Gaussian 09 GINC-KIMIK2097 CBGUSER 000117548 EM64L-G09RevD.01 21-Aug-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 128.1506 0 1 AuxInfo=1/0/N:8,9,4,5,6,2,3,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6947.inp" -scrdir="/scratch/" chk=000117548.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 000117548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 3 3 3 4 5 5 6 6 8 8 8 9 9 9 7 19 4 5 8 4 6 9 10 7 11 7 12 13 14 15 16 17 18 1.7827 1.3414 1.3948 1.3948 1.4914 1.395 1.395 1.4916 1.0875 1.3949 1.0879 1.395 1.0879 1.0945 1.0953 1.0952 1.0953 1.0945 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 7 4 4 5 4 4 6 2 2 3 2 2 7 3 3 7 1 1 5 2 2 2 13 13 14 3 3 3 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 5 8 8 6 9 9 3 10 10 7 11 11 7 12 12 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 97.4665 119.9934 119.9956 120.011 119.9982 119.9775 120.0243 120.0084 120.0097 119.9816 120.013 119.3808 120.606 119.9929 119.6378 120.3693 120.0126 119.9932 119.9942 110.0648 111.0904 111.2348 108.7338 108.649 106.9657 111.1387 110.0626 111.1744 108.717 106.9693 108.6772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 5 5 8 8 4 4 8 8 4 4 4 5 5 5 6 6 9 9 4 4 9 9 4 4 4 6 6 6 2 2 11 11 3 3 12 12 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 5 6 3 10 3 10 7 11 7 11 13 14 15 13 14 15 2 10 2 10 7 12 7 12 16 17 18 16 17 18 1 6 1 6 1 5 1 5 -1.6702 178.3774 0.0 179.7756 -179.9867 -0.2111 -0.0047 -179.8543 179.9819 0.1324 91.8873 -147.6257 -28.5874 -88.0994 32.3876 151.4259 0.0047 -179.7709 -179.9589 0.2655 -0.0047 179.8789 179.9588 -0.1575 148.95 -90.5541 29.9151 -31.0136 89.4824 -150.0484 -179.9476 0.0047 -0.0999 179.8525 179.9524 0.0 0.0696 -179.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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= 3081 NPrTT= 15096 LenC2= 2949 LenP2D= 10388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.17D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00877 0.00879 0.01618 0.01657 0.01875 0.02135 0.02155 0.02156 0.02157 0.02162 0.02183 0.07030 0.07182 0.07290 0.07297 0.15385 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16043 0.16107 0.16596 0.17528 0.23479 0.23857 0.24526 0.25002 0.25022 0.25936 0.26807 0.33285 0.34187 0.34203 0.34207 0.34212 0.34297 0.34323 0.34820 0.35060 0.35073 0.35837 0.42106 0.42613 0.45299 0.46500 0.46516 0.49988 RFO step: Lambda=-7.27734439D-07. 1 2 3 0.00091666 0.00000167 0.00000000 0.00000164 0.00000015 0.00000015 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 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 3.47630 2.61619 2.67734 2.67802 2.87198 2.67910 2.67638 2.87165 2.07389 2.67017 2.07405 2.67220 2.07209 2.09284 2.08715 2.08655 2.08664 2.09282 2.08683 1.69025 2.07525 2.10921 2.09862 2.07527 2.10880 2.09901 2.11931 2.08176 2.08211 2.09752 2.08217 2.10349 2.09740 2.08803 2.09775 2.13680 2.04478 2.10158 1.93733 1.94793 1.94405 1.87268 1.87258 1.88586 1.94712 1.93632 1.94493 1.87274 1.88693 1.87245 -0.00221 3.13198 0.00911 -3.12992 -3.11674 0.02740 -0.00587 3.13161 3.12009 -0.02562 1.59520 -2.59981 -0.49026 -1.53045 0.55772 2.66727 -0.00945 3.12959 3.11665 -0.02750 0.00654 -3.13013 -3.11965 0.02687 2.62322 -1.57294 0.51226 -0.53407 1.55295 -2.64503 3.13714 0.00318 -0.00029 -3.13425 -3.13788 -0.00352 -0.00124 3.13312 0.00019 -0.00024 -0.00009 0.00024 0.00003 0.00017 0.00001 0.00001 -0.00004 -0.00007 -0.00010 -0.00001 -0.00007 -0.00002 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 -0.00009 -0.00004 0.00003 0.00001 0.00000 -0.00005 0.00005 0.00005 -0.00002 -0.00003 -0.00009 -0.00002 0.00010 -0.00010 0.00008 0.00001 -0.00006 -0.00011 0.00017 -0.00001 0.00004 0.00006 -0.00001 -0.00001 -0.00007 0.00005 -0.00001 0.00004 -0.00001 -0.00007 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00096 0.00000 -0.00017 0.00008 0.00003 0.00003 -0.00006 -0.00001 -0.00007 -0.00040 -0.00013 -0.00002 -0.00011 -0.00003 -0.00013 -0.00012 -0.00012 -0.00003 -0.00012 0.00053 -0.00008 0.00008 0.00000 -0.00015 0.00007 0.00008 0.00024 -0.00017 -0.00007 -0.00025 0.00010 0.00014 -0.00024 0.00016 0.00008 -0.00001 -0.00045 0.00047 -0.00012 0.00015 0.00018 -0.00015 -0.00016 0.00009 0.00015 -0.00015 0.00015 -0.00012 0.00011 -0.00015 0.00091 0.00076 0.00001 0.00025 0.00001 0.00025 -0.00002 -0.00015 -0.00002 -0.00015 0.00006 -0.00011 0.00023 0.00007 -0.00010 0.00024 0.00009 -0.00015 -0.00003 -0.00027 -0.00018 -0.00006 -0.00006 0.00005 0.00016 0.00001 -0.00019 0.00004 -0.00012 -0.00031 -0.00023 -0.00007 -0.00009 0.00007 0.00031 0.00017 0.00020 0.00005 0.00038 -0.00080 -0.00012 0.00056 -0.00002 0.00036 0.00007 -0.00005 -0.00001 0.00000 -0.00020 -0.00002 -0.00012 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 -0.00004 -0.00127 -0.00007 0.00007 0.00000 0.00010 -0.00028 0.00018 0.00011 0.00001 -0.00012 -0.00033 -0.00019 0.00052 -0.00039 0.00043 -0.00003 -0.00017 -0.00041 0.00058 0.00004 0.00005 0.00019 0.00011 0.00010 -0.00051 0.00012 0.00010 0.00009 0.00012 -0.00053 0.00009 0.00291 0.00262 0.00036 -0.00045 0.00024 -0.00058 -0.00036 0.00012 -0.00024 0.00025 0.00077 0.00097 0.00048 0.00064 0.00084 0.00036 -0.00026 0.00056 -0.00006 0.00075 0.00014 -0.00069 -0.00004 -0.00088 -0.00060 -0.00030 -0.00006 -0.00041 -0.00011 0.00013 -0.00004 0.00026 -0.00053 -0.00023 0.00013 -0.00015 0.00098 0.00069 0.00135 -0.00080 -0.00029 0.00063 0.00002 0.00039 0.00001 -0.00007 -0.00008 -0.00040 -0.00033 -0.00004 -0.00024 -0.00003 -0.00014 -0.00015 -0.00016 -0.00005 -0.00016 -0.00073 -0.00015 0.00015 0.00000 -0.00004 -0.00021 0.00025 0.00035 -0.00016 -0.00020 -0.00058 -0.00008 0.00066 -0.00063 0.00059 0.00005 -0.00019 -0.00086 0.00104 -0.00008 0.00021 0.00036 -0.00004 -0.00006 -0.00042 0.00028 -0.00005 0.00024 0.00000 -0.00043 -0.00006 0.00383 0.00339 0.00037 -0.00020 0.00025 -0.00033 -0.00038 -0.00002 -0.00025 0.00010 0.00083 0.00086 0.00072 0.00071 0.00074 0.00060 -0.00017 0.00041 -0.00009 0.00048 -0.00003 -0.00075 -0.00010 -0.00083 -0.00044 -0.00030 -0.00025 -0.00037 -0.00022 -0.00018 -0.00027 0.00019 -0.00062 -0.00016 0.00045 0.00001 0.00118 0.00074 3.47765 2.61539 2.67706 2.67866 2.87200 2.67949 2.67639 2.87159 2.07382 2.66977 2.07372 2.67216 2.07186 2.09281 2.08700 2.08640 2.08649 2.09278 2.08667 1.68952 2.07510 2.10936 2.09862 2.07523 2.10859 2.09926 2.11967 2.08160 2.08192 2.09694 2.08209 2.10415 2.09677 2.08861 2.09780 2.13662 2.04392 2.10262 1.93725 1.94814 1.94441 1.87264 1.87252 1.88544 1.94740 1.93626 1.94517 1.87273 1.88650 1.87239 0.00161 3.13537 0.00948 -3.13013 -3.11650 0.02708 -0.00625 3.13158 3.11983 -0.02552 1.59603 -2.59895 -0.48955 -1.52974 0.55846 2.66787 -0.00962 3.12999 3.11656 -0.02702 0.00651 -3.13088 -3.11975 0.02604 2.62278 -1.57324 0.51201 -0.53444 1.55272 -2.64521 3.13687 0.00337 -0.00091 -3.13441 -3.13743 -0.00351 -0.00006 3.13386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000063 0.005974 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.748382e-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 1 1 2 2 2 3 3 3 4 5 5 6 6 8 8 8 9 9 9 7 19 4 5 8 4 6 9 10 7 11 7 12 13 14 15 16 17 18 1.8396 1.3844 1.4168 1.4171 1.5198 1.4177 1.4163 1.5196 1.0975 1.413 1.0975 1.4141 1.0965 1.1075 1.1045 1.1042 1.1042 1.1075 1.1043 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = -0.0001 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 7 4 4 5 4 4 6 2 2 3 2 2 7 3 3 7 1 1 5 2 2 2 13 13 14 3 3 3 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 5 8 8 6 9 9 3 10 10 7 11 11 7 12 12 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 96.8441 118.9031 120.849 120.2418 118.9044 120.8252 120.2644 121.4277 119.2758 119.2963 120.1789 119.2997 120.521 120.1721 119.6351 120.1922 122.4297 117.1574 120.4115 111.0009 111.6084 111.3857 107.2967 107.2908 108.0521 111.5616 110.943 111.4362 107.2999 108.1131 107.2834 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 19 19 5 5 8 8 4 4 8 8 4 4 4 5 5 5 6 6 9 9 4 4 9 9 4 4 4 6 6 6 2 2 11 11 3 3 12 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 5 6 3 10 3 10 7 11 7 11 13 14 15 13 14 15 2 10 2 10 7 12 7 12 16 17 18 16 17 18 1 6 1 6 1 5 1 -0.1268 179.4494 0.5222 -179.3314 -178.5763 1.5701 -0.3363 179.428 178.7678 -1.4679 91.398 -148.9584 -28.0901 -87.6884 31.9552 152.8235 -0.5416 179.312 178.5708 -1.5756 0.3749 -179.343 -178.7426 1.5395 150.2995 -90.123 29.3505 -30.6001 88.9773 -151.5492 179.7449 0.1821 -0.0165 -179.5792 -179.7871 -0.2019 -0.0708 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,9,4,5,6,2,3,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.059129 0.000000 4.059041 2.416100 0.000000 4.572500 1.394786 1.394969 0.000000 2.758915 1.394800 2.789708 2.415772 0.000000 2.758703 2.790000 1.395000 2.416162 2.416100 0.000000 1.782700 2.416148 2.416132 2.789800 1.394945 1.395009 0.000000 5.253810 1.491445 3.781925 2.499961 2.500167 4.281445 3.782077 0.000000 5.254076 3.781849 1.491562 2.499992 4.281270 2.500609 3.782353 4.999000 0.000000 5.660001 2.155315 2.155180 1.087507 3.401412 3.401592 3.877303 2.707042 2.706429 0.000000 2.904715 2.148916 3.877542 3.397479 1.087881 3.406068 2.162084 2.696472 5.369098 4.293943 0.000000 2.900061 3.877859 2.151845 3.399601 3.404483 1.087876 2.159636 5.369302 2.701533 4.296483 4.309601 0.000000 5.654249 2.131319 4.274771 3.028764 3.001753 4.768953 4.255661 1.094530 5.441473 3.146431 3.089707 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10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74100 1.22743 0.97657 1.00889 1.07165 0.88932 1.79286 1.79417 1.81141 0.21170 0.21079 0.20953 0.63136 0.65970 0.85951 0.41104 0.48256 1.00887 1.17438 0.81398 0.76289 0.32776 0.92384 0.92224 0.75262 -0.23830 -0.14734 0.19925 1.17438 0.81399 0.76303 0.32667 0.92370 0.92263 0.75146 -0.23993 -0.14906 0.20297 1.17431 0.81397 0.74724 0.54795 0.93386 0.91943 0.79786 0.27287 0.14574 0.25765 1.17429 0.81401 0.74573 0.51957 0.92203 0.91716 0.81404 0.07505 0.16590 0.25101 1.17429 0.81402 0.74629 0.53719 0.92058 0.92568 0.80781 0.07905 0.18351 0.23693 1.17437 0.81395 0.74812 0.61724 0.84643 0.96096 0.80006 -0.06377 0.01209 0.25775 1.17415 0.81429 0.72566 0.71732 0.92619 0.89871 0.93169 0.22345 0.17387 0.23238 1.17415 0.81429 0.72570 0.71752 0.92613 0.89872 0.93186 0.22256 0.17338 0.23194 0.52050 0.23219 0.52044 0.24710 0.51844 0.23124 0.51188 0.25008 0.51412 0.26246 0.51404 0.25967 0.51390 0.26005 0.51182 0.24995 0.51400 0.26094 0.51447 0.37705 -1.4046 1.0671 0.0723 1.7655 -60.7991 -53.7119 -65.6503 4.4264 -0.2068 -0.0806 -0.7453 6.3419 -5.5966 4.4264 -0.2068 -0.0806 -74.9450 -2.6866 1.8128 -13.9835 15.4868 -1.4073 -25.2434 -0.8875 -0.2418 -0.2713 -1313.6683 -855.1956 -87.8107 51.2959 3.9668 -5.2722 0.0839 -2.6616 0.0466 -342.0787 -250.9246 -159.9227 -0.9288 -2.6805 -2.4232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,9,4,5,6,2,3,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.171314 0.000000 4.120766 2.472223 0.000000 4.650694 1.416789 1.417720 0.000000 2.858049 1.417149 2.841159 2.440587 0.000000 2.785370 2.841213 1.416277 2.440654 2.453364 0.000000 1.839581 2.453182 2.453271 2.812312 1.412992 1.414066 0.000000 5.401605 1.519788 3.864966 2.554465 2.547069 4.360855 3.845972 0.000000 5.321326 3.864418 1.519612 2.554809 4.360620 2.546455 3.846299 5.107288 0.000000 5.747963 2.175410 2.176469 1.097458 3.433930 3.433983 3.909746 2.754948 2.755631 0.000000 3.018593 2.176062 3.938685 3.434119 1.097542 3.450028 2.185480 2.743031 5.458155 4.338309 0.000000 2.888535 3.937703 2.178063 3.435633 3.446658 1.096505 2.182072 5.457358 2.748115 4.340867 4.356313 0.000000 5.814485 2.177773 4.367223 3.097788 3.063489 4.858375 4.330843 1.107484 5.552110 3.213918 3.154674 5.934152 0.000000 5.418084 2.183097 4.619057 3.422383 2.718643 4.881858 4.107942 1.104471 5.953838 3.738861 2.510063 5.958043 1.781498 0.000000 6.262848 2.180075 4.111387 2.710490 3.427071 4.878361 4.605265 1.104157 5.129863 2.493974 3.747130 5.955175 1.781177 1.787408 0.000000 5.305585 4.621148 2.182153 3.426543 4.880804 2.711787 4.103976 5.958298 1.104204 3.746300 5.959081 2.504378 6.483212 6.707159 6.018300 0.000000 5.740515 4.359235 2.176881 3.088235 4.857067 3.071477 4.336758 5.540642 1.107475 3.198394 5.933616 3.175607 5.783104 6.472238 5.611423 1.781311 0.000000 6.192032 4.114753 2.180661 2.716231 4.879061 3.423114 4.603357 5.136036 1.104302 2.504388 5.956023 3.745809 5.635800 6.014089 4.920048 1.787999 1.781201 0.000000 1.384430 4.185094 4.883374 5.043280 2.768285 3.735453 2.430574 5.102846 6.255104 6.110999 2.398944 4.108735 5.460970 4.876316 6.065785 6.394113 6.691042 7.024526 0.000000 1.7098243 1.0606236 0.6600611 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= 115 115 115 115 116 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 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= 15096 LenC2= 2936 LenP2D= 10302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 8.29D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -708.170177417007 -708.235622932395 -0.065445515388 -708.379614646090 -0.143991713695 -708.376721686129 0.002892959962 -708.387399108814 -0.010677422685 -708.388713674673 -0.001314565859 -708.388719861513 -0.000006186840 -708.388722817694 -0.000002956180 -708.388736316442 -0.000013498748 -708.388736500813 -0.000000184371 -708.388736464857 0.000000035956 -708.388736580704 -0.000000115847 -708.388736588247 -0.000000007543 -708.388736588324 -0.000000000077 -708.388736588341 -0.000000000017 -708.388736588346 -0.000000000005 -708.388736588 16 7.062684569448e+02 -2.631032264412e+03 7.339816340417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685957. IVT= 62012 IEndB= 62012 NGot= 2818572288 MDV= 2793859546 LenX= 2793859546 LenY= 2793845181 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.52631525e-01 4.19832526e-01 2.84374297e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021381234 -0.024906573 0.000431692 -0.005422427 0.007706632 -0.001632858 -0.004849472 -0.007187720 -0.001502903 -0.004673888 0.000057951 0.000511680 0.001738674 0.006201501 0.000061449 0.009244590 -0.008259230 0.000174432 -0.000759026 0.005704672 0.001278985 -0.003142945 0.007225006 -0.003444977 -0.002840918 -0.007204609 -0.003671973 -0.006001468 0.000071901 -0.000892446 0.002687420 0.005835877 -0.000561549 0.002876974 -0.004928098 -0.000665737 -0.002850239 0.005487717 0.006067172 0.002778143 0.006077299 -0.000648389 -0.006180910 0.000062586 -0.000314061 0.002818043 -0.005855787 -0.000416921 -0.002964601 -0.005345543 0.006091642 -0.006216868 -0.000073014 -0.000367634 0.002377683 0.019329433 -0.000497602 0.024906573 0.006557560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.395776376756 -708.395798723596 -0.000022346839 -708.395797073339 0.000001650257 -708.395800150707 -0.000003077368 -708.395800213851 -0.000000063144 -708.395800240175 -0.000000026324 -708.395800241811 -0.000000001636 -708.395800241847 -0.000000000036 -708.395800241852 -0.000000000005 -708.395800241857 -0.000000000005 -708.395800242 10 7.056260264827e+02 -2.612997849455e+03 7.253518581214e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685194. IVT= 62012 IEndB= 62012 NGot= 2818572288 MDV= 2793859546 LenX= 2793859546 LenY= 2793845181 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -88.090274 -9.941014 -9.917541 -9.916813 -9.904711 -9.902075 -9.896327 -9.893847 -9.892116 -7.692638 -5.716029 -5.710748 -5.701279 -0.786686 -0.722280 -0.709486 -0.651876 -0.621158 -0.618003 -0.525064 -0.517291 -0.451107 -0.429903 -0.397324 -0.377908 -0.370120 -0.367498 -0.362281 -0.350812 -0.336843 -0.320876 -0.316511 -0.300164 -0.287240 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-0.17381 0.04799 -1.09697 -0.18615 0.58327 -1.44959 -0.23946 -0.09765 -0.36443 0.39312 0.22597 0.55576 -0.03349 0.54872 0.15704 0.19632 -0.35689 -0.15589 -0.08145 0.06086 0.13850 0.05680 -0.01878 0.00092 0.05651 -0.35626 -0.25424 0.00683 -0.00908 0.06362 0.00635 0.00691 0.01759 0.00737 -0.01490 -0.05267 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74103 1.22738 0.97724 1.00865 1.07484 0.90064 1.79144 1.79338 1.81168 0.21210 0.21113 0.20969 0.60976 0.64478 0.85984 0.42256 0.51147 1.02013 1.17444 0.81403 0.76088 0.36756 0.90928 0.90827 0.74930 -0.22226 -0.14534 0.20454 1.17444 0.81404 0.76106 0.36690 0.91036 0.90791 0.74745 -0.22398 -0.14500 0.20660 1.17436 0.81401 0.74700 0.56897 0.92663 0.90712 0.78906 0.26038 0.12425 0.26367 1.17434 0.81405 0.74581 0.54201 0.91057 0.91197 0.80436 0.05814 0.16193 0.25521 1.17434 0.81405 0.74718 0.55539 0.91173 0.91827 0.79728 0.06656 0.17232 0.24424 1.17446 0.81398 0.74623 0.63487 0.82025 0.94661 0.79359 -0.04904 0.00887 0.25970 1.17420 0.81432 0.72356 0.73259 0.91856 0.88690 0.92524 0.22630 0.17643 0.23352 1.17420 0.81433 0.72370 0.73214 0.91911 0.88647 0.92530 0.22657 0.17452 0.23309 0.51610 0.24718 0.51540 0.25623 0.51446 0.24070 0.50689 0.25682 0.51018 0.26612 0.51017 0.26403 0.51010 0.26397 0.50681 0.25680 0.51015 0.26528 0.49473 0.39384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C C C H H H H H H H H H H -0.027756 0.479288 0.480209 -0.575456 -0.378375 -0.401365 -0.149529 -0.811621 -0.809411 0.236724 0.228363 0.244835 0.236283 0.223697 0.225801 0.225928 0.236388 0.224565 0.111432 0.00000 -5.78429193e-01 4.11739702e-01 4.83500308e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4702 1.0465 0.1229 1.8088 -60.4480 -53.1620 -66.3545 4.3918 -0.1551 -0.0212 -0.4599 6.8262 -6.3663 4.3918 -0.1551 -0.0212 -76.1254 -1.1975 3.1834 -16.2722 16.3520 -0.6990 -26.2106 -0.4000 0.4773 -0.0615 -1353.7109 -878.8780 -89.2722 62.1657 5.7360 2.6329 0.1391 -2.8184 0.1593 -354.6839 -262.1075 -167.4807 -0.1543 -3.6470 0.5606 0 -708.3958002 5.155E-9 1.311E-4 -0.3418889,5.0751132,-4.7332243,3.2651601,-0.1152956,-0.0157933 C01 [X(C8H10S1)] -0.5784292 0.4117397 0.04835 @ 0.000254882 0.000183426 -0.000033064 -0.000319958 -0.000087603 0.000036117 0.000098437 -0.000118159 0.000037842 -0.000017745 0.000212045 -0.000049759 0.000516477 0.000087011 -0.000024011 0.000151480 -0.000194458 -0.000042576 -0.000490265 0.000092906 0.000028212 -0.000000247 -0.000009936 0.000010578 -0.000012261 0.000036356 0.000007689 0.000036536 -0.000003888 0.000026766 -0.000101773 -0.000061141 0.000012978 -0.000008412 0.000081679 0.000040224 0.000007947 -0.000006067 -0.000022316 -0.000074137 -0.000016512 -0.000008783 0.000046245 0.000061490 0.000003033 -0.000076884 0.000015692 -0.000007620 0.000006044 0.000008651 -0.000027306 0.000055171 -0.000054931 -0.000000142 -0.000071536 -0.000226561 0.000012137 128.1506 AuxInfo=1/0/N:8,9,4,5,6,2,3,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000117548 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.1506 0 1 AuxInfo=1/0/N:8,9,4,5,6,2,3,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6442.inp" -scrdir="/scratch/" chk=000117548-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 000117548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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| 0.000527 0.000132 0.146819 0.039703 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.165240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 473.6241774860 118 268 118 37 37 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 0 128.1506 AuxInfo=1/0/N:8,9,4,5,6,2,3,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.171315 0.000000 4.120767 2.472223 0.000000 4.650694 1.416789 1.417719 0.000000 2.858050 1.417149 2.841159 2.440586 0.000000 2.785370 2.841213 1.416277 2.440653 2.453364 0.000000 1.839582 2.453181 2.453270 2.812311 1.412992 1.414066 0.000000 5.401605 1.519788 3.864965 2.554465 2.547069 4.360854 3.845972 0.000000 5.321326 3.864417 1.519611 2.554808 4.360619 2.546454 3.846298 5.107287 0.000000 5.747964 2.175410 2.176469 1.097458 3.433930 3.433984 3.909746 2.754948 2.755631 0.000000 3.018593 2.176062 3.938685 3.434119 1.097542 3.450028 2.185480 2.743030 5.458154 4.338310 0.000000 2.888536 3.937703 2.178063 3.435633 3.446658 1.096506 2.182072 5.457358 2.748114 4.340867 4.356313 0.000000 5.814486 2.177774 4.367224 3.097789 3.063490 4.858376 4.330843 1.107484 5.552110 3.213918 3.154674 5.934153 0.000000 5.418085 2.183097 4.619057 3.422383 2.718644 4.881858 4.107943 1.104471 5.953838 3.738861 2.510063 5.958043 1.781497 0.000000 6.262849 2.180075 4.111387 2.710490 3.427071 4.878361 4.605264 1.104158 5.129863 2.493974 3.747130 5.955175 1.781177 1.787408 0.000000 5.305584 4.621148 2.182153 3.426543 4.880803 2.711787 4.103976 5.958297 1.104204 3.746300 5.959081 2.504377 6.483212 6.707159 6.018300 0.000000 5.740516 4.359234 2.176881 3.088234 4.857066 3.071477 4.336758 5.540641 1.107475 3.198393 5.933616 3.175608 5.783104 6.472238 5.611423 1.781311 0.000000 6.192032 4.114753 2.180661 2.716231 4.879061 3.423114 4.603357 5.136036 1.104302 2.504388 5.956023 3.745809 5.635801 6.014090 4.920048 1.787999 1.781201 0.000000 1.384431 4.185094 4.883374 5.043279 2.768284 3.735453 2.430574 5.102846 6.255103 6.110999 2.398944 4.108735 5.460970 4.876316 6.065784 6.394113 6.691042 7.024526 0.000000 C8H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,9,4,5,6,2,3,7,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s2;s3;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.7098247 1.0606236 0.6600611 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= 15096 LenC2= 2936 LenP2D= 10302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 8.29D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -708.197949474362 -708.256154990960 -0.058205516598 -708.387503302686 -0.131348311726 -708.384478314827 0.003024987859 -708.394156109774 -0.009677794947 -708.395805780838 -0.001649671064 -708.395814428323 -0.000008647485 -708.395818950471 -0.000004522148 -708.395799614703 0.000019335768 -708.395799814210 -0.000000199507 -708.395799799635 0.000000014575 -708.395799875813 -0.000000076178 -708.395799885923 -0.000000010109 -708.395799886132 -0.000000000210 -708.395799886145 -0.000000000013 -708.395799886155 -0.000000000009 -708.395799886 16 7.056260267000e+02 -2.612997868894e+03 7.253518648219e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25685390. IVT= 62208 IEndB= 62208 NGot= 2818572288 MDV= 2793859350 LenX= 2793859350 LenY= 2793844985 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= 7021 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25679404. 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= 7021 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= 4.99D-15 1.67D-09 XBig12= 2.67D+02 1.11D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 5.13D+01 1.56D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 3.46D-01 1.24D-01. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 9.15D-05 1.22D-03. 34 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 6.63D-09 7.49D-06. 4 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 4.38D-13 1.27D-07. 1 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 2.49D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 267 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.970 1.958 117.826 -0.296 -0.050 49.653 253.752 1.855 219.103 -0.221 -0.125 74.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.200S 2017-08-21T11:37:55.000+02:00 -88.09027 -9.94101 -9.91754 -9.91681 -9.90471 -9.90208 -9.89633 -9.89385 -9.89212 -7.69264 -5.71603 -5.71075 -5.70128 -0.78669 -0.72228 -0.70949 -0.65188 -0.62116 -0.61800 -0.52506 -0.51729 -0.45111 -0.42990 -0.39732 -0.37791 -0.37012 -0.36750 -0.36228 -0.35081 -0.33684 -0.32088 -0.31651 -0.30016 -0.28724 -0.24914 -0.21337 -0.18773 -0.03457 -0.03218 -0.00646 0.03035 0.08777 0.09541 0.10155 0.10899 0.13864 0.15292 0.15509 0.16069 0.16734 0.17145 0.17956 0.19599 0.20828 0.23352 0.24686 0.25263 0.25833 0.27743 0.29249 0.30747 0.31354 0.32435 0.36190 0.37167 0.37580 0.38702 0.39411 0.39827 0.41330 0.42584 0.43129 0.44070 0.45266 0.46729 0.46831 0.49394 0.52379 0.57014 0.60142 0.61097 0.63632 0.64974 0.65851 0.74143 0.77013 0.78685 0.82365 0.88649 0.89703 0.92357 0.95885 0.97869 0.99984 1.03833 1.06349 1.07196 1.08100 1.10969 1.11289 1.23699 1.25036 1.27552 1.29206 1.42045 5.09539 5.13835 5.18659 7.39444 22.29853 22.54759 22.55525 22.63063 22.63471 22.68183 22.68845 22.79163 191.63982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C C C H H H H H H H H H H -0.027752 0.479287 0.480211 -0.575455 -0.378378 -0.401357 -0.149537 -0.811615 -0.809418 0.236724 0.228363 0.244834 0.236282 0.223696 0.225800 0.225929 0.236390 0.224566 0.111429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S C C C C C C C C 0.083677 0.479287 0.480211 -0.338731 -0.150015 -0.156523 -0.149537 -0.125838 -0.122532 0.00000 -5.76209895e-01 4.14808214e-01 4.86490566e-02 1.35969730e+02 1.95822404e+00 1.17825824e+02 -2.95986840e-01 -4.95310669e-02 4.96531130e+01 -10.4218 -4.1314 -0.0029 -0.0029 -0.0018 9.6269 26.4814 42.8418 140.3925 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 26.0374 42.5909 140.3072 164.9846 203.2842 204.8138 214.5457 259.3753 387.1546 435.0967 501.6577 519.1380 524.8760 537.4742 689.2476 819.4813 845.8902 871.2923 872.4891 893.9403 952.9154 983.2919 990.9445 1016.9703 1044.3011 1049.1588 1126.1115 1176.3213 1274.5414 1289.0736 1373.2627 1395.7244 1396.5439 1425.0795 1436.1440 1474.1200 1474.6774 1477.1986 1479.7500 1591.1759 1609.9422 2446.2216 2975.0837 2975.7660 3056.8553 3057.5506 3085.2712 3086.0697 3113.0345 3118.4423 3130.1290 1.0134 1.0178 2.0161 1.5539 4.5674 2.9927 3.0068 2.6309 9.2727 2.6314 4.4500 3.2694 4.1924 4.6475 2.1894 6.2987 1.4497 1.3262 1.2047 1.3469 2.9953 2.9402 1.8986 1.4715 1.5291 1.5826 1.5875 1.4240 3.8132 1.2642 7.9134 1.2249 1.2305 2.1810 2.5351 1.0542 1.0569 1.1821 1.2319 5.8154 6.1475 1.0382 1.0384 1.0384 1.0952 1.0951 1.0998 1.0999 1.0916 1.0917 1.0924 0.0004 0.0011 0.0234 0.0249 0.1112 0.0740 0.0815 0.1043 0.8189 0.2935 0.6598 0.5191 0.6805 0.7910 0.6128 2.4922 0.6112 0.5932 0.5403 0.6342 1.6025 1.6749 1.0984 0.8967 0.9825 1.0264 1.1861 1.1609 3.6496 1.2377 8.7927 1.4059 1.4140 2.6096 3.0806 1.3498 1.3542 1.5197 1.5892 8.6749 9.3880 3.6604 5.4153 5.4178 6.0297 6.0320 6.1680 6.1717 6.2329 6.2552 6.3058 0.2263 0.6904 7.4815 29.8140 1.4764 0.0630 0.1954 1.1655 1.2756 1.2733 0.2163 0.1510 0.2609 2.3724 18.9909 35.3698 36.4003 3.9899 9.6098 0.2478 0.0542 5.5401 3.2149 1.4954 5.4116 27.9171 9.8958 0.3937 11.3308 1.9003 0.9651 18.4665 5.3888 0.4678 2.6878 2.2872 24.9706 14.5462 42.9218 86.7247 41.8963 17.7208 44.0625 23.1005 17.6511 28.1016 14.4624 20.5022 16.7820 14.6475 4.2527 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.41 0.23 0.00 -0.19 -0.11 -0.38 -0.18 -0.10 0.41 0.15 -0.09 0.29 -0.32 0.18 -0.01 0.14 -0.08 -0.32 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 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