Gaussian 09 GINC-KIMIK2020 CBGUSER 000201574 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.14999999999998 1 1 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3/rA:21SOC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s3;s4;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22153.inp" -scrdir="/scratch/" chk=000201574.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000201574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 12 12 12 12 12 12 12 12 1 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 1.0078250 0 0 0 0 0 0 0 0 0 0 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 R21 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 5 10 3 4 6 8 7 9 6 7 11 12 13 14 15 16 17 18 19 20 21 1.6985 1.7815 1.3822 1.3878 1.3741 1.4668 1.3706 1.4663 1.4139 1.4197 1.0966 1.1007 1.1092 1.1095 1.1092 1.1095 1.1095 1.1091 1.1009 1.1099 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 2 2 6 2 2 7 1 1 6 3 3 5 4 4 5 3 3 3 13 13 14 4 4 4 16 16 17 1 1 1 19 19 20 1 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 10 10 10 10 10 10 10 4 6 8 8 7 9 9 6 7 7 5 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 107.6902 119.7863 120.9431 109.8099 129.2471 120.7291 109.7029 129.568 125.68 116.1251 118.1948 120.1213 118.9714 120.9073 120.2254 119.3324 120.4422 112.3413 113.3548 112.3424 106.0638 106.1127 106.0642 112.284 112.2847 113.4164 106.0144 106.1426 106.1405 114.0055 107.5663 114.0048 106.0501 108.5582 106.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 2 2 8 8 2 2 2 6 6 6 2 2 9 9 2 2 2 7 7 7 1 1 7 7 1 1 6 6 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 10 10 10 3 3 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 6 7 19 20 21 6 8 7 9 5 11 5 11 13 14 15 13 14 15 5 12 5 12 16 17 18 16 17 18 3 11 3 11 4 12 4 12 0.0012 -179.9994 -62.716 179.9973 62.7144 0.0018 -179.9988 0.001 -179.9981 -0.0029 179.9979 179.9978 -0.0014 120.229 0.0089 -120.2125 -59.7716 -179.9917 59.7869 -0.0026 179.9966 179.9963 -0.0044 -120.2844 120.3647 0.0412 59.7166 -59.6343 -179.9578 -179.9993 -0.0001 0.0013 -179.9995 -179.998 0.0028 0.0014 -179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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= 3741 NPrTT= 18387 LenC2= 3536 LenP2D= 12088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.73D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00615 0.01205 0.01212 0.01713 0.01767 0.01774 0.01847 0.01876 0.02093 0.02108 0.02225 0.02302 0.07512 0.07514 0.07577 0.07589 0.09808 0.10318 0.10592 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16204 0.16399 0.21106 0.23497 0.23828 0.24982 0.25000 0.25003 0.25570 0.27283 0.32603 0.32646 0.32651 0.32667 0.32685 0.32687 0.32783 0.33576 0.33587 0.33682 0.34076 0.35652 0.36155 0.37810 0.41507 0.42033 0.46472 0.48674 0.49400 0.50950 RFO step: Lambda=-6.94527449D-06. 1 2 3 0.00125922 0.00000160 0.00000000 0.00000251 0.00000221 0.00000221 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 3.36444 3.55136 2.62792 2.64034 2.62963 2.82738 2.62353 2.82642 2.69848 2.70566 2.06318 2.06614 2.08763 2.07881 2.08770 2.08744 2.08743 2.07896 2.07901 2.07869 2.07904 1.81640 2.12564 2.08890 1.97696 2.21732 2.08213 1.97715 2.22391 2.18144 2.03777 2.06397 2.10028 2.05516 2.12774 2.10544 2.06653 2.11121 1.93274 1.93130 1.93288 1.89664 1.87214 1.89657 1.93206 1.93249 1.93171 1.87179 1.89706 1.89718 1.93060 1.82667 1.93084 1.90813 1.95502 1.90804 -0.00163 3.14070 -1.09042 3.13955 1.08632 -0.00064 3.14129 0.00056 3.14120 -0.00010 -3.14092 3.14110 0.00028 2.10444 0.00017 -2.10411 -1.03678 -3.14106 1.03785 0.00027 3.14117 -3.14023 0.00068 -2.10426 2.10542 0.00037 1.03629 -1.03722 3.14091 -3.13997 0.00082 0.00088 -3.14152 3.13994 -0.00094 -0.00097 3.14133 -0.00098 0.00092 -0.00039 -0.00045 -0.00012 -0.00035 -0.00011 -0.00038 -0.00022 -0.00015 0.00004 0.00000 0.00009 0.00009 0.00009 0.00010 0.00010 0.00009 -0.00007 0.00002 -0.00007 -0.00020 0.00006 0.00006 -0.00019 0.00012 0.00009 -0.00019 0.00010 0.00004 -0.00019 0.00016 -0.00017 0.00013 0.00004 -0.00020 0.00013 0.00007 0.00014 0.00016 0.00015 -0.00018 -0.00010 -0.00019 0.00015 0.00014 0.00016 -0.00011 -0.00018 -0.00018 -0.00014 -0.00030 -0.00013 0.00016 0.00024 0.00015 0.00000 0.00001 -0.00005 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00110 0.00357 -0.00065 -0.00071 -0.00022 0.00063 -0.00023 0.00059 -0.00057 -0.00070 -0.00001 0.00014 -0.00004 0.00002 -0.00004 -0.00003 -0.00003 0.00001 -0.00039 -0.00004 -0.00038 0.00033 0.00020 0.00008 0.00000 -0.00008 -0.00002 0.00006 -0.00004 -0.00016 -0.00043 0.00059 -0.00049 -0.00023 0.00072 -0.00035 -0.00012 0.00047 -0.00030 0.00029 -0.00026 0.00001 0.00026 0.00001 -0.00030 -0.00028 0.00031 0.00023 0.00002 0.00001 -0.00173 -0.00064 -0.00166 0.00110 0.00180 0.00107 -0.00017 -0.00022 -0.00001 -0.00008 -0.00015 0.00002 0.00007 0.00002 0.00004 -0.00007 -0.00004 -0.00012 -0.00010 0.00004 0.00003 0.00000 0.00009 0.00008 0.00005 -0.00001 0.00005 -0.00003 0.00003 -0.00010 -0.00003 -0.00007 -0.00008 -0.00001 -0.00004 0.00002 -0.00001 0.00008 0.00005 0.00001 -0.00004 -0.00004 -0.00010 -0.00313 0.00223 -0.00046 -0.00056 0.00002 -0.00129 0.00005 -0.00137 -0.00004 0.00020 0.00010 -0.00015 0.00031 0.00023 0.00030 0.00032 0.00032 0.00022 0.00002 0.00001 0.00001 -0.00145 0.00017 0.00010 -0.00056 0.00045 0.00031 -0.00062 0.00031 0.00013 -0.00063 0.00050 -0.00041 0.00073 -0.00032 -0.00066 0.00069 -0.00002 0.00112 0.00052 0.00115 -0.00122 -0.00044 -0.00125 0.00116 0.00112 0.00056 -0.00059 -0.00117 -0.00120 -0.00003 -0.00216 -0.00001 0.00052 0.00107 0.00041 0.00008 0.00057 0.00003 0.00065 0.00138 0.00005 0.00004 -0.00001 0.00001 0.00005 -0.00007 0.00006 -0.00005 -0.00021 0.00023 0.00070 -0.00023 0.00022 0.00069 -0.00014 -0.00013 -0.00015 -0.00015 0.00005 -0.00068 -0.00028 0.00007 -0.00066 -0.00027 0.00030 0.00042 -0.00019 -0.00007 -0.00021 -0.00022 0.00023 0.00023 -0.00203 0.00579 -0.00111 -0.00127 -0.00020 -0.00066 -0.00017 -0.00078 -0.00061 -0.00050 0.00009 -0.00001 0.00027 0.00026 0.00027 0.00029 0.00030 0.00023 -0.00037 -0.00003 -0.00038 -0.00112 0.00036 0.00018 -0.00056 0.00038 0.00029 -0.00056 0.00028 -0.00003 -0.00106 0.00109 -0.00090 0.00050 0.00040 -0.00101 0.00056 0.00045 0.00082 0.00081 0.00089 -0.00121 -0.00018 -0.00125 0.00086 0.00084 0.00087 -0.00035 -0.00115 -0.00119 -0.00177 -0.00281 -0.00167 0.00161 0.00286 0.00148 -0.00008 0.00034 0.00003 0.00058 0.00123 0.00007 0.00011 0.00001 0.00004 -0.00002 -0.00011 -0.00006 -0.00015 -0.00018 0.00026 0.00070 -0.00014 0.00030 0.00074 -0.00015 -0.00009 -0.00019 -0.00013 -0.00006 -0.00070 -0.00035 -0.00002 -0.00066 -0.00031 0.00032 0.00041 -0.00011 -0.00002 -0.00020 -0.00026 0.00020 0.00014 3.36241 3.55716 2.62681 2.63907 2.62943 2.82672 2.62336 2.82564 2.69787 2.70516 2.06327 2.06613 2.08791 2.07907 2.08796 2.08773 2.08773 2.07919 2.07864 2.07866 2.07866 1.81528 2.12600 2.08908 1.97641 2.21770 2.08241 1.97659 2.22418 2.18141 2.03671 2.06506 2.09938 2.05566 2.12815 2.10443 2.06709 2.11166 1.93356 1.93211 1.93377 1.89543 1.87196 1.89532 1.93292 1.93333 1.93259 1.87144 1.89591 1.89599 1.92883 1.82386 1.92917 1.90974 1.95788 1.90952 -0.00171 3.14104 -1.09039 3.14013 1.08755 -0.00057 3.14140 0.00056 3.14124 -0.00012 -3.14103 3.14104 0.00013 2.10427 0.00043 -2.10341 -1.03692 -3.14076 1.03859 0.00012 3.14108 -3.14041 0.00055 -2.10431 2.10472 0.00002 1.03627 -1.03788 3.14061 -3.13965 0.00123 0.00077 -3.14154 3.13974 -0.00120 -0.00077 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000977 0.000192 0.003856 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.562027e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 5 10 3 4 6 8 7 9 6 7 11 12 13 14 15 16 17 18 19 20 21 1.7804 1.8793 1.3906 1.3972 1.3915 1.4962 1.3883 1.4957 1.428 1.4318 1.0918 1.0934 1.1047 1.1001 1.1048 1.1046 1.1046 1.1001 1.1002 1.1 1.1002 -DE/DX = -0.001|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A32 A33 A34 A35 5 3 2 2 6 2 2 7 1 1 6 3 3 5 4 4 5 3 3 3 13 13 14 4 4 4 16 16 17 1 1 1 19 19 20 1 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 10 10 10 10 10 10 10 4 6 8 8 7 9 9 6 7 7 5 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 104.0721 121.7901 119.6854 113.2716 127.0431 119.297 113.2826 127.4204 124.9874 116.7557 118.257 120.3375 117.7518 121.9107 120.633 118.4035 120.9634 110.7378 110.6553 110.7457 108.6695 107.2658 108.6656 110.699 110.7233 110.6789 107.2456 108.6933 108.7002 110.6153 104.6604 110.6291 109.3279 112.0142 109.3225 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001 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 4 4 3 3 2 2 8 8 2 2 2 6 6 6 2 2 9 9 2 2 2 7 7 7 1 1 7 7 1 1 6 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 3 3 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 6 7 19 20 21 6 8 7 9 5 11 5 11 13 14 15 13 14 15 5 12 5 12 16 17 18 16 17 18 3 11 3 11 4 12 4 -0.0932 179.9489 -62.4763 179.8829 62.2415 -0.0367 179.9827 0.0319 179.9774 -0.0057 -179.9614 179.9719 0.0163 120.5758 0.0097 -120.5567 -59.4031 -179.9692 59.4644 0.0152 179.9758 -179.9218 0.0388 -120.565 120.6317 0.021 59.3751 -59.4281 179.9611 -179.9069 0.0469 0.0505 -179.9958 179.9056 -0.054 -0.0553 -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|-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 0 144.14999999999998 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3/rA:21SOC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s3;s4;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.489402 0.000000 4.021104 1.382198 0.000000 3.937671 1.387837 2.396335 0.000000 1.698499 2.794596 2.416016 2.419274 0.000000 2.772223 2.398304 1.374119 2.778303 1.413860 0.000000 2.650252 2.397601 2.774889 1.370580 1.419651 2.431273 0.000000 5.336450 2.331556 1.466802 3.643887 3.825467 2.567111 4.225838 0.000000 5.216663 2.334134 3.640777 1.466271 3.830282 4.228108 2.566846 4.638691 0.000000 1.781524 5.382839 4.484306 5.228233 2.810284 3.113252 4.127978 5.477579 6.634581 0.000000 3.000039 3.382831 2.133157 3.874615 2.189556 1.096560 3.437473 2.838757 5.321219 2.668283 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-0.19213 0.08442 -0.07430 0.03884 -0.11113 -0.02576 0.16366 -0.06164 -0.00631 0.00167 0.04731 -0.18329 -0.01851 0.00281 -0.00548 0.01214 0.00279 -0.01065 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 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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|21 H 1S|2S 0.74105 1.22734 0.97782 1.00675 1.09953 0.82497 1.79119 1.79913 1.80689 0.21124 0.20955 0.20881 0.61869 0.72633 0.81648 0.21315 0.48592 0.78179 1.13240 0.85918 0.96572 0.87794 1.22538 1.02218 1.18542 0.35995 0.14737 0.42455 1.17457 0.81379 0.79406 0.30287 0.91148 0.83691 0.74203 -0.01491 -0.07864 0.16316 1.17457 0.81385 0.79511 0.28659 0.97065 0.76757 0.75348 -0.04579 -0.05750 0.17074 1.17439 0.81393 0.76729 0.57698 0.91925 0.95214 0.74391 -0.04532 -0.01582 0.24893 1.17423 0.81404 0.74495 0.53238 0.92025 0.93307 0.81862 -0.00033 0.08098 0.21572 1.17425 0.81407 0.74734 0.53777 0.90298 0.95100 0.80944 -0.01789 0.16037 0.19304 1.17409 0.81435 0.72203 0.74656 0.93751 0.88910 0.94694 0.20789 0.14466 0.20926 1.17410 0.81436 0.72210 0.74543 0.90043 0.92586 0.94681 0.16229 0.18550 0.21012 1.17413 0.81438 0.72450 0.83215 0.92613 0.86308 0.97322 0.23057 0.12701 0.23759 0.50417 0.21728 0.49962 0.21331 0.49634 0.22732 0.49703 0.21844 0.49634 0.22730 0.49620 0.22653 0.49621 0.22655 0.49739 0.22157 0.50154 0.20254 0.49395 0.19091 0.50153 0.20255 -1.2438 0.3336 -1.1929 1.7553 -35.5920 -44.7192 -64.6403 -6.6398 2.8332 -3.7537 12.7252 3.5980 -16.3231 -6.6398 2.8332 -3.7537 0.7442 38.6940 38.3176 44.2619 22.0845 2.3921 20.2769 18.8246 11.7657 -2.0064 -1314.0662 -703.5958 -122.9005 -61.7482 -10.1358 -9.3261 35.4382 -52.5534 40.9688 -358.7337 -304.0993 -146.5934 1.1025 -20.6970 -4.3337 0 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:8,9,10,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3/rA:21SOC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s3;s4;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579120 0.000000 4.123922 1.390637 0.000000 4.049706 1.397210 2.435829 0.000000 1.780384 2.801596 2.445976 2.450114 0.000000 2.850335 2.405606 1.391538 2.815922 1.427973 0.000000 2.741330 2.403750 2.809311 1.388315 1.431773 2.454578 0.000000 5.435174 2.411747 1.496184 3.735071 3.869575 2.585227 4.296143 0.000000 5.325080 2.416874 3.733157 1.495677 3.875126 4.301905 2.586124 4.805675 0.000000 1.879300 5.424061 4.508589 5.330779 2.885930 3.125101 4.233657 5.449588 6.758233 0.000000 3.072338 3.380629 2.131491 3.907040 2.208920 1.091790 3.461966 2.810511 5.390156 2.651106 0.000000 2.870869 3.387100 3.902404 2.137037 2.203679 3.456915 1.093355 5.387119 2.826322 4.635436 4.389396 0.000000 5.676923 3.159128 2.151635 4.406082 4.258646 2.926094 4.840688 1.104729 5.511316 5.470452 2.893857 5.918451 0.000000 6.266012 2.446270 2.147058 3.842496 4.586877 3.462927 4.710557 1.100059 4.607261 6.465126 3.857493 5.763902 1.791255 0.000000 5.678403 3.159115 2.151759 4.405961 4.259256 2.926595 4.840788 1.104761 5.511346 5.471734 2.894836 5.918587 1.779158 1.791237 0.000000 5.543426 3.163772 4.403860 2.150625 4.264747 4.846050 2.928165 5.511000 1.104624 7.077403 5.922518 2.911289 6.066276 5.336131 6.321849 0.000000 5.545522 3.164439 4.404708 2.150927 4.266032 4.847145 2.928855 5.511795 1.104621 7.079108 5.923821 2.911829 6.322524 5.336832 6.067215 1.778729 0.000000 6.182996 2.449661 3.839418 2.146968 4.590268 4.714965 3.462031 4.606213 1.100137 7.458811 5.762399 3.871833 5.335372 4.164204 5.335423 1.791499 1.791574 0.000000 2.489592 5.378770 4.362625 5.443728 3.112349 3.062085 4.479159 5.155456 6.892760 1.100166 2.442908 4.996072 5.282064 6.189913 4.965977 7.370202 7.147887 7.513028 0.000000 2.405855 6.461033 5.597216 6.251900 3.808093 4.208806 5.054075 6.547019 7.628172 1.099995 3.743137 5.276686 6.540551 7.565110 6.542760 7.881735 7.884238 8.396608 1.794834 0.000000 2.489788 5.374729 4.357698 5.441387 3.110487 3.057676 4.478149 5.149407 6.890484 1.100179 2.436872 4.996415 4.958879 6.183922 5.276615 7.144851 7.369613 7.509853 1.824321 1.794784 0.000000 1.6910299 0.7671711 0.5331665 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= 127 127 128 128 128 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 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= 3741 NPrTT= 18387 LenC2= 3528 LenP2D= 12014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.89D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -783.678673911675 -783.738576234005 -0.059902322330 -783.879870445999 -0.141294211994 -783.877801024397 0.002069421603 -783.884927888242 -0.007126863846 -783.886981450061 -0.002053561819 -783.887038062647 -0.000056612585 -783.887046847926 -0.000008785280 -783.887084431260 -0.000037583334 -783.887084534412 -0.000000103152 -783.887084553072 -0.000000018659 -783.887084652915 -0.000000099843 -783.887084668141 -0.000000015226 -783.887084668986 -0.000000000845 -783.887084669026 -0.000000000040 -783.887084669029 -0.000000000004 -783.887084669 16 7.814473648333e+02 -3.023879250326e+03 8.613301742085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89333687e-01 1.31237687e-01 -4.69323995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.025885009 -0.039971005 0.005078082 -0.008928436 -0.000669146 -0.000374170 0.014486176 0.002336677 0.000320949 0.014657062 0.001787077 0.000486157 0.021390705 0.006888476 -0.000002906 -0.010243058 0.011452594 -0.002325877 -0.005731183 -0.014075290 0.001977031 0.011280555 0.028205819 -0.003944632 0.018808048 -0.024308684 0.004835148 -0.024781769 0.034956645 -0.006830350 0.003570477 -0.001062656 0.000331772 0.003135609 0.004100980 -0.000497880 -0.002364346 -0.001333693 0.001641339 -0.006532116 -0.004786735 0.000442981 -0.002236334 -0.001831814 -0.001369167 -0.002607456 0.001296181 0.001384426 -0.002445642 0.000761749 -0.001967936 -0.007402512 0.002642201 -0.000809754 0.002653257 -0.001356822 0.002586491 0.006279766 -0.002943986 0.000786012 0.002896206 -0.002088566 -0.001747714 0.039971005 0.011175610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.898387227473 -783.898435823534 -0.000048596062 -783.898430533997 0.000005289537 -783.898444354482 -0.000013820485 -783.898444793781 -0.000000439298 -783.898444793501 0.000000000279 -783.898444813704 -0.000000020202 -783.898444814045 -0.000000000341 -783.898444814219 -0.000000000174 -783.898444814229 -0.000000000011 -783.898444814 10 7.809595305837e+02 -3.003725724693e+03 8.516254065259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 V V -88.275986 -19.021551 -10.173838 -10.170243 -10.144680 -10.099950 -10.097677 -10.074162 -10.054149 -10.050860 -7.876839 -5.899717 -5.893621 -5.887690 -1.208213 -0.960619 -0.931098 -0.884501 -0.836378 -0.812583 -0.778181 -0.755638 -0.705280 -0.651508 -0.638131 -0.596631 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83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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|21 H 1S|2S 0.74110 1.22725 0.97896 1.00633 1.10303 0.85958 1.78952 1.79716 1.80736 0.21183 0.21037 0.20917 0.59178 0.69267 0.81586 0.25937 0.51074 0.81756 1.13237 0.85926 0.96127 0.87977 1.23534 1.01622 1.18075 0.36599 0.15143 0.42591 1.17462 0.81382 0.79178 0.33699 0.89484 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0.277809 0.287175 0.274863 0.279844 0.274914 0.276344 0.276400 0.276354 0.290020 0.306501 0.289692 1.00000 -3.78194945e-01 1.04580869e-01 -4.59442960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9613 0.2658 -1.1678 1.5357 -36.6429 -43.5747 -64.8821 -7.1451 2.8133 -3.9933 11.7237 4.7919 -16.5155 -7.1451 2.8133 -3.9933 3.5406 39.1528 38.1144 45.3212 21.6320 2.7325 21.1752 19.9483 11.8397 -2.0041 -1356.3870 -736.7970 -124.6124 -58.2748 -12.3444 -8.7412 37.2743 -54.5142 43.5438 -372.6441 -311.7069 -153.7115 2.4320 -21.2908 -4.0204 0 -783.8984448 7.335E-9 3.314E-4 8.7162659,3.5626308,-12.2788966,-5.3122134,2.0916466,-2.9689264 C01 [X(C8H11O1S1)] 0.1376903 0.5648728 -0.0834299 @ 0.001295465 -0.000748083 0.000179299 -0.000261760 -0.000098020 0.000010629 0.000163709 -0.000100521 0.000022619 0.000157860 0.000221141 -0.000027960 -0.000514498 0.000090592 -0.000012313 -0.000032560 -0.000058781 -0.000010137 -0.000114408 -0.000151694 0.000007607 -0.000418833 -0.000751699 0.000096848 -0.000643896 0.000627888 -0.000135237 -0.000405915 0.001422226 -0.000241939 -0.000056640 0.000007159 0.000001607 -0.000027937 0.000008014 -0.000002488 0.000110502 0.000111490 -0.000083070 0.000115543 0.000154266 -0.000022931 0.000114602 0.000133494 0.000049381 0.000139229 -0.000107082 -0.000036637 0.000139017 -0.000080430 0.000089571 0.000151299 -0.000111381 0.000023930 0.000036401 -0.000174624 0.000047499 0.000029461 -0.000213159 0.000031683 0.000023357 -0.000180796 0.000012038 144.14999999999998 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3/rA:21SOC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s3;s4;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000201574 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.14999999999998 1 1 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3/rA:21SOC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s3;s4;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24827.inp" -scrdir="/scratch/" chk=000201574-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 000201574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 12 12 12 12 12 12 12 12 1 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 1.0078250 0 0 0 0 0 0 0 0 0 0 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| 0.001441 0.000335 0.006952 0.002491 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.076035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.2423534694 130 296 130 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 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 0 144.14999999999998 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3/rA:21SOC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s3;s4;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579120 0.000000 4.123922 1.390637 0.000000 4.049706 1.397210 2.435828 0.000000 1.780384 2.801596 2.445976 2.450114 0.000000 2.850335 2.405605 1.391537 2.815922 1.427973 0.000000 2.741330 2.403750 2.809311 1.388315 1.431773 2.454578 0.000000 5.435173 2.411747 1.496184 3.735071 3.869575 2.585227 4.296143 0.000000 5.325080 2.416875 3.733157 1.495677 3.875126 4.301905 2.586124 4.805675 0.000000 1.879301 5.424061 4.508588 5.330779 2.885930 3.125101 4.233658 5.449588 6.758233 0.000000 3.072338 3.380629 2.131491 3.907041 2.208920 1.091790 3.461966 2.810511 5.390157 2.651105 0.000000 2.870869 3.387100 3.902404 2.137037 2.203680 3.456915 1.093355 5.387119 2.826321 4.635437 4.389396 0.000000 5.676923 3.159128 2.151635 4.406082 4.258646 2.926094 4.840689 1.104728 5.511317 5.470452 2.893857 5.918451 0.000000 6.266011 2.446270 2.147058 3.842495 4.586877 3.462926 4.710556 1.100059 4.607261 6.465125 3.857493 5.763901 1.791254 0.000000 5.678403 3.159115 2.151759 4.405960 4.259256 2.926595 4.840788 1.104761 5.511346 5.471734 2.894836 5.918587 1.779157 1.791237 0.000000 5.543425 3.163772 4.403859 2.150624 4.264747 4.846049 2.928165 5.510999 1.104623 7.077403 5.922518 2.911289 6.066276 5.336130 6.321848 0.000000 5.545522 3.164439 4.404707 2.150926 4.266032 4.847144 2.928854 5.511795 1.104620 7.079108 5.923821 2.911828 6.322524 5.336831 6.067215 1.778729 0.000000 6.182996 2.449662 3.839419 2.146968 4.590268 4.714965 3.462031 4.606214 1.100138 7.458812 5.762400 3.871833 5.335373 4.164204 5.335424 1.791499 1.791574 0.000000 2.489592 5.378770 4.362625 5.443728 3.112349 3.062086 4.479159 5.155456 6.892760 1.100166 2.442908 4.996072 5.282064 6.189913 4.965978 7.370202 7.147887 7.513029 0.000000 2.405856 6.461033 5.597216 6.251901 3.808093 4.208806 5.054076 6.547019 7.628173 1.099995 3.743137 5.276686 6.540550 7.565110 6.542760 7.881735 7.884237 8.396609 1.794833 0.000000 2.489788 5.374729 4.357698 5.441388 3.110487 3.057677 4.478150 5.149407 6.890484 1.100179 2.436872 4.996416 4.958879 6.183922 5.276615 7.144851 7.369613 7.509854 1.824321 1.794784 0.000000 C8H11OS(1+) 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 0 144.14999999999998 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3/rA:21SOC3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s3;s4;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6910298 0.7671712 0.5331665 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= 3741 NPrTT= 18387 LenC2= 3528 LenP2D= 12014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.89D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -783.688425224639 -783.738180818658 -0.049755594019 -783.887562742862 -0.149381924204 -783.884162188635 0.003400554227 -783.895177365783 -0.011015177148 -783.898390676897 -0.003213311114 -783.898472185965 -0.000081509068 -783.898486508658 -0.000014322693 -783.898461536916 0.000024971742 -783.898461562773 -0.000000025857 -783.898461671285 -0.000000108511 -783.898461791097 -0.000000119812 -783.898461825882 -0.000000034786 -783.898461826708 -0.000000000825 -783.898461826840 -0.000000000132 -783.898461826840 0.000000000000 -783.898461827 16 7.809594397133e+02 -3.003725570234e+03 8.516253152242e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 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= 5.53D-15 1.52D-09 XBig12= 5.82D+02 2.10D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 2.11D+02 2.90D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 1.56D+00 1.98D-01. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 5.30D-04 3.81D-03. 34 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 5.49D-08 3.83D-05. 5 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 6.47D-12 3.26D-07. 1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 7.56D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.004 -0.914 119.813 0.008 0.005 54.680 366.389 25.908 226.768 0.052 0.015 83.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590.600S Fri Nov 3 19:57:06 2017 -88.27598 -19.02155 -10.17384 -10.17025 -10.14469 -10.09996 -10.09768 -10.07416 -10.05416 -10.05086 -7.87684 -5.89972 -5.89362 -5.88769 -1.20821 -0.96062 -0.93110 -0.88450 -0.83638 -0.81259 -0.77818 -0.75564 -0.70528 -0.65151 -0.63814 -0.59663 -0.57712 -0.56328 -0.55597 -0.54097 -0.53556 -0.51938 -0.51434 -0.50601 -0.50405 -0.50001 -0.48582 -0.48041 -0.45281 -0.41448 -0.37873 -0.27270 -0.22968 -0.15649 -0.13756 -0.12256 -0.09373 -0.05785 -0.04769 -0.04098 -0.02760 -0.00636 -0.00382 0.00074 0.00689 0.02026 0.03158 0.04003 0.04656 0.06051 0.07769 0.08585 0.08609 0.09241 0.10161 0.11309 0.11687 0.12452 0.13569 0.13924 0.14651 0.16680 0.18925 0.19272 0.19847 0.19910 0.21367 0.22448 0.24804 0.26515 0.27011 0.28145 0.30416 0.31658 0.33728 0.37072 0.39002 0.44751 0.44993 0.45859 0.50742 0.58302 0.59065 0.60271 0.70112 0.71646 0.73190 0.74222 0.75101 0.78577 0.79491 0.81114 0.83922 0.90451 0.91958 0.92518 0.93022 0.94130 0.97094 1.02079 1.08924 1.09788 1.12206 1.14665 1.20362 1.48076 4.94192 4.96190 5.05439 7.27680 22.12311 22.28346 22.34247 22.39153 22.46476 22.46915 22.50708 22.54195 41.30037 191.53251 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 S O C C C C C C C C H H H H H H H H H H H 0.370307 -0.208308 0.321578 0.338539 -0.113375 -0.219842 -0.250655 -0.755371 -0.750445 -0.842410 0.277814 0.287210 0.274885 0.279851 0.274928 0.276351 0.276403 0.276360 0.290007 0.306491 0.289681 1.00000 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 0.370307 -0.208308 0.321578 0.338539 -0.113375 0.057972 0.036555 0.074294 0.078669 0.043770 1.00000 9.05078811e-02 5.80450249e-01 1.49700454e-04 1.65003963e+02 -9.13979463e-01 1.19813412e+02 7.77412757e-03 4.54770800e-03 5.46798353e+01 -102.4402 -97.2441 -8.3789 0.0013 0.0025 0.0027 9.8676 11.3162 69.7824 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 -102.4323 -97.2343 69.6203 139.4125 154.6471 184.0669 198.5071 213.3064 255.3873 281.0832 383.4658 455.0220 521.9901 530.2130 533.2568 548.9987 653.0320 686.5060 802.4170 874.5084 896.0547 907.7989 936.2095 970.4417 994.4506 1000.3376 1008.8808 1037.2290 1039.0222 1090.0173 1164.4873 1270.6519 1286.8858 1359.5214 1362.4859 1401.2149 1405.9750 1416.5128 1448.3870 1448.9659 1451.0555 1457.4514 1460.0155 1463.0358 1536.9671 1626.5317 3001.9857 3003.2510 3021.3406 3082.9023 3084.5621 3132.8642 3133.2753 3149.1042 3150.7887 3176.0290 3192.0619 1.0240 1.0215 3.2799 3.1829 3.2361 1.6710 3.7809 1.8003 2.8208 3.4144 8.2468 3.1534 5.2477 3.8754 3.8342 5.0775 7.5384 3.6050 4.8959 1.3375 1.2885 6.6162 4.8129 1.1844 1.8296 1.4902 1.4252 1.5280 1.5424 1.6633 3.9521 1.4113 5.3488 1.2304 1.7523 1.2165 1.2201 2.7994 1.0542 1.0424 1.0425 1.0507 1.1029 1.3225 6.7625 6.4107 1.0387 1.0386 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