Gaussian 09 GINC-KIMIK2019 CBGUSER 000145842 EM64L-G09RevD.01 21-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 192.14819999999992 0 1 AuxInfo=1/0/N:13,12,10,11,7,8,9,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:23SOOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s3;s7s9;s8s9;s2;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32707.inp" -scrdir="/scratch/" chk=000145842.chk nprocshared=4 mem=7GB #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 000145842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 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 R22 R23 1 1 1 1 2 3 3 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 2 4 5 6 12 9 13 7 8 10 14 11 15 10 11 16 17 18 19 20 21 22 23 1.6395 1.4552 1.4564 1.7464 1.4195 1.3612 1.4267 1.3949 1.395 1.3948 1.0864 1.3949 1.0864 1.3947 1.3949 1.0847 1.0867 1.0935 1.0928 1.0935 1.0952 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 4 4 5 1 9 1 1 7 6 6 10 6 6 11 3 3 10 7 7 9 8 8 9 2 2 2 18 18 19 3 3 3 21 21 22 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 6 5 6 6 12 13 7 8 8 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.5382 107.3521 104.7898 120.7173 106.6701 107.6968 119.5067 117.0677 119.982 120.0224 119.9955 120.0059 121.2745 118.7177 119.9941 121.2902 118.7143 119.9941 120.0005 120.0054 119.9982 116.1677 123.834 120.0007 119.6772 120.322 110.1622 108.59 110.171 108.9361 110.0095 108.935 111.5605 107.1652 111.5538 106.9629 112.2805 106.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4 5 6 2 2 4 4 5 5 1 1 1 13 13 9 9 9 1 1 8 8 1 1 7 7 6 6 14 14 6 6 15 15 3 3 11 11 3 3 10 10 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 6 6 6 6 6 6 12 12 12 9 9 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 7 8 7 8 7 8 18 19 20 10 11 21 22 23 10 14 10 14 11 15 11 15 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 66.3315 -65.6757 -179.9989 -90.0041 90.0019 24.9768 -155.0172 155.9149 -24.079 -60.3433 -179.5673 61.2048 -0.0067 -179.98 -63.2111 -179.9789 63.2581 -179.986 0.5193 0.008 -179.4867 179.9859 -0.4533 -0.0081 179.5528 -0.0046 -179.8911 179.5029 -0.3836 0.0048 179.8969 -179.5673 0.3248 -179.972 -0.0946 0.0013 179.8787 179.9719 0.0805 -0.0014 -179.8929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4757 LenP2D= 15877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.83D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01019 0.01340 0.01410 0.01740 0.01906 0.02155 0.02156 0.02157 0.02157 0.02158 0.02162 0.02166 0.02205 0.02674 0.09698 0.09808 0.10284 0.10740 0.10883 0.11509 0.13124 0.14662 0.15834 0.15998 0.16000 0.16000 0.16009 0.16016 0.16080 0.16183 0.16317 0.16811 0.19797 0.20911 0.21990 0.22830 0.23471 0.24982 0.25213 0.25604 0.27481 0.30873 0.34207 0.34225 0.34303 0.34412 0.34691 0.34909 0.35208 0.35234 0.35339 0.36302 0.40598 0.41757 0.42414 0.42901 0.45799 0.46465 0.46592 0.49446 0.54230 0.57944 0.93400 RFO step: Lambda=-7.51886465D-07. 1 2 3 0.00258637 0.00000370 0.00000000 0.00000206 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.54317 3.06629 3.06574 3.51026 2.79260 2.63277 2.77542 2.65087 2.66244 2.66609 2.06842 2.65282 2.06773 2.68481 2.68687 2.06570 2.06612 2.08898 2.08437 2.08891 2.09114 2.07707 2.09111 1.88750 1.88607 1.69379 2.10060 1.92592 1.92485 1.95067 2.06092 2.06502 2.06434 2.15370 2.06629 2.10202 2.11472 2.05971 2.10462 2.11870 2.17021 2.00585 2.10711 2.08502 2.08117 2.11700 2.09451 2.11731 2.07137 1.94249 1.81187 1.94190 1.91687 1.93021 1.91714 1.93938 1.83161 1.93936 1.91626 1.91914 1.91633 1.17057 -1.12943 -3.12024 -1.59195 1.56612 0.36922 -2.75590 2.73196 -0.39316 -1.08216 3.14010 1.07913 0.00031 3.13619 -1.07156 3.14153 1.07137 -3.12112 0.00216 0.00310 3.12637 3.12164 -0.00112 -0.00258 -3.12534 -0.00575 3.13787 -3.12888 0.01474 0.00475 -3.13877 3.12735 -0.01617 -3.13950 0.00003 0.00813 -3.13553 3.13943 -0.00029 -0.00766 3.13581 0.00014 -0.00034 -0.00027 0.00018 -0.00003 0.00004 0.00008 -0.00008 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00011 0.00008 -0.00026 -0.00010 0.00005 0.00009 0.00014 0.00005 -0.00005 -0.00001 0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00005 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00079 -0.00075 -0.00005 -0.00023 -0.00014 0.00003 -0.00007 0.00006 -0.00036 0.00003 -0.00025 -0.00001 0.00002 0.00014 -0.00009 -0.00006 -0.00001 -0.00016 -0.00002 0.00005 -0.00024 0.00004 0.00043 0.00039 -0.00109 -0.00017 0.00010 0.00017 0.00087 -0.00004 -0.00002 0.00023 -0.00020 0.00020 -0.00037 0.00018 0.00013 -0.00024 0.00011 -0.00002 0.00007 -0.00005 -0.00002 0.00043 -0.00041 -0.00006 0.00017 -0.00011 0.00008 0.00001 0.00008 0.00005 -0.00025 0.00004 0.00004 -0.00012 -0.00003 0.00024 -0.00036 0.00026 0.00131 0.00093 0.00108 -0.00029 -0.00087 -0.00029 -0.00087 -0.00029 -0.00086 -0.00038 -0.00049 -0.00058 0.00020 0.00014 0.00012 -0.00012 -0.00034 -0.00045 -0.00034 0.00016 0.00028 0.00047 0.00038 -0.00014 -0.00023 -0.00007 -0.00002 -0.00017 -0.00013 0.00003 0.00009 0.00010 0.00017 -0.00011 -0.00015 -0.00004 -0.00009 0.00012 0.00006 0.00006 0.00000 0.00060 -0.00015 -0.00009 0.00052 -0.00006 0.00012 0.00020 -0.00001 -0.00010 0.00024 -0.00002 0.00017 0.00001 0.00001 -0.00006 0.00004 0.00004 -0.00002 0.00018 0.00000 -0.00008 0.00015 -0.00007 0.00030 -0.00001 -0.00058 -0.00030 0.00015 0.00038 -0.00002 0.00029 -0.00014 -0.00013 0.00026 -0.00019 0.00017 0.00002 -0.00017 0.00015 0.00003 0.00008 -0.00010 0.00002 0.00001 -0.00015 0.00014 0.00007 0.00005 -0.00012 -0.00001 0.00022 -0.00009 -0.00006 0.00000 -0.00006 -0.00015 0.00014 0.00004 -0.00015 0.00026 -0.00015 0.00171 0.00188 0.00171 -0.00100 -0.00075 -0.00089 -0.00065 -0.00084 -0.00059 -0.00099 -0.00104 -0.00106 0.00012 0.00023 -0.00017 0.00000 0.00008 0.00021 0.00002 -0.00005 -0.00025 -0.00019 -0.00003 0.00008 0.00023 0.00001 -0.00006 0.00021 0.00014 -0.00006 -0.00004 -0.00022 -0.00020 0.00012 0.00019 0.00000 0.00007 -0.00008 -0.00010 0.00002 0.00000 0.00111 -0.00094 -0.00084 0.00047 -0.00029 -0.00001 0.00024 -0.00008 -0.00005 -0.00012 0.00002 -0.00008 0.00000 0.00003 0.00008 -0.00005 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00009 -0.00003 0.00073 0.00039 -0.00168 -0.00047 0.00025 0.00054 0.00086 0.00026 -0.00016 0.00010 0.00006 0.00001 -0.00020 0.00019 -0.00004 -0.00009 0.00013 0.00006 -0.00003 -0.00003 -0.00001 0.00028 -0.00027 0.00001 0.00023 -0.00023 0.00007 0.00023 -0.00001 -0.00001 -0.00024 -0.00002 -0.00012 0.00002 0.00001 0.00010 -0.00010 0.00011 0.00302 0.00280 0.00280 -0.00130 -0.00162 -0.00118 -0.00151 -0.00112 -0.00145 -0.00137 -0.00153 -0.00164 0.00032 0.00037 -0.00005 -0.00011 -0.00026 -0.00024 -0.00032 0.00011 0.00003 0.00027 0.00035 -0.00007 0.00001 -0.00005 -0.00008 0.00004 0.00001 -0.00003 0.00005 -0.00011 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00004 0.00009 0.00001 3.54428 3.06534 3.06490 3.51073 2.79231 2.63276 2.77566 2.65079 2.66240 2.66596 2.06844 2.65274 2.06772 2.68484 2.68695 2.06565 2.06611 2.08896 2.08439 2.08890 2.09111 2.07698 2.09109 1.88822 1.88646 1.69211 2.10013 1.92617 1.92540 1.95153 2.06118 2.06487 2.06443 2.15376 2.06630 2.10182 2.11492 2.05967 2.10453 2.11883 2.17027 2.00582 2.10708 2.08501 2.08144 2.11673 2.09451 2.11754 2.07113 1.94256 1.81210 1.94189 1.91686 1.92997 1.91712 1.93926 1.83163 1.93936 1.91636 1.91904 1.91643 1.17358 -1.12663 -3.11744 -1.59324 1.56450 0.36804 -2.75741 2.73083 -0.39461 -1.08353 3.13857 1.07750 0.00064 3.13656 -1.07161 3.14141 1.07111 -3.12135 0.00184 0.00321 3.12640 3.12191 -0.00077 -0.00265 -3.12533 -0.00580 3.13779 -3.12884 0.01475 0.00472 -3.13872 3.12724 -0.01620 -3.13949 0.00006 0.00809 -3.13554 3.13947 -0.00033 -0.00757 3.13582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000064 0.007526 0.002587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.159518e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 3 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 2 4 5 6 12 9 13 7 8 10 14 11 15 10 11 16 17 18 19 20 21 22 23 1.875 1.6226 1.6223 1.8576 1.4778 1.3932 1.4687 1.4028 1.4089 1.4108 1.0946 1.4038 1.0942 1.4207 1.4218 1.0931 1.0933 1.1054 1.103 1.1054 1.1066 1.0991 1.1066 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 4 4 5 1 9 1 1 7 6 6 10 6 6 11 3 3 10 7 7 9 8 8 9 2 2 2 18 18 19 3 3 3 21 21 22 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 6 5 6 6 12 13 7 8 8 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.1457 108.0637 97.0469 120.3556 110.3472 110.286 111.7651 118.0822 118.3172 118.2778 123.3978 118.3898 120.437 121.1647 118.0129 120.5858 121.3923 124.3438 114.9268 120.7286 119.4629 119.242 121.295 120.0063 121.313 118.6806 111.2966 103.8124 111.2629 109.8283 110.5931 109.8439 111.1184 104.9435 111.117 109.7939 109.9588 109.7974 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 4 5 6 2 2 4 4 5 5 1 1 1 13 13 9 9 9 1 1 8 8 1 1 7 7 6 6 14 14 6 6 15 15 3 3 11 11 3 3 10 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 2 2 2 6 6 6 6 6 6 12 12 12 9 9 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 12 12 12 7 8 7 8 7 8 18 19 20 10 11 21 22 23 10 14 10 14 11 15 11 15 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 67.0686 -64.7115 -178.7765 -91.2118 89.7322 21.1548 -157.9012 156.5296 -22.5264 -62.0033 179.9143 61.8299 0.018 179.6902 -61.3961 179.9963 61.3851 -178.8268 0.1236 0.1774 179.1278 178.8567 -0.064 -0.1479 -179.0686 -0.3292 179.7868 -179.2717 0.8443 0.2724 -179.8381 179.1839 -0.9265 -179.88 0.0016 0.4659 -179.6526 179.876 -0.0165 -0.4389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.14819999999992 AuxInfo=1/0/N:13,12,10,11,7,8,9,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:23SOOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s3;s7s9;s8s9;s2;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639462 0.000000 5.897258 6.511703 0.000000 1.455167 2.514426 6.466330 0.000000 1.456407 2.496637 6.490383 2.530559 0.000000 1.746357 2.683158 4.150901 2.573953 2.591751 0.000000 2.725868 3.487647 3.658424 2.921328 3.843958 1.394939 0.000000 2.726423 3.488163 3.658729 3.826724 2.942591 1.394950 2.416061 0.000000 4.536084 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S 0.74093 1.22754 0.97503 1.00611 1.17526 0.33193 1.80058 1.80083 1.79703 0.20814 0.20694 0.20897 0.75800 0.76410 0.70891 0.50991 0.23018 0.42423 1.13232 0.85940 0.93569 0.92622 1.05433 1.34339 1.06020 0.28118 0.49961 0.34148 1.13222 0.85945 0.94123 0.88042 1.02543 1.14661 1.29819 0.18638 0.29322 0.46260 1.13254 0.85905 0.95846 1.01335 1.23969 1.02343 1.14317 0.46585 0.31607 0.39166 1.13254 0.85904 0.95866 1.01334 1.21759 1.00296 1.18445 0.45103 0.30520 0.41928 1.17419 0.81393 0.74683 0.54013 0.83797 0.95484 0.89152 -0.09369 0.03840 0.24396 1.17437 0.81396 0.75433 0.55322 0.92743 0.95312 0.74115 -0.01556 0.13321 0.19648 1.17437 0.81403 0.75679 0.52670 0.93318 0.94693 0.74277 -0.00992 0.10707 0.19989 1.17442 0.81399 0.78430 0.25357 0.78495 0.97624 0.80030 -0.03115 -0.11005 0.18153 1.17426 0.81410 0.74876 0.50984 0.92846 0.93067 0.80769 0.03563 0.11560 0.27624 1.17430 0.81411 0.75005 0.52833 0.91914 0.93667 0.79576 0.03031 0.14161 0.23760 1.17427 0.81441 0.74987 0.65440 0.69390 0.99196 0.98351 0.04053 0.18468 0.19809 1.17427 0.81430 0.74888 0.68354 0.90824 0.78527 0.97676 0.19577 0.09860 0.18116 0.51288 0.20949 0.51210 0.20630 0.51797 0.21860 0.51300 0.22144 0.51505 0.24089 0.51234 0.23958 0.51482 0.23911 0.51579 0.25395 0.51532 0.22755 0.51591 0.25519 -3.7865 1.6959 -2.7665 4.9867 -68.0946 -81.6602 -89.2268 -6.0853 -10.6689 -0.5222 11.5660 -1.9997 -9.5663 -6.0853 -10.6689 -0.5222 -61.5889 -11.3601 -10.4498 -40.7092 40.5852 -45.1992 -18.8363 -1.8626 -9.6046 -1.1955 -2958.3378 -464.8783 -304.8774 -89.9974 -148.7563 22.4355 5.1293 -29.8047 -5.5413 -689.5787 -638.0106 -149.7122 -14.6836 -19.0022 2.6123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.14819999999992 AuxInfo=1/0/N:13,12,10,11,7,8,9,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:23SOOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s3;s7s9;s8s9;s2;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.874964 0.000000 6.023434 6.542484 0.000000 1.622609 2.836076 6.779831 0.000000 1.622319 2.834391 6.729374 2.815211 0.000000 1.857551 2.796525 4.166541 2.859964 2.858678 0.000000 2.808977 3.558613 3.751266 3.140989 4.099734 1.402777 0.000000 2.813397 3.545524 3.673642 4.110380 3.146359 1.408904 2.475597 0.000000 4.634038 5.223161 1.393203 5.411708 5.410096 2.776621 2.445553 2.447176 0.000000 4.123507 4.745560 2.488548 4.531794 5.242342 2.416653 1.410832 2.849852 1.420738 0.000000 4.118034 4.727748 2.373260 5.241730 4.528863 2.411134 2.841210 1.403813 1.421833 2.470726 0.000000 2.784627 1.477779 8.018360 3.344661 3.318923 4.167495 4.919845 4.893742 6.692953 6.173501 6.144909 0.000000 6.910735 7.400550 1.468688 7.405116 7.816220 5.086643 4.298665 4.899471 2.454484 2.888698 3.726381 8.867572 0.000000 2.921438 3.621196 4.666010 2.686329 4.407766 2.172905 1.094562 3.458642 3.447564 2.187877 3.935390 4.806220 4.977495 0.000000 2.929053 3.599221 4.555776 4.422952 2.701043 2.179702 3.458397 1.094194 3.449136 3.943681 2.183618 4.759875 5.871656 4.347917 0.000000 4.974990 5.531925 2.782954 5.115915 6.203916 3.407101 2.166128 3.942949 2.197010 1.093123 3.467149 6.913064 2.586966 2.511357 5.036689 0.000000 4.995148 5.532320 2.551935 6.223872 5.150224 3.417609 3.934109 2.182076 2.170058 3.449162 1.093345 6.898989 4.018678 5.028435 2.542043 4.356736 0.000000 3.006206 2.143005 8.492810 2.986677 3.715550 4.541064 5.092018 5.490092 7.138770 6.427346 6.738805 1.105443 9.223697 4.746469 5.471170 7.058591 7.584658 0.000000 3.720948 2.044198 8.385460 4.309296 4.289779 4.836790 5.501065 5.472045 7.128819 6.646495 6.615143 1.103002 9.203005 5.404855 5.353674 7.340680 7.319725 1.807152 0.000000 3.004095 2.142556 8.439598 3.750486 2.952922 4.523929 5.496306 5.042345 7.112892 6.744500 6.372651 1.105403 9.412504 5.500337 4.675207 7.578149 7.021179 1.817558 1.807293 0.000000 6.896755 7.607406 2.133706 7.189514 7.827331 5.145153 4.226019 5.134160 2.779961 2.877228 4.097115 9.047043 1.106584 4.772844 6.140256 2.384473 4.515743 9.291796 9.483059 9.592480 0.000000 7.903922 8.366932 2.048828 8.465789 8.718678 6.058338 5.362175 5.709444 3.323795 3.958497 4.421265 9.841141 1.099139 6.072138 6.604366 3.681012 4.470233 10.246929 10.143938 10.354043 1.804549 0.000000 6.905007 7.159358 2.133678 7.338458 7.973937 5.145699 4.224889 5.135823 2.779856 2.877291 4.100120 8.599825 1.106569 4.776410 6.147114 2.384815 4.520522 8.930750 8.833943 9.248356 1.812453 1.804576 0.000000 1.7309460 0.3205692 0.3098605 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4719 LenP2D= 15585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.21D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1008.21343051523 -1008.19204397543 0.021386539804 -1008.53211315145 -0.340069176018 -1008.46950788103 0.062605270411 -1008.66581418283 -0.196306301794 -1008.70672193220 -0.040907749375 -1008.70873766993 -0.002015737723 -1008.70955261188 -0.000814941956 -1008.70958358336 -0.000030971478 -1008.70958941061 -0.000005827244 -1008.70955170448 0.000037706128 -1008.70955160131 0.000000103166 -1008.70955191926 -0.000000317947 -1008.70955201160 -0.000000092343 -1008.70955202532 -0.000000013717 -1008.70955202558 -0.000000000259 -1008.70955202567 -0.000000000090 -1008.70955202567 -0.000000000001 -1008.70955202567 -0.000000000001 -1008.70955203 19 1.006820401243e+03 -4.254541343520e+03 1.298904653153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48973535e+00 6.67210308e-01 -1.08842101e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.071620038 -0.003974956 -0.047021162 -0.012715049 0.007200504 -0.083971779 -0.013510736 -0.027804635 -0.003962788 0.037406822 0.145827833 0.085607320 0.059675406 -0.148215344 0.060937781 -0.035290514 0.000212322 -0.015559584 0.002712747 0.008587691 -0.001692026 -0.001098343 -0.011646685 -0.003890431 -0.000512642 0.011435542 0.000819587 0.015441383 0.017376766 0.004493656 0.001328410 -0.015741932 0.000095521 0.027244822 0.001729413 0.001895698 -0.021417048 0.007534266 -0.001794765 0.005435150 0.003501430 0.001839725 0.005299388 -0.003211705 0.001184356 -0.005553081 0.001448187 -0.000318383 -0.004040829 -0.003169344 -0.000582864 0.005402942 0.006484797 0.003504167 -0.004483896 0.000154935 -0.005361280 0.006077600 -0.006048241 0.002571612 0.003415589 0.006426485 0.004751643 -0.003329081 -0.005232542 -0.000824914 0.004131000 0.007125214 -0.002721090 0.148215344 0.033902772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.78736794367 -1008.78738795963 -0.000020015963 -1008.78736092819 0.000027031445 -1008.78739312810 -0.000032199917 -1008.78739442403 -0.000001295926 -1008.78739445074 -0.000000026708 -1008.78739445861 -0.000000007870 -1008.78739445932 -0.000000000716 -1008.78739445946 -0.000000000133 -1008.78739445951 -0.000000000054 -1008.78739445951 -0.000000000002 -1008.78739446 11 1.004914655976e+03 -4.171345681851e+03 1.258968560635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 V V V V V V V V V V V V V V V V -88.307872 -18.820159 -18.798192 -18.776671 -18.776667 -9.998049 -9.971530 -9.965851 -9.947303 -9.944893 -9.944865 -9.938873 -9.934181 -7.898803 -5.918488 -5.917145 -5.916055 -0.997312 -0.992161 -0.911845 -0.890575 -0.815077 -0.731778 -0.715299 -0.677502 -0.641327 -0.600529 -0.587550 -0.550603 -0.510546 -0.480665 -0.463141 -0.453271 -0.435897 -0.430835 -0.413224 -0.411957 -0.398544 -0.395264 -0.388988 -0.377357 -0.366300 -0.347980 -0.336081 -0.311429 -0.305910 -0.262572 -0.261929 -0.256634 -0.255490 -0.250290 -0.232355 -0.225884 -0.113575 -0.079201 -0.068564 -0.028799 0.004883 0.015335 0.021779 0.064386 0.074184 0.076493 0.086469 0.122725 0.125696 0.134563 0.137974 0.150077 0.154013 0.171757 0.174195 0.182121 0.189080 0.211884 0.213505 0.237127 0.244546 0.249420 0.261400 0.269851 0.275977 0.299930 0.306146 0.311615 0.328367 0.336016 0.340915 0.355067 0.374076 0.381558 0.384084 0.396717 0.397538 0.401557 0.429381 0.458495 0.470641 0.482282 0.532778 0.550149 0.561225 0.588869 0.603950 0.612832 0.622322 0.631716 0.662668 0.691225 0.713158 0.735556 0.753835 0.768136 0.776039 0.793890 0.830470 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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0.11284 0.26997 1.17435 0.81412 0.75217 0.54413 0.91100 0.92737 0.78700 0.03797 0.13797 0.23717 1.17436 0.81442 0.75040 0.66784 0.69480 0.97645 0.96095 0.04316 0.20259 0.19870 1.17435 0.81431 0.74910 0.69227 0.86908 0.79684 0.96926 0.17232 0.11490 0.18550 0.50684 0.21171 0.50689 0.20872 0.51357 0.23091 0.50916 0.22411 0.50997 0.24873 0.50774 0.24772 0.50978 0.24765 0.51107 0.26045 0.51209 0.23444 0.51109 0.26067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C H H H H H H H H H H 0.984311 -0.395517 -0.255809 -0.514947 -0.514299 -0.077245 -0.226652 -0.204757 0.344724 -0.321649 -0.323259 -0.483659 -0.537936 0.281451 0.284394 0.255515 0.266733 0.241300 0.244539 0.242569 0.228483 0.253472 0.228237 0.00000 -1.87816067e+00 6.38323905e-01 -9.80794751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7738 1.6225 -2.4929 5.6246 -69.0232 -82.0576 -90.2037 -6.5191 -10.7186 -0.1804 11.4050 -1.6294 -9.7756 -6.5191 -10.7186 -0.1804 -95.3718 -12.4158 -20.1526 -45.4034 37.7117 -53.6331 -22.6575 -2.7123 -12.1714 -1.0503 -3096.3346 -493.4460 -371.4184 -86.4012 -186.2693 26.6498 4.1691 -65.5356 -9.6406 -731.5281 -687.1969 -167.2681 -15.8376 -30.1051 3.7419 0 -1008.7873945 3.495E-9 9.488E-5 8.4793216,-1.2114241,-7.2678975,-4.8467998,-7.9690197,-0.1341014 C01 [X(C8H10O4S1)] -1.8781607 0.6383239 -0.9807948 @ 0.000319108 0.000028690 0.000391008 0.000017840 0.000051528 -0.000068025 0.000028750 -0.000035316 0.000014027 -0.000078558 -0.000308995 -0.000113746 -0.000054424 0.000283668 -0.000022890 -0.000314672 -0.000006587 -0.000119454 0.000058994 -0.000011694 0.000009944 0.000056040 0.000014504 0.000003956 0.000036762 -0.000015401 0.000006598 0.000001630 -0.000000947 -0.000008774 0.000040932 0.000008117 0.000001751 -0.000011935 -0.000036316 -0.000083721 -0.000077166 0.000097473 -0.000016130 0.000001455 -0.000013458 -0.000005681 -0.000005600 0.000018174 0.000016092 0.000010532 -0.000028111 -0.000008558 -0.000018591 0.000020938 0.000010634 -0.000019774 -0.000029378 -0.000013448 0.000020349 -0.000017970 0.000011482 -0.000021968 0.000022014 0.000012071 -0.000001705 -0.000026198 -0.000023726 0.000022630 0.000015014 0.000001541 -0.000010630 -0.000029749 0.000005051 192.14819999999992 AuxInfo=1/0/N:13,12,10,11,7,8,9,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:23SOOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s3;s7s9;s8s9;s2;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000145842 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.14819999999992 0 1 AuxInfo=1/0/N:13,12,10,11,7,8,9,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:23SOOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s3;s7s9;s8s9;s2;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-799.inp" -scrdir="/scratch/" chk=000145842-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 000145842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 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| 0.000363 0.000094 0.115791 0.034953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.627289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.6751255067 158 364 158 53 53 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 23 23 23 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 0 0 192.14819999999992 AuxInfo=1/0/N:13,12,10,11,7,8,9,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:23SOOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s3;s7s9;s8s9;s2;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.874965 0.000000 6.023433 6.542484 0.000000 1.622609 2.836076 6.779830 0.000000 1.622319 2.834391 6.729373 2.815210 0.000000 1.857550 2.796525 4.166541 2.859963 2.858678 0.000000 2.808976 3.558613 3.751266 3.140988 4.099733 1.402777 0.000000 2.813397 3.545524 3.673642 4.110380 3.146360 1.408904 2.475597 0.000000 4.634038 5.223161 1.393203 5.411707 5.410096 2.776621 2.445553 2.447175 0.000000 4.123506 4.745560 2.488547 4.531793 5.242341 2.416653 1.410833 2.849852 1.420737 0.000000 4.118033 4.727747 2.373260 5.241730 4.528863 2.411134 2.841210 1.403813 1.421832 2.470725 0.000000 2.784628 1.477779 8.018360 3.344661 3.318923 4.167495 4.919845 4.893742 6.692953 6.173501 6.144909 0.000000 6.910734 7.400550 1.468689 7.405115 7.816219 5.086644 4.298665 4.899471 2.454484 2.888698 3.726381 8.867572 0.000000 2.921438 3.621196 4.666010 2.686329 4.407766 2.172905 1.094562 3.458642 3.447564 2.187877 3.935390 4.806220 4.977495 0.000000 2.929052 3.599220 4.555775 4.422952 2.701043 2.179702 3.458396 1.094194 3.449136 3.943681 2.183618 4.759875 5.871656 4.347917 0.000000 4.974990 5.531926 2.782954 5.115915 6.203916 3.407101 2.166128 3.942949 2.197010 1.093124 3.467149 6.913064 2.586966 2.511356 5.036689 0.000000 4.995148 5.532320 2.551935 6.223872 5.150224 3.417609 3.934109 2.182077 2.170059 3.449162 1.093345 6.898990 4.018678 5.028436 2.542044 4.356737 0.000000 3.006207 2.143005 8.492810 2.986677 3.715550 4.541064 5.092018 5.490092 7.138770 6.427346 6.738805 1.105442 9.223698 4.746469 5.471170 7.058591 7.584659 0.000000 3.720948 2.044197 8.385459 4.309295 4.289779 4.836790 5.501065 5.472045 7.128818 6.646494 6.615142 1.103001 9.203005 5.404854 5.353674 7.340680 7.319725 1.807152 0.000000 3.004095 2.142556 8.439597 3.750485 2.952922 4.523929 5.496305 5.042345 7.112891 6.744499 6.372651 1.105404 9.412504 5.500338 4.675206 7.578149 7.021179 1.817559 1.807293 0.000000 6.896755 7.607406 2.133706 7.189514 7.827331 5.145153 4.226020 5.134160 2.779961 2.877228 4.097115 9.047043 1.106584 4.772844 6.140256 2.384473 4.515743 9.291796 9.483058 9.592479 0.000000 7.903922 8.366932 2.048828 8.465789 8.718678 6.058339 5.362175 5.709444 3.323796 3.958497 4.421265 9.841141 1.099139 6.072138 6.604366 3.681012 4.470233 10.246929 10.143938 10.354043 1.804549 0.000000 6.905006 7.159358 2.133678 7.338457 7.973937 5.145699 4.224889 5.135823 2.779856 2.877291 4.100120 8.599824 1.106570 4.776410 6.147114 2.384815 4.520522 8.930750 8.833942 9.248356 1.812453 1.804576 0.000000 C8H10O4S 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 0 0 192.14819999999992 AuxInfo=1/0/N:13,12,10,11,7,8,9,6,4,5,3,2,1/E:(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:23SOOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s3;s7s9;s8s9;s2;s3;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7309462 0.3205693 0.3098606 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= 5253 NPrTT= 26408 LenC2= 4719 LenP2D= 15585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.21D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1008.25233469310 -1007.94593088979 0.306403803303 -1008.12515172319 -0.179220833397 -1007.96779477130 0.157356951889 -1008.77731124315 -0.809516471850 -1008.75274729318 0.024563949976 -1008.76275816240 -0.010010869224 -1008.78630511009 -0.023546947693 -1008.78737422999 -0.001069119897 -1008.78739883196 -0.000024601972 -1008.78740352438 -0.000004692422 -1008.78740085926 0.000002665118 -1008.78739704959 0.000003809675 -1008.78740128746 -0.000004237873 -1008.78740129774 -0.000000010280 -1008.78740137897 -0.000000081224 -1008.78740138052 -0.000000001557 -1008.78740138069 -0.000000000166 -1008.78740138073 -0.000000000042 -1008.78740138076 -0.000000000031 -1008.78740138073 0.000000000028 -1008.78740138 21 1.004914616518e+03 -4.171345766192e+03 1.258968622786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912377. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 3.82D+02 1.15D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 2.46D+02 4.94D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 7.73D-01 1.89D-01. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 3.93D-04 3.16D-03. 54 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 8.12D-08 3.59D-05. 8 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 6.60D-12 3.61D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 1.59D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.793 2.128 116.630 -0.186 2.046 83.173 321.266 2.956 298.425 -19.106 9.548 182.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT851.400S 2017-07-21T11:35:05.000+02:00 -88.30787 -18.82016 -18.79819 -18.77667 -18.77667 -9.99805 -9.97153 -9.96585 -9.94730 -9.94490 -9.94487 -9.93888 -9.93418 -7.89880 -5.91849 -5.91714 -5.91605 -0.99731 -0.99216 -0.91184 -0.89058 -0.81508 -0.73178 -0.71530 -0.67750 -0.64133 -0.60053 -0.58755 -0.55060 -0.51055 -0.48066 -0.46314 -0.45327 -0.43590 -0.43083 -0.41322 -0.41196 -0.39854 -0.39526 -0.38899 -0.37736 -0.36630 -0.34798 -0.33608 -0.31143 -0.30591 -0.26257 -0.26193 -0.25663 -0.25549 -0.25029 -0.23235 -0.22588 -0.11357 -0.07920 -0.06856 -0.02880 0.00489 0.01533 0.02178 0.06439 0.07418 0.07649 0.08647 0.12272 0.12570 0.13456 0.13797 0.15008 0.15401 0.17175 0.17419 0.18212 0.18908 0.21189 0.21351 0.23713 0.24455 0.24942 0.26138 0.26985 0.27598 0.29993 0.30615 0.31162 0.32836 0.33601 0.34091 0.35506 0.37408 0.38156 0.38407 0.39671 0.39754 0.40153 0.42938 0.45850 0.47064 0.48230 0.53278 0.55016 0.56123 0.58887 0.60394 0.61283 0.62232 0.63172 0.66267 0.69122 0.71316 0.73556 0.75383 0.76814 0.77604 0.79389 0.83047 0.83688 0.84192 0.85457 0.86916 0.90199 0.94635 0.95759 0.96911 0.99820 1.02037 1.02196 1.02761 1.05838 1.06752 1.07469 1.09022 1.13986 1.16883 1.25781 1.31663 1.39367 1.43131 1.44283 1.62965 1.76128 5.03983 5.09430 5.13567 7.33087 22.24438 22.48953 22.49128 22.49915 22.54161 22.59515 22.67523 22.74575 41.40308 41.41674 41.47305 41.53205 191.56859 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 22 23 S O O O O C C C C C C C C H H H H H H H H H H 0.984345 -0.395526 -0.255814 -0.514964 -0.514303 -0.077286 -0.226621 -0.204749 0.344756 -0.321680 -0.323285 -0.483667 -0.537920 0.281450 0.284408 0.255521 0.266740 0.241303 0.244543 0.242568 0.228481 0.253469 0.228231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O C C C C C C C C 0.984345 -0.395526 -0.255814 -0.514964 -0.514303 -0.077286 0.054829 0.079659 0.344756 -0.066160 -0.056546 0.244748 0.172261 0.00000 -1.90454290e+00 -5.78784226e-01 9.66638127e-01 1.93793058e+02 2.12839133e+00 1.16630133e+02 -1.85868293e-01 2.04600923e+00 8.31727379e+01 -0.0020 -0.0017 -0.0010 3.8753 5.2123 6.5818 22.9127 46.3520 56.1939 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 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|A|A|A|A|A|A 22.8843 46.3228 56.1822 101.3178 115.0364 126.0385 151.7191 205.2171 210.4619 235.9198 238.7276 272.2844 326.6207 359.7948 363.3799 418.1555 440.7428 481.5285 498.5712 535.2013 596.9223 617.4352 717.3916 763.2059 818.0878 828.7580 841.2533 924.0844 953.8705 956.0171 973.6860 979.5516 986.0756 1054.2414 1108.3236 1110.1578 1112.1593 1112.7584 1156.3769 1175.5695 1238.3086 1291.1335 1387.5420 1406.8551 1416.2512 1435.8196 1440.3129 1468.4847 1470.4029 1474.9610 1476.2528 1586.1938 1601.0907 2969.3130 2972.7478 3062.0485 3078.4735 3102.0510 3135.5952 3157.1818 3161.1047 3177.9725 3182.2468 3.2255 4.5530 4.4641 3.8274 2.9935 1.3473 4.4516 3.6533 2.8782 7.0859 1.5319 5.5523 6.4451 7.8595 7.6122 2.9716 5.6506 5.4667 5.1744 3.8848 6.9677 7.0964 3.4238 5.8221 1.2816 13.4702 1.6218 9.0038 4.4027 1.7203 1.3674 8.6608 4.2997 2.5537 1.3429 1.2620 1.2769 1.2833 1.3188 1.1862 3.7214 1.2618 5.4835 1.1214 4.3320 1.1927 1.0488 1.2469 1.0678 1.0690 1.6217 6.9547 6.6213 1.0327 1.0281 1.1045 1.1059 1.1026 1.1000 1.0892 1.0893 1.0954 1.0973 0.0010 0.0058 0.0083 0.0231 0.0233 0.0126 0.0604 0.0906 0.0751 0.2324 0.0514 0.2425 0.4051 0.5995 0.5922 0.3061 0.6467 0.7468 0.7578 0.6556 1.4628 1.5939 1.0382 1.9981 0.5054 5.4511 0.6763 4.5300 2.3602 0.9264 0.7638 4.8963 2.4632 1.6723 0.9719 0.9164 0.9305 0.9363 1.0391 0.9659 3.3621 1.2393 6.2201 1.3077 5.1194 1.4487 1.2819 1.5843 1.3602 1.3702 2.0823 10.3097 10.0006 5.3646 5.3531 6.1018 6.1750 6.2512 6.3723 6.3967 6.4133 6.5184 6.5472 4.5185 2.3087 0.6807 0.4888 2.3182 0.6571 17.0983 9.8487 2.1383 1.1524 1.4588 9.6942 1.1581 3.7624 5.8703 0.1139 27.7981 18.8954 103.8998 121.5843 26.3209 1.0477 0.2138 11.4421 12.7884 110.8768 55.3335 85.1275 63.1642 17.2068 0.9372 45.0056 5.3445 40.2176 17.3384 1.6556 3.5151 5.2161 6.3567 72.1884 222.8381 2.8751 10.2300 0.6665 6.1556 18.7482 15.2974 100.5305 21.9660 24.4594 16.1336 52.8613 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