.968 -60.8834 60.8228 -179.9906 0.0057 0.46 -179.5438 179.9999 0.0129 0.0037 -179.9834 -179.9735 0.0071 0.0053 179.9859 -0.0092 -179.9899 179.9781 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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= 3570 NPrTT= 17630 LenC2= 3383 LenP2D= 11756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.40D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00303 0.00635 0.01621 0.01865 0.02000 0.02069 0.02156 0.02158 0.02161 0.02164 0.02174 0.02243 0.07049 0.07274 0.09283 0.10266 0.11507 0.14995 0.15981 0.16000 0.16004 0.16036 0.16061 0.16152 0.16701 0.17131 0.20895 0.21387 0.22485 0.23730 0.24653 0.25056 0.25142 0.25796 0.27458 0.33609 0.34221 0.34234 0.34334 0.34459 0.34530 0.34869 0.35144 0.35214 0.35361 0.42476 0.42819 0.46018 0.46464 0.47482 0.48034 0.50833 0.53609 RFO step: Lambda=-7.44510581D-09. 1 2 0.00088758 0.00000040 0.00000033 0.00000001 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 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 3.49025 3.58035 2.65956 1.86972 2.67500 2.69187 2.87032 2.67207 2.07073 2.67438 2.66922 2.66363 2.06883 2.06720 2.08284 2.09600 2.09600 2.08006 2.07996 2.08203 1.73761 1.93732 2.05438 2.12385 2.10495 2.11973 2.08396 2.07948 2.09214 2.10127 2.08927 2.13097 2.03218 2.12003 2.09415 2.09138 2.09761 2.08876 2.07460 2.11980 1.93188 1.95753 1.95817 1.86415 1.86531 1.88180 1.91904 1.91910 1.85627 1.92706 1.91981 1.92137 1.66744 -1.50853 1.05772 -1.06765 3.13568 0.00401 -3.13371 0.00146 3.13734 -3.13827 -0.00238 3.14035 -0.00531 -0.00309 3.13444 0.00153 2.08159 -2.08043 -3.13814 -1.05809 1.06309 3.11355 0.00609 -0.02235 -3.12981 -3.11720 0.01359 -0.00993 3.12086 3.13929 0.00525 0.00154 -3.13249 0.00617 3.14000 -3.12458 0.00926 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00008 0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00006 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00004 -0.00007 0.00000 -0.00002 -0.00001 0.00174 0.00168 -0.00081 -0.00087 -0.00084 0.00030 0.00027 0.00003 0.00010 0.00003 0.00009 0.00000 0.00003 0.00000 0.00003 -0.00038 -0.00037 -0.00039 -0.00039 -0.00038 -0.00040 -0.00011 -0.00005 -0.00017 -0.00011 0.00006 0.00002 0.00001 -0.00003 -0.00004 0.00002 -0.00007 0.00000 0.00005 -0.00001 0.00009 0.00003 -0.00007 -0.00006 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00009 0.00005 0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00008 0.00013 0.00000 0.00001 -0.00003 -0.00003 -0.00051 -0.00058 0.00004 0.00000 -0.00004 0.00035 0.00029 0.00004 0.00008 -0.00004 0.00001 -0.00013 -0.00008 -0.00006 0.00000 -0.00064 -0.00064 -0.00062 -0.00071 -0.00071 -0.00070 0.00001 0.00008 -0.00004 0.00003 -0.00008 0.00001 -0.00015 -0.00006 0.00006 0.00006 0.00001 0.00000 0.00011 0.00011 0.00001 0.00002 -0.00001 -0.00007 0.00009 0.00000 0.00004 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00016 -0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00006 -0.00009 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00016 -0.00007 0.00002 -0.00004 -0.00004 0.00123 0.00110 -0.00077 -0.00088 -0.00087 0.00065 0.00056 0.00007 0.00018 -0.00001 0.00010 -0.00014 -0.00005 -0.00006 0.00003 -0.00102 -0.00101 -0.00101 -0.00110 -0.00110 -0.00109 -0.00010 0.00003 -0.00021 -0.00008 -0.00001 0.00004 -0.00014 -0.00009 0.00002 0.00008 -0.00006 0.00000 0.00016 0.00010 0.00011 0.00005 3.49024 3.58028 2.65966 1.86971 2.67504 2.69182 2.87030 2.67203 2.07072 2.67441 2.66922 2.66360 2.06884 2.06720 2.08284 2.09599 2.09599 2.08007 2.07998 2.08204 1.73778 1.93731 2.05438 2.12382 2.10498 2.11971 2.08393 2.07953 2.09220 2.10118 2.08929 2.13099 2.03214 2.12005 2.09414 2.09139 2.09760 2.08876 2.07458 2.11982 1.93189 1.95752 1.95818 1.86415 1.86530 1.88180 1.91902 1.91926 1.85620 1.92708 1.91976 1.92133 1.66867 -1.50743 1.05695 -1.06853 3.13480 0.00466 -3.13314 0.00153 3.13752 -3.13828 -0.00228 3.14021 -0.00536 -0.00315 3.13447 0.00051 2.08057 -2.08144 -3.13924 -1.05918 1.06199 3.11344 0.00612 -0.02256 -3.12989 -3.11721 0.01362 -0.01007 3.12077 3.13931 0.00534 0.00148 -3.13249 0.00633 3.14010 -3.12447 0.00930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003211 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.570011e-08 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 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 5 10 6 20 4 6 9 5 11 7 8 8 12 13 14 15 16 17 18 19 1.847 1.8946 1.4074 0.9894 1.4155 1.4245 1.5189 1.414 1.0958 1.4152 1.4125 1.4095 1.0948 1.0939 1.1022 1.1092 1.1092 1.1007 1.1007 1.1018 -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 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 5 6 4 4 6 3 3 5 1 1 4 2 2 3 5 5 8 6 6 7 3 3 3 14 14 15 1 1 1 17 17 18 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 20 6 9 9 5 11 11 4 7 7 3 8 8 8 12 12 7 13 13 14 15 16 15 16 16 17 18 19 18 19 19 99.558 111.0 117.7075 121.6876 120.6049 121.4517 119.4019 119.1456 119.8708 120.3939 119.7062 122.0954 116.4353 121.4689 119.9862 119.827 120.1839 119.6772 118.8656 121.4557 110.6884 112.1584 112.1948 106.8077 106.8747 107.8191 109.9531 109.9561 106.3567 110.4127 109.9967 110.0864 -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 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 10 10 5 5 5 20 20 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 11 11 1 1 4 4 2 2 3 3 5 5 12 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 5 5 10 10 10 6 6 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 4 7 17 18 19 3 8 5 11 5 11 2 8 2 8 14 15 16 14 15 16 1 7 1 7 8 12 8 12 7 13 7 13 6 13 6 95.5371 -86.4326 60.6026 -61.1719 179.6611 0.23 -179.5481 0.0836 179.7566 -179.8094 -0.1364 179.9289 -0.3041 -0.1769 179.5901 0.0876 119.2661 -119.1998 -179.8024 -60.6239 60.9103 178.3931 0.3491 -1.2807 -179.3247 -178.6024 0.7784 -0.5688 178.8119 179.8679 0.3011 0.0884 -179.4785 0.3535 179.9089 -179.025 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74100 1.22743 0.97678 1.00870 1.06856 0.85297 1.79132 1.80628 1.80011 0.21202 0.20959 0.21090 0.61030 0.80232 0.71927 0.33796 0.76524 0.64013 1.13221 0.85952 0.94516 0.87763 1.04103 1.14409 1.30629 0.25262 0.32633 0.51962 1.17427 0.81399 0.75119 0.33212 0.92373 0.89523 0.81563 -0.10057 -0.15470 0.23045 1.17435 0.81395 0.75287 0.51135 0.91543 0.93746 0.78069 0.03995 0.21241 0.22894 1.17432 0.81403 0.74025 0.61127 0.85956 0.93970 0.82549 -0.00846 0.03252 0.24493 1.17435 0.81393 0.77332 0.29687 0.77467 0.97589 0.82629 0.03695 0.00222 0.18532 1.17438 0.81405 0.75509 0.51373 0.92249 0.93795 0.76469 0.00576 0.13222 0.22068 1.17431 0.81410 0.75122 0.50795 0.92391 0.92943 0.79575 0.04623 0.14069 0.24974 1.17414 0.81431 0.72127 0.73618 0.92979 0.90201 0.92780 0.26038 0.19238 0.20535 1.17420 0.81437 0.72404 0.80723 0.94296 0.91216 0.87860 0.23893 0.20554 0.18219 0.51978 0.22757 0.51726 0.22246 0.51490 0.22998 0.51264 0.23196 0.51227 0.25207 0.51252 0.25393 0.51001 0.22071 0.51319 0.23230 0.50923 0.22937 0.49289 0.13929 1.1818 2.8271 -1.2479 3.3085 -64.8231 -60.9814 -70.3019 3.1459 4.9326 -0.2204 0.5457 4.3874 -4.9331 3.1459 4.9326 -0.2204 71.6726 -11.6927 -8.7515 24.7970 30.7656 -16.9168 25.2613 -1.2287 -1.8452 -0.0192 -1818.6575 -549.6483 -159.0293 7.0030 72.2523 -29.7605 10.8173 21.5140 2.1699 -425.2681 -357.6499 -132.0285 -8.7421 2.2063 -0.0798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:9,10,7,8,4,3,5,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20SOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s5;s6s7;s3;s1;s4;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.068577 0.000000 4.162932 2.477953 0.000000 2.830556 3.740571 1.415549 0.000000 1.846960 4.222050 2.468185 1.413998 0.000000 4.662811 1.407381 1.424475 2.430637 2.816198 0.000000 2.838844 3.696651 2.854009 2.446541 1.415222 2.439957 0.000000 4.152733 2.397045 2.474870 2.820438 2.446139 1.412488 1.409532 0.000000 5.385662 2.947806 1.518909 2.563141 3.866945 2.557206 4.372836 3.863349 0.000000 1.894642 6.677565 4.898686 3.694455 2.857100 5.340412 3.602428 4.812861 6.053280 0.000000 2.939228 4.642354 2.174288 1.095785 2.170112 3.428148 3.434647 3.916148 2.772033 3.765678 0.000000 2.964895 4.572076 3.948683 3.438149 2.177760 3.434516 1.094779 2.176470 5.467484 3.619109 4.336429 0.000000 5.027858 2.584866 3.453504 3.914028 3.447428 2.164170 2.189222 1.093916 4.720933 5.599391 5.009780 2.530860 0.000000 5.295156 4.031978 2.169056 2.657532 4.069301 3.468456 4.879613 4.643287 1.102192 5.954368 2.405462 5.953869 5.595849 0.000000 6.066907 2.961068 2.192746 3.301916 4.522856 2.900261 4.893762 4.235847 1.109153 6.947256 3.540230 5.965623 4.974480 1.775400 0.000000 6.081254 2.963049 2.193199 3.301938 4.524668 2.902715 4.900074 4.241413 1.109153 6.464847 3.540987 5.977770 4.983192 1.776170 1.792586 0.000000 2.494913 6.472374 5.055788 4.044084 3.029578 5.211417 3.331567 4.482380 6.325710 1.100720 4.374100 3.150051 5.104146 6.405236 7.209842 6.643045 0.000000 2.494918 6.495971 4.592276 3.462245 3.035001 5.213543 3.943380 4.953665 5.552340 1.100669 3.371538 4.217831 5.819191 5.361605 6.533842 5.855308 1.807808 0.000000 2.445255 7.763983 5.926232 4.654754 3.820179 6.413165 4.576006 5.849553 7.034395 1.101764 4.581929 4.454228 6.606371 6.840834 7.918737 7.474357 1.804134 1.805080 0.000000 6.524601 0.989412 2.534682 3.934108 4.700364 1.989397 4.423778 3.241177 2.446716 7.135432 4.667608 5.381697 3.558185 3.544565 2.312814 2.315834 7.040641 6.828334 8.216569 0.000000 2.3573466 0.6311709 0.5413599 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= 125 125 126 126 126 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 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 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 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 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= 3570 NPrTT= 17630 LenC2= 3363 LenP2D= 11606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.26D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -783.316054199777 -783.383417259292 -0.067363059516 -783.523678354605 -0.140261095313 -783.524349804033 -0.000671449428 -783.528452176646 -0.004102372613 -783.528750826574 -0.000298649928 -783.528763430555 -0.000012603980 -783.528768027687 -0.000004597133 -783.528722233807 0.000045793880 -783.528722437987 -0.000000204180 -783.528722367583 0.000000070403 -783.528722476212 -0.000000108629 -783.528722478440 -0.000000002228 -783.528722478548 -0.000000000108 -783.528722478555 -0.000000000007 -783.528722478563 -0.000000000009 -783.528722479 16 7.812541751162e+02 -3.009020654541e+03 8.617734766854e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64943899e-01 1.11225306e+00 -4.90946903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022860807 -0.018256186 0.026844206 0.024499271 -0.019896763 -0.005506005 -0.009214547 0.020460483 0.002398122 0.000051990 -0.000062601 0.000824735 -0.001776021 0.003172341 -0.003681525 -0.014165908 -0.005355746 0.001472794 0.000138626 -0.010407186 -0.000363740 0.004511108 -0.013026894 -0.000365314 0.002832644 0.004355406 0.000246196 -0.002025171 0.012106149 -0.016845215 -0.002068500 0.004336725 0.001442763 -0.004630808 -0.002845799 -0.000416273 0.004629080 -0.003314130 -0.000978042 -0.002154606 0.002442648 0.000633837 0.008357648 0.003308049 0.004968453 0.006909670 0.004469532 -0.006404895 0.001449445 -0.001171640 -0.005660762 0.001315287 0.006348072 -0.001087661 -0.005578032 -0.001195523 0.002400763 0.009779631 0.014533062 0.000077563 0.026844206 0.009008053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -783.539169840722 -783.539208371146 -0.000038530424 -783.539208323227 0.000000047918 -783.539208765519 -0.000000442291 -783.539242339612 -0.000033574093 -783.539242477247 -0.000000137635 -783.539242385004 0.000000092243 -783.539242518053 -0.000000133050 -783.539242520376 -0.000000002323 -783.539242520413 -0.000000000037 -783.539242520428 -0.000000000015 -783.539242520427 0.000000000001 -783.539242520 12 7.804929296860e+02 -2.982433763110e+03 8.489988982810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.073482 -18.796627 -9.970432 -9.928421 -9.924797 -9.912870 -9.912858 -9.912135 -9.911335 -9.907434 -7.674247 -5.697867 -5.693072 -5.682598 -0.974452 -0.786177 -0.721950 -0.704296 -0.663236 -0.634729 -0.585043 -0.553810 -0.526690 -0.491725 -0.439119 -0.409491 -0.395935 -0.393671 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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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74104 1.22735 0.97776 1.00826 1.07253 0.87255 1.78964 1.81246 1.79308 0.21251 0.20908 0.21226 0.58441 0.87527 0.62464 0.34414 0.95694 0.51584 1.13231 0.85944 0.94844 0.89776 1.00550 1.14986 1.29924 0.24886 0.36220 0.52149 1.17434 0.81406 0.74981 0.36867 0.90687 0.87845 0.81232 -0.10016 -0.15538 0.20636 1.17442 0.81398 0.75434 0.54246 0.90264 0.92798 0.77402 0.01384 0.24030 0.23901 1.17442 0.81406 0.73740 0.62180 0.83595 0.91757 0.81832 0.01853 0.05848 0.23107 1.17447 0.81395 0.77148 0.36836 0.75941 0.95240 0.81427 0.02633 0.00795 0.18753 1.17443 0.81407 0.75599 0.52443 0.91560 0.92181 0.76420 0.01666 0.11052 0.21354 1.17435 0.81412 0.75143 0.52350 0.91082 0.92004 0.79796 0.04143 0.14655 0.24612 1.17419 0.81434 0.71952 0.74598 0.91457 0.89686 0.92142 0.24315 0.20532 0.21720 1.17431 0.81437 0.72338 0.81216 0.92232 0.94708 0.81148 0.22841 0.25423 0.15377 0.51420 0.22891 0.51373 0.23204 0.51074 0.23675 0.50957 0.23760 0.50669 0.25902 0.50685 0.26028 0.50797 0.22834 0.50792 0.22954 0.50700 0.24054 0.48415 0.14962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O C C C C C C C C H H H H H H H H H H 0.170220 -0.425095 0.344658 -0.382982 -0.227594 0.123868 -0.211243 -0.326325 -0.852536 -0.841514 0.256898 0.254230 0.252501 0.252835 0.234291 0.232866 0.263693 0.262540 0.252464 0.366226 0.00000 5.32448213e-01 8.20884731e-01 -5.18105978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3533 2.0865 -1.3169 2.8141 -62.2624 -62.1057 -70.5784 6.3263 6.4297 0.5716 2.7198 2.8764 -5.5962 6.3263 6.4297 0.5716 79.9171 -31.6688 -13.5137 26.2742 15.3694 -21.1424 25.6549 -8.5049 -5.8200 -0.9095 -1885.1991 -519.7714 -216.5427 28.6502 94.4389 -20.0432 -24.7164 31.2803 -40.3943 -447.9726 -391.9752 -130.9944 -23.7083 12.5971 -2.2558 0 -783.5392425 7.863E-9 1.13E-5 2.0220849,2.1385586,-4.1606436,4.7034137,4.7803205,0.4249551 C01 [X(C8H10O1S1)] 0.5324482 0.8208847 -0.518106 @ 0.000013564 -0.000004749 -0.000002941 0.000026442 -0.000000264 -0.000012972 0.000033317 -0.000028015 -0.000011036 -0.000018113 0.000005044 0.000012043 -0.000005870 0.000019382 0.000003644 -0.000040752 0.000021871 0.000012859 0.000003071 -0.000010948 0.000003427 -0.000007779 -0.000001653 0.000002687 -0.000002353 -0.000003636 0.000000617 -0.000004299 0.000010217 -0.000011219 0.000002848 -0.000001340 -0.000004220 -0.000004918 0.000002074 0.000003911 -0.000005059 -0.000001261 0.000003896 0.000003419 -0.000000423 -0.000008499 -0.000002720 -0.000002040 0.000003591 0.000006402 -0.000006794 0.000002039 0.000001948 -0.000000080 0.000003960 -0.000000399 0.000010066 -0.000008275 0.000001646 0.000007525 -0.000001821 -0.000000395 -0.000014978 0.000008310 144.14999999999998 AuxInfo=1/0/N:9,10,7,8,4,3,5,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20SOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s5;s6s7;s3;s1;s4;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000138054 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.14999999999998 0 1 AuxInfo=1/0/N:9,10,7,8,4,3,5,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20SOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s5;s6s7;s3;s1;s4;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15233.inp" -scrdir="/scratch/" chk=000138054-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 000138054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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| 0.000094 0.000030 0.060427 0.020098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.934761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.4026426812 128 292 128 41 41 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 0 144.14999999999998 AuxInfo=1/0/N:9,10,7,8,4,3,5,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20SOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s5;s6s7;s3;s1;s4;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.068577 0.000000 4.162932 2.477954 0.000000 2.830556 3.740571 1.415548 0.000000 1.846961 4.222050 2.468185 1.413998 0.000000 4.662812 1.407381 1.424475 2.430638 2.816199 0.000000 2.838844 3.696652 2.854010 2.446541 1.415221 2.439957 0.000000 4.152733 2.397046 2.474870 2.820438 2.446139 1.412488 1.409532 0.000000 5.385662 2.947808 1.518909 2.563141 3.866945 2.557207 4.372836 3.863350 0.000000 1.894643 6.677566 4.898686 3.694455 2.857101 5.340413 3.602428 4.812861 6.053281 0.000000 2.939228 4.642354 2.174288 1.095785 2.170112 3.428148 3.434647 3.916148 2.772032 3.765678 0.000000 2.964895 4.572076 3.948683 3.438149 2.177760 3.434516 1.094779 2.176469 5.467484 3.619110 4.336429 0.000000 5.027858 2.584866 3.453504 3.914028 3.447427 2.164170 2.189222 1.093916 4.720933 5.599391 5.009780 2.530860 0.000000 5.295156 4.031979 2.169056 2.657532 4.069302 3.468456 4.879613 4.643287 1.102192 5.954369 2.405462 5.953869 5.595848 0.000000 6.066908 2.961069 2.192746 3.301916 4.522856 2.900261 4.893762 4.235847 1.109154 6.947257 3.540230 5.965624 4.974479 1.775401 0.000000 6.081254 2.963049 2.193199 3.301938 4.524668 2.902715 4.900074 4.241413 1.109153 6.464847 3.540987 5.977769 4.983191 1.776170 1.792586 0.000000 2.494913 6.472374 5.055788 4.044084 3.029578 5.211417 3.331567 4.482380 6.325710 1.100720 4.374100 3.150051 5.104146 6.405236 7.209842 6.643045 0.000000 2.494919 6.495972 4.592276 3.462246 3.035001 5.213544 3.943380 4.953665 5.552340 1.100669 3.371538 4.217831 5.819192 5.361605 6.533842 5.855308 1.807808 0.000000 2.445255 7.763983 5.926232 4.654754 3.820179 6.413165 4.576005 5.849553 7.034394 1.101764 4.581930 4.454228 6.606371 6.840833 7.918737 7.474356 1.804134 1.805079 0.000000 6.524601 0.989412 2.534681 3.934108 4.700363 1.989396 4.423778 3.241177 2.446716 7.135432 4.667607 5.381697 3.558185 3.544564 2.312813 2.315833 7.040640 6.828334 8.216569 0.000000 C8H10OS 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 0 144.14999999999998 AuxInfo=1/0/N:9,10,7,8,4,3,5,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20SOC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;s1s4;s2s3;s5;s6s7;s3;s1;s4;s7;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.3573459 0.6311708 0.5413598 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17630 LenC2= 3363 LenP2D= 11606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.26D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -783.340385759196 -783.394703351011 -0.054317591816 -783.530418405769 -0.135715054758 -783.531189263292 -0.000770857523 -783.538576132544 -0.007386869252 -783.539182659483 -0.000606526939 -783.539206385425 -0.000023725942 -783.539211492944 -0.000005107520 -783.539234607069 -0.000023114125 -783.539234625709 -0.000000018640 -783.539234604997 0.000000020712 -783.539234770891 -0.000000165893 -783.539234773912 -0.000000003021 -783.539234774009 -0.000000000097 -783.539234774040 -0.000000000031 -783.539234774043 -0.000000000003 -783.539234774 16 7.804929663666e+02 -2.982433861761e+03 8.489990179394e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164191. 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= 8256 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= 5.66D-15 1.59D-09 XBig12= 2.79D+02 1.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 5.81D+01 1.26D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 2.16D-01 4.95D-02. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 5.22D-05 8.14D-04. 37 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.00D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 1.32D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 4.56D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.96D-15 Solved reduced A of dimension 283 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.174 -1.017 102.129 0.465 -0.426 65.094 269.351 5.956 198.009 -8.799 -3.262 106.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT538.800S 2017-07-11T18:11:35.000+02:00 -88.07348 -18.79662 -9.97043 -9.92842 -9.92480 -9.91287 -9.91286 -9.91213 -9.91133 -9.90743 -7.67424 -5.69786 -5.69307 -5.68259 -0.97445 -0.78617 -0.72195 -0.70429 -0.66324 -0.63473 -0.58504 -0.55381 -0.52669 -0.49172 -0.43912 -0.40949 -0.39594 -0.39367 -0.37768 -0.37326 -0.37043 -0.35767 -0.34844 -0.33718 -0.32669 -0.30013 -0.29455 -0.27008 -0.22741 -0.19899 -0.18702 -0.04109 -0.03915 0.02354 0.02370 0.03128 0.09312 0.09815 0.10260 0.12101 0.13625 0.14002 0.14487 0.15693 0.16680 0.16890 0.17761 0.18369 0.21455 0.22776 0.24075 0.24936 0.25613 0.26204 0.27880 0.29901 0.30283 0.31047 0.35463 0.35742 0.36790 0.36812 0.37858 0.38188 0.39962 0.40937 0.41488 0.42133 0.44045 0.47180 0.48214 0.49583 0.51497 0.52099 0.55999 0.59919 0.61841 0.63991 0.64667 0.70802 0.71211 0.73810 0.75945 0.79848 0.83012 0.87219 0.92251 0.93190 0.94389 0.96240 0.98523 1.02218 1.03424 1.04750 1.05287 1.07368 1.08676 1.10215 1.14933 1.18147 1.26748 1.31118 1.42907 1.70950 5.15218 5.18306 5.20766 7.44346 22.28065 22.51323 22.55047 22.57893 22.60996 22.65045 22.68511 22.78112 41.51528 191.69009 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 S O C C C C C C C C H H H H H H H H H H 0.170298 -0.425098 0.344512 -0.383030 -0.227751 0.124035 -0.211158 -0.326359 -0.852479 -0.841496 0.256906 0.254214 0.252508 0.252836 0.234285 0.232877 0.263692 0.262528 0.252450 0.366231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O C C C C C C C C 0.170298 -0.058868 0.344512 -0.126124 -0.227751 0.124035 0.043056 -0.073851 -0.132481 -0.062825 0.00000 -5.76315515e-01 6.82671334e-01 6.54001889e-01 1.51173767e+02 -1.01695013e+00 1.02128883e+02 4.65315204e-01 -4.26225533e-01 6.50936878e+01 -9.7103 -5.0030 -0.0022 -0.0012 0.0017 5.1398 25.3363 85.3635 135.1793 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 24.6263 85.3571 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