Gaussian 09 GINC-KIMIK2132 CBGUSER 000078441 EM64L-G09RevD.01 11-Jun-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 188.16279999999995 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24120.inp" -scrdir="/scratch/" chk=000078441.chk nprocshared=8 mem=31GB #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 000078441 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 7 8 6 14 9 10 15 16 17 18 19 20 11 21 12 22 13 23 13 24 25 1.4509 1.4535 1.7239 1.7213 1.4833 1.4822 1.4389 1.0284 1.3893 1.3895 1.0933 1.0945 1.0935 1.0929 1.092 1.0948 1.3949 1.0865 1.3948 1.0864 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 2 2 2 3 3 4 1 1 7 1 1 6 5 5 9 4 4 4 15 15 16 4 4 4 18 18 19 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 7 8 8 6 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 118.9602 108.9913 110.4704 107.7722 106.7756 102.6114 117.8066 119.2652 112.5235 119.7132 115.9015 114.4399 119.6132 119.5932 120.7936 110.7151 109.7015 110.7041 107.2972 109.3982 108.9451 111.1598 111.0599 109.2929 109.3883 107.0925 108.736 119.6086 120.9386 119.4528 119.5951 121.2166 119.182 119.9975 120.0028 119.9997 120.0024 120.0081 119.9892 120.0028 120.0059 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 8 8 8 1 1 1 7 7 7 1 1 14 14 5 5 10 10 5 5 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 8 7 8 7 8 6 14 6 14 6 14 15 16 17 15 16 17 18 19 20 18 19 20 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -177.1228 -34.7533 52.4824 -165.1481 -59.9935 82.376 34.9751 178.7503 165.6935 -50.5313 -81.0948 62.6804 -41.4363 -159.6694 80.066 173.7769 55.5438 -64.7208 35.4309 -86.6079 153.427 179.652 57.6132 -62.3519 111.5623 -68.4721 -32.7115 147.2541 179.9809 0.0024 0.0157 -179.9628 -179.9726 -0.8905 -0.0074 179.0747 -0.0168 179.9944 179.962 -0.0267 0.0003 179.7913 -179.1006 0.6904 0.0098 -179.9412 179.9985 0.0475 -0.0015 179.9495 -179.7925 0.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5342 LenP2D= 17947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.94D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.00549 0.00582 0.00747 0.00861 0.01113 0.01680 0.02016 0.02156 0.02158 0.02161 0.02164 0.02192 0.02207 0.02227 0.02325 0.06895 0.06956 0.07639 0.07707 0.08090 0.08384 0.10467 0.10909 0.12548 0.15747 0.15945 0.15998 0.15999 0.16000 0.16001 0.16019 0.16026 0.16036 0.16120 0.16327 0.16571 0.19083 0.19770 0.20559 0.21934 0.22005 0.22421 0.23616 0.24487 0.28640 0.33977 0.34278 0.34298 0.34416 0.34443 0.34478 0.34546 0.34912 0.35238 0.35269 0.35271 0.35323 0.36018 0.41685 0.42408 0.43047 0.43517 0.46476 0.46515 0.47982 0.50051 0.60529 0.94620 RFO step: Lambda=-7.02175869D-07. 1 2 3 0.00262368 0.00000679 0.00000000 0.00000777 0.00000677 0.00000677 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A39 A40 A41 A42 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.05403 3.05533 3.59130 3.71861 2.79036 2.79450 2.67916 1.95850 2.69539 2.69380 2.08465 2.08991 2.10227 2.08298 2.09805 2.09103 2.66462 2.07470 2.66147 2.06745 2.67491 2.07042 2.67870 2.07014 2.06958 2.15812 1.82245 1.83996 1.83268 1.77482 2.05403 1.95509 1.97828 2.03945 2.07458 1.81022 2.01122 2.11715 2.07704 2.08756 1.90447 1.87223 1.98986 1.87937 1.92456 1.88954 1.90126 1.98919 1.86853 1.91716 1.88453 1.89998 2.09595 2.08956 2.09741 2.08831 2.07599 2.11886 2.09807 2.08924 2.09579 2.10692 2.08356 2.09253 2.08878 2.09661 2.09778 -3.09933 -0.74578 0.89055 -3.03908 -1.06737 1.28617 1.06372 -2.95982 -2.94885 -0.68920 -0.95874 1.30091 -0.70314 -2.73441 1.45697 -3.02701 1.22491 -0.86689 0.66631 -1.48125 2.70001 2.97973 0.83217 -1.26976 2.09702 -1.10211 -0.06713 3.01692 3.05297 -0.06381 -0.03073 3.13567 -3.08642 0.04821 -0.00138 3.13325 0.04196 -3.11295 -3.12455 0.00372 0.02244 -3.13926 -3.11201 0.00947 -0.02096 3.12739 3.13400 -0.00083 -0.01145 3.12337 -3.13283 0.00199 -0.00013 0.00003 -0.00036 0.00002 0.00003 0.00005 0.00009 0.00002 -0.00007 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00006 -0.00003 -0.00005 0.00015 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00005 0.00001 0.00004 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00058 -0.00445 0.00111 0.00032 0.00051 0.00054 0.00029 -0.00008 0.00009 0.00003 -0.00003 -0.00012 -0.00001 -0.00007 -0.00011 0.00015 0.00005 0.00002 -0.00001 -0.00004 0.00006 0.00011 0.00006 0.00003 0.00039 -0.00045 -0.00026 0.00010 -0.00046 0.00084 0.00157 0.00110 -0.00004 -0.00048 -0.00072 -0.00057 -0.00012 0.00001 0.00009 -0.00038 -0.00031 -0.00052 0.00031 0.00031 0.00063 -0.00041 -0.00039 -0.00041 0.00017 0.00060 0.00049 -0.00007 0.00017 -0.00011 -0.00008 -0.00003 0.00011 0.00007 -0.00019 0.00012 0.00007 -0.00015 0.00008 -0.00008 0.00001 0.00008 -0.00280 -0.00016 -0.00306 -0.00042 -0.00299 -0.00035 0.00121 -0.00073 0.00129 -0.00065 0.00150 -0.00045 0.00310 0.00310 0.00284 -0.00023 -0.00024 -0.00050 -0.00017 0.00019 0.00010 0.00340 0.00376 0.00367 0.00043 -0.00005 0.00265 0.00217 -0.00038 -0.00011 0.00011 0.00038 0.00001 0.00042 -0.00047 -0.00006 0.00047 0.00008 0.00021 -0.00019 0.00026 0.00027 -0.00016 -0.00015 -0.00069 -0.00056 -0.00029 -0.00017 0.00032 0.00019 0.00031 0.00019 0.00014 0.00026 -0.00125 0.00060 -0.00001 -0.00008 -0.00017 -0.00005 -0.00004 -0.00002 -0.00004 -0.00007 -0.00005 -0.00006 -0.00002 -0.00003 0.00000 -0.00004 -0.00004 0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00023 0.00012 -0.00041 -0.00008 -0.00021 0.00044 0.00070 0.00073 0.00052 -0.00037 -0.00040 -0.00033 0.00019 -0.00019 0.00001 0.00027 0.00019 0.00003 -0.00013 -0.00017 -0.00020 0.00028 -0.00010 0.00017 0.00002 -0.00010 -0.00027 0.00001 -0.00004 0.00003 0.00003 -0.00013 0.00010 -0.00004 0.00007 -0.00001 -0.00006 0.00011 -0.00006 0.00008 0.00002 -0.00010 -0.00149 0.00073 -0.00178 0.00044 -0.00168 0.00053 0.00241 0.00131 0.00235 0.00125 0.00231 0.00121 0.00155 0.00147 0.00157 -0.00085 -0.00093 -0.00083 -0.00100 -0.00116 -0.00088 0.00142 0.00126 0.00154 -0.00162 -0.00148 -0.00037 -0.00022 0.00023 -0.00012 0.00010 -0.00025 0.00036 -0.00023 0.00051 -0.00009 -0.00086 -0.00004 -0.00051 0.00031 -0.00035 -0.00051 0.00026 0.00010 0.00102 0.00072 0.00019 -0.00010 -0.00041 -0.00011 -0.00025 0.00004 0.00008 -0.00033 -0.00570 0.00170 0.00031 0.00043 0.00037 0.00023 -0.00012 0.00006 -0.00001 -0.00010 -0.00017 -0.00007 -0.00009 -0.00014 0.00015 0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00008 0.00003 0.00001 0.00062 -0.00033 -0.00067 0.00002 -0.00067 0.00128 0.00227 0.00183 0.00048 -0.00088 -0.00116 -0.00094 0.00006 -0.00017 0.00009 -0.00011 -0.00012 -0.00049 0.00018 0.00014 0.00043 -0.00013 -0.00050 -0.00024 0.00019 0.00050 0.00022 -0.00006 0.00013 -0.00007 -0.00005 -0.00016 0.00021 0.00002 -0.00012 0.00011 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00429 0.00057 -0.00484 0.00002 -0.00467 0.00019 0.00362 0.00059 0.00363 0.00060 0.00380 0.00077 0.00465 0.00456 0.00440 -0.00108 -0.00117 -0.00133 -0.00117 -0.00098 -0.00078 0.00483 0.00502 0.00521 -0.00119 -0.00152 0.00228 0.00194 -0.00014 -0.00022 0.00021 0.00013 0.00037 0.00019 0.00003 -0.00015 -0.00039 0.00004 -0.00031 0.00012 -0.00009 -0.00023 0.00009 -0.00005 0.00033 0.00016 -0.00010 -0.00027 -0.00009 0.00008 0.00006 0.00023 3.05412 3.05500 3.58560 3.72031 2.79066 2.79493 2.67953 1.95873 2.69527 2.69386 2.08464 2.08981 2.10210 2.08290 2.09796 2.09089 2.66476 2.07471 2.66145 2.06747 2.67484 2.07045 2.67878 2.07017 2.06959 2.15874 1.82212 1.83929 1.83270 1.77415 2.05531 1.95737 1.98011 2.03993 2.07370 1.80906 2.01027 2.11722 2.07687 2.08765 1.90436 1.87211 1.98937 1.87955 1.92470 1.88997 1.90113 1.98870 1.86828 1.91736 1.88502 1.90020 2.09589 2.08969 2.09734 2.08826 2.07583 2.11907 2.09810 2.08912 2.09590 2.10693 2.08352 2.09255 2.08877 2.09664 2.09776 -3.10362 -0.74522 0.88571 -3.03907 -1.07205 1.28636 1.06733 -2.95923 -2.94522 -0.68860 -0.95494 1.30168 -0.69848 -2.72985 1.46138 -3.02809 1.22374 -0.86822 0.66515 -1.48223 2.69922 2.98456 0.83719 -1.26455 2.09584 -1.10364 -0.06485 3.01886 3.05283 -0.06403 -0.03053 3.13580 -3.08605 0.04840 -0.00134 3.13310 0.04157 -3.11291 -3.12486 0.00384 0.02235 -3.13950 -3.11192 0.00942 -0.02063 3.12755 3.13390 -0.00110 -0.01154 3.12346 -3.13278 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000044 0.008839 0.002624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324415e-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 R22 R23 R24 R25 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 7 8 6 14 9 10 15 16 17 18 19 20 11 21 12 22 13 23 13 24 25 1.6161 1.6168 1.9004 1.9678 1.4766 1.4788 1.4177 1.0364 1.4263 1.4255 1.1031 1.1059 1.1125 1.1023 1.1102 1.1065 1.4101 1.0979 1.4084 1.094 1.4155 1.0956 1.4175 1.0955 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0|-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 A39 A40 A41 A42 2 2 2 3 3 4 1 1 7 1 1 6 5 5 9 4 4 4 15 15 16 4 4 4 18 18 19 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 7 8 8 6 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 123.6512 104.4188 105.4218 105.0046 101.6897 117.6874 112.0186 113.3471 116.8519 118.8647 103.7182 115.2341 121.304 119.0058 119.6086 109.1179 107.271 114.0104 107.6798 110.2693 108.2629 108.9341 113.9723 107.0587 109.8453 107.9755 108.8609 120.089 119.7229 120.1728 119.6511 118.9457 121.4019 120.2108 119.7048 120.08 120.7177 119.379 119.8933 119.6783 120.1267 120.1938 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 8 8 8 1 1 1 7 7 7 1 1 14 14 5 5 10 10 5 5 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 8 7 8 7 8 6 14 6 14 6 14 15 16 17 15 16 17 18 19 20 18 19 20 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -177.5786 -42.7302 51.0249 -174.1267 -61.1561 73.6924 60.9465 -169.5852 -168.9567 -39.4883 -54.9317 74.5366 -40.2868 -156.67 83.4784 -173.4347 70.1822 -49.6694 38.177 -84.8693 154.699 170.7262 47.6799 -72.7518 120.1507 -63.1464 -3.846 172.8569 174.9226 -3.6558 -1.7608 179.6608 -176.8387 2.7622 -0.0788 179.5221 2.4043 -178.3589 -179.0238 0.2131 1.2855 -179.8666 -178.3053 0.5426 -1.201 179.1865 179.565 -0.0475 -0.6562 178.9561 -179.4982 -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|-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 0 0 188.16279999999995 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450858 0.000000 1.453504 2.501972 0.000000 1.723855 2.589303 2.571762 0.000000 1.721285 2.610472 2.553371 2.688907 0.000000 2.736476 3.046326 3.874778 3.411993 1.438856 0.000000 2.749050 3.941915 3.098652 1.483256 3.183027 4.041538 0.000000 2.768875 3.028006 3.925774 1.482188 3.448699 3.583198 2.466014 0.000000 3.727310 4.163363 4.880033 3.829196 2.444619 1.389328 4.145162 3.687909 0.000000 3.352428 3.068634 4.489275 4.320810 2.444494 1.389471 5.219501 4.338400 2.416074 0.000000 4.914123 5.058918 6.157718 4.980877 3.721667 2.406417 5.391176 4.515312 1.394869 2.789894 0.000000 4.636151 4.204213 5.852813 5.367991 3.721439 2.406316 6.254976 5.060539 2.789646 1.394799 2.416008 0.000000 5.286686 5.075823 6.567926 5.646696 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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 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|24 H 1S|2S|25 H 1S|2S 0.74092 1.22756 0.97510 1.00695 1.15684 0.35468 1.79900 1.79893 1.79948 0.20816 0.20887 0.20784 0.73774 0.73111 0.74420 0.34981 0.42861 0.29609 1.13257 0.85898 0.96372 1.01746 1.21165 1.15023 1.03798 0.43342 0.40245 0.32673 1.13257 0.85900 0.96250 1.01602 1.06581 1.17071 1.16229 0.34185 0.41384 0.41016 1.15934 0.83097 0.81752 0.77958 1.15750 0.88707 0.98916 0.39072 0.13938 0.19333 1.15924 0.83097 0.81238 0.86386 0.91781 1.20919 0.96599 0.15971 0.52665 0.26418 1.17436 0.81405 0.76278 0.31240 0.80694 0.93935 0.84442 -0.03467 -0.20213 0.12197 1.17425 0.81438 0.73451 0.68769 0.93964 0.88426 0.86975 0.18114 0.16581 0.15568 1.17424 0.81436 0.73363 0.69748 0.91319 0.91804 0.86375 0.16665 0.18132 0.13501 1.17433 0.81405 0.75236 0.51443 0.91745 0.90765 0.82124 0.12969 0.11945 0.25279 1.17435 0.81403 0.75820 0.51677 0.89868 0.93400 0.80313 0.06324 0.17930 0.17816 1.17438 0.81413 0.75742 0.50149 0.89692 0.93252 0.79614 0.02778 0.13825 0.17562 1.17439 0.81413 0.75794 0.51018 0.90386 0.92391 0.79598 0.05086 0.06166 0.22166 1.17438 0.81415 0.75623 0.51480 0.91959 0.90749 0.79964 0.16467 -0.00426 0.19795 0.48493 0.18362 0.51105 0.21281 0.51146 0.23476 0.51881 0.27660 0.50981 0.21372 0.51913 0.24567 0.51310 0.24557 0.51967 0.24599 0.51380 0.21497 0.52001 0.24406 0.51934 0.24124 0.51970 0.24239 -2.7414 -5.4860 0.8267 6.1883 -87.7171 -82.7909 -85.4334 -11.8756 3.3019 -1.8879 -2.4033 2.5229 -0.1196 -11.8756 3.3019 -1.8879 -102.5061 -14.8919 5.9859 -28.9657 -34.4072 -14.3946 -11.3383 -12.5173 -0.9132 2.2065 -2379.7486 -759.2019 -395.2531 -78.3597 39.9723 -37.8579 -2.8261 -6.5868 6.6356 -502.8793 -484.1055 -207.5489 -29.5340 -9.9243 -22.7872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616125 0.000000 1.616809 2.849878 0.000000 1.900434 2.784435 2.795838 0.000000 1.967803 2.859282 2.788468 3.310463 0.000000 2.928450 3.404202 4.097114 3.804010 1.417748 0.000000 2.809998 4.094445 3.142505 1.476593 3.735572 4.279873 0.000000 2.833008 3.084967 4.115818 1.478785 3.887999 3.859657 2.517877 0.000000 4.028574 4.727143 5.048274 4.485096 2.479078 1.426339 4.573898 4.445918 0.000000 3.455442 3.234016 4.842212 4.349792 2.449899 1.425496 5.174364 4.049332 2.464878 0.000000 5.211996 5.648690 6.376876 5.502874 3.759842 2.457502 5.661579 5.129168 1.410054 2.837878 0.000000 4.769973 4.466019 6.205798 5.367130 3.736389 2.449905 6.129387 4.757414 2.827012 1.408387 2.449470 0.000000 5.518876 5.544090 6.872938 5.882746 4.253900 2.837885 6.352467 5.262271 2.449598 2.456100 1.415500 1.417506 0.000000 2.431798 3.676085 2.741804 3.539934 1.036392 2.082531 3.551117 4.337242 2.616820 3.355464 4.014742 4.525065 4.794805 0.000000 2.809488 4.283270 2.547288 2.112873 3.720823 4.572406 1.103147 3.440716 4.931832 5.587403 6.167482 6.680628 6.942177 3.337220 0.000000 3.738136 4.851285 3.988643 2.091189 4.824655 5.295665 1.105932 2.833078 5.521657 6.101731 6.501155 6.969909 7.159701 4.654047 1.783548 0.000000 3.272437 4.576247 3.779249 2.180535 3.608548 3.886171 1.112473 2.789875 3.852333 4.909650 4.865577 5.710181 5.703273 3.325946 1.817919 1.797718 0.000000 2.824415 2.471022 4.266557 2.111778 3.932855 3.847701 3.435223 1.102264 4.685056 3.670990 5.283727 4.381367 5.147815 4.602080 4.211643 3.825510 3.762068 0.000000 3.309917 3.692523 4.655201 2.180264 3.794828 3.429956 2.776432 1.110239 3.715649 3.693294 4.233345 4.177702 4.437078 4.196365 3.769333 3.179655 2.586059 1.810668 0.000000 3.746561 3.945119 4.837086 2.090750 4.955769 4.946180 2.851437 1.106527 5.429220 5.109313 6.031510 5.710945 6.153980 5.330507 3.829778 2.722783 3.232919 1.786674 1.803141 0.000000 4.237560 5.247454 4.968133 4.580907 2.720431 2.189204 4.324339 4.785045 1.097884 3.458873 2.179394 3.924878 3.445259 2.418032 4.547818 5.262493 3.492664 5.221499 4.079914 5.699721 0.000000 3.212066 2.546833 4.580224 4.343415 2.658040 2.176827 5.387840 4.120669 3.450049 1.094048 3.931624 2.187732 3.454775 3.680370 5.728749 6.294285 5.344204 3.510813 4.049434 5.156942 4.354073 0.000000 6.114299 6.673172 7.186377 6.249340 4.645730 3.448943 6.203373 5.876744 2.172491 3.933447 1.095622 3.443958 2.181428 4.721962 6.711624 6.973189 5.281114 6.155195 4.895794 6.691375 2.504779 5.027106 0.000000 5.438829 4.828687 6.918354 6.038806 4.614237 3.440787 6.950769 5.294712 3.922481 2.167349 3.442229 1.095470 2.181100 5.482683 7.536289 7.738156 6.616766 4.735112 4.811988 6.173969 5.020344 2.515950 4.349790 0.000000 6.574452 6.514626 7.956575 6.835512 5.348769 3.933044 7.294755 6.081199 3.441565 3.446402 2.181560 2.184086 1.095175 5.873464 7.941872 8.036871 6.603523 5.946100 5.205454 6.885599 4.349576 4.360001 2.514319 2.514267 0.000000 1.1675497 0.4379166 0.4184053 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5295 LenP2D= 17545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.68D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.445101692956 -968.346683706134 0.098417986822 -968.780255397972 -0.433571691838 -968.888946016016 -0.108690618045 -968.991142223759 -0.102196207743 -968.993294925849 -0.002152702090 -968.994571212194 -0.001276286345 -968.994765641681 -0.000194429487 -968.994777588266 -0.000011946584 -968.994779732764 -0.000002144498 -968.994843619573 -0.000063886809 -968.994843900480 -0.000000280907 -968.994843800356 0.000000100124 -968.994843970167 -0.000000169811 -968.994843970918 -0.000000000750 -968.994843971345 -0.000000000427 -968.994843971396 -0.000000000052 -968.994843971401 -0.000000000005 -968.994843971394 0.000000000008 -968.994843971 19 9.668001909212e+02 -4.222733329934e+03 1.314135699414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 4160749568 MDV= 4073483763 LenX= 4073483763 LenY= 4073457078 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07853223e+00 -2.15836767e+00 3.25247263e-01 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 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.028156392 -0.102739941 0.035737535 -0.063845987 0.074424146 -0.133681159 0.122126256 0.059504283 0.091179326 0.019816431 -0.047055830 -0.021790186 -0.046079531 -0.004281402 0.027905108 0.025915698 0.008313573 0.010418563 0.000483773 0.015829221 -0.004355349 0.003772394 0.009218867 0.001658893 -0.004056044 -0.016242463 0.004165292 -0.003909588 0.018625168 -0.007585741 -0.004442602 -0.009952654 0.003816553 -0.003853642 0.006174539 -0.004726310 -0.013365768 -0.002860351 -0.005732292 0.005763591 0.005176043 -0.002347507 0.003751422 0.004604612 0.003602627 0.001907972 -0.002740190 -0.004729356 -0.008300832 -0.008354515 0.007642522 -0.002156193 0.005930551 -0.002240152 -0.010119068 -0.006122440 0.001731920 0.006027593 -0.003368183 -0.001137885 0.005009862 -0.004582220 0.003291756 0.004758229 0.003101142 0.000943263 -0.002422517 -0.005953815 0.001086408 -0.002736200 0.004815963 -0.002640969 -0.005888857 -0.001464104 -0.002212861 0.133681159 0.031841793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.062806604798 -969.062833874102 -0.000027269304 -969.062792596808 0.000041277294 -969.062839488909 -0.000046892101 -969.062841485613 -0.000001996703 -969.062871753455 -0.000030267842 -969.062872018787 -0.000000265332 -969.062871662256 0.000000356532 -969.062872169788 -0.000000507533 -969.062872193115 -0.000000023326 -969.062872194376 -0.000000001262 -969.062872195006 -0.000000000630 -969.062872195036 -0.000000000030 -969.062872195048 -0.000000000012 -969.062872195050 -0.000000000002 -969.062872195 15 9.652272261935e+02 -4.126398761472e+03 1.267486274255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 4160749568 MDV= 4073483763 LenX= 4073483763 LenY= 4073457078 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 V V V V -88.302110 -18.777152 -18.775491 -14.055016 -14.044122 -9.965039 -9.945122 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|24 H 1S|2S|25 H 1S|2S 0.74114 1.22721 0.97937 1.00438 1.17045 0.54395 1.79578 1.79694 1.79536 0.20973 0.20986 0.20887 0.67789 0.68975 0.68320 0.43224 0.45648 0.31296 1.13286 0.85889 0.98101 1.02023 1.20389 1.06582 0.99296 0.48598 0.41412 0.37387 1.13287 0.85888 0.98148 1.01917 1.02701 1.21221 1.02020 0.39108 0.49571 0.39926 1.15978 0.83051 0.85839 0.82164 1.08219 0.89333 0.91320 0.37458 0.18490 0.14223 1.15974 0.83044 0.85757 0.91486 0.87272 1.15247 0.90040 0.18425 0.46695 0.21238 1.17441 0.81411 0.76585 0.34659 0.81198 0.87989 0.87625 0.00149 -0.06441 0.02345 1.17426 0.81440 0.73488 0.69412 0.94351 0.85066 0.89305 0.20317 0.12738 0.16980 1.17426 0.81440 0.73529 0.69562 0.89903 0.96065 0.82704 0.16491 0.21146 0.11094 1.17439 0.81410 0.75152 0.54161 0.89594 0.84834 0.86790 0.11967 0.15299 0.22093 1.17439 0.81408 0.75687 0.54177 0.88267 0.87806 0.84922 0.10298 0.19338 0.13175 1.17443 0.81416 0.75765 0.51639 0.88169 0.87077 0.84986 0.06191 0.17240 0.09681 1.17443 0.81416 0.75730 0.52353 0.87918 0.85869 0.86356 0.04524 0.10216 0.18974 1.17442 0.81419 0.75633 0.53213 0.89920 0.85282 0.84750 0.17083 0.08257 0.11251 0.49304 0.21795 0.50519 0.22034 0.50536 0.23933 0.50897 0.27851 0.50438 0.21641 0.50906 0.26856 0.50573 0.24613 0.51405 0.25903 0.50767 0.19801 0.51517 0.25329 0.51497 0.24998 0.51507 0.25063 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 24 25 S O O N N C C C C C C C C H H H H H H H H H H H H 1.064433 -0.529633 -0.537879 -0.260733 -0.551789 0.370388 -0.605247 -0.593620 -0.387383 -0.325183 -0.196063 -0.207990 -0.242494 0.289010 0.274471 0.255316 0.212525 0.279213 0.222383 0.248140 0.226921 0.294325 0.231536 0.235053 0.234301 0.00000 -1.31338764e+00 -2.40209109e+00 -1.67659440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3383 -6.1055 -0.4261 6.9716 -89.8583 -86.2075 -82.4863 -10.4692 -0.1076 -3.8207 -3.6743 -0.0235 3.6977 -10.4692 -0.1076 -3.8207 -117.1555 -17.3361 -21.7232 -23.2413 -43.2261 -30.4198 -25.3258 -13.3600 -7.9830 7.3331 -2624.7604 -737.5574 -563.6220 -75.3972 8.0611 -71.2917 -9.9224 -16.2136 -15.5464 -526.2986 -549.1591 -221.0493 -36.7614 -12.6880 -39.0678 0 -969.0628722 3.767E-9 8.574E-5 -2.7317423,-0.0174372,2.7491795,-7.7836132,-0.0799902,-2.8406258 C01 [X(C8H12N2O2S1)] -1.3133876 -2.4020911 -0.1676594 @ 0.000121510 -0.000272916 -0.000303164 -0.000007951 -0.000089926 0.000096193 0.000002272 -0.000042729 0.000048925 -0.000168532 0.000367671 0.000214277 0.000024483 0.000203282 0.000008841 -0.000104830 -0.000170587 0.000016127 0.000051373 -0.000077639 0.000022372 -0.000020747 -0.000018238 -0.000124718 0.000079561 0.000062933 -0.000000056 -0.000037696 0.000031256 -0.000048942 -0.000043740 -0.000020531 -0.000062109 0.000015230 -0.000001140 -0.000007687 0.000019420 -0.000017292 0.000048829 0.000005170 0.000004236 0.000020862 -0.000006808 0.000016739 -0.000006122 0.000005068 0.000013291 0.000006645 0.000022603 0.000032050 -0.000014510 0.000009518 -0.000004454 0.000024193 0.000022343 0.000010346 0.000012556 -0.000001104 -0.000004802 0.000034367 -0.000005756 -0.000001230 -0.000003320 0.000016226 -0.000013914 0.000018272 0.000007141 0.000001322 0.000005664 -0.000006776 -0.000004554 -0.000000245 0.000002020 -0.000003175 -0.000007252 188.16279999999995 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000078441 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28177.inp" -scrdir="/scratch/" chk=000078441-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 000078441 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000387 0.000098 0.086894 0.034559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.678958e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 924.6224434492 162 372 162 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 25 25 25 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 0 0 188.16279999999995 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616124 0.000000 1.616809 2.849877 0.000000 1.900435 2.784435 2.795838 0.000000 1.967803 2.859281 2.788468 3.310463 0.000000 2.928450 3.404201 4.097114 3.804010 1.417749 0.000000 2.809997 4.094444 3.142504 1.476592 3.735572 4.279873 0.000000 2.833008 3.084967 4.115817 1.478785 3.887999 3.859657 2.517876 0.000000 4.028573 4.727143 5.048273 4.485096 2.479079 1.426339 4.573898 4.445918 0.000000 3.455441 3.234015 4.842212 4.349792 2.449900 1.425496 5.174364 4.049332 2.464878 0.000000 5.211996 5.648690 6.376875 5.502874 3.759842 2.457503 5.661580 5.129169 1.410054 2.837879 0.000000 4.769973 4.466020 6.205798 5.367130 3.736390 2.449905 6.129387 4.757415 2.827012 1.408388 2.449470 0.000000 5.518875 5.544089 6.872937 5.882745 4.253900 2.837884 6.352467 5.262271 2.449598 2.456100 1.415501 1.417505 0.000000 2.431798 3.676084 2.741804 3.539934 1.036392 2.082531 3.551118 4.337242 2.616819 3.355463 4.014741 4.525065 4.794804 0.000000 2.809488 4.283270 2.547287 2.112873 3.720822 4.572405 1.103147 3.440716 4.931831 5.587403 6.167482 6.680628 6.942176 3.337220 0.000000 3.738136 4.851284 3.988642 2.091188 4.824655 5.295664 1.105932 2.833077 5.521656 6.101731 6.501155 6.969909 7.159700 4.654047 1.783548 0.000000 3.272437 4.576247 3.779249 2.180535 3.608549 3.886171 1.112474 2.789875 3.852333 4.909650 4.865577 5.710181 5.703273 3.325947 1.817918 1.797718 0.000000 2.824414 2.471021 4.266556 2.111778 3.932855 3.847700 3.435223 1.102264 4.685056 3.670990 5.283727 4.381367 5.147815 4.602080 4.211643 3.825509 3.762068 0.000000 3.309917 3.692523 4.655201 2.180263 3.794829 3.429955 2.776432 1.110239 3.715649 3.693294 4.233345 4.177702 4.437077 4.196365 3.769332 3.179655 2.586060 1.810668 0.000000 3.746560 3.945119 4.837085 2.090750 4.955769 4.946179 2.851437 1.106527 5.429220 5.109312 6.031510 5.710946 6.153979 5.330507 3.829778 2.722782 3.232919 1.786674 1.803140 0.000000 4.237559 5.247453 4.968133 4.580907 2.720432 2.189205 4.324339 4.785044 1.097884 3.458874 2.179394 3.924878 3.445259 2.418032 4.547817 5.262493 3.492664 5.221499 4.079913 5.699721 0.000000 3.212066 2.546833 4.580223 4.343415 2.658040 2.176827 5.387840 4.120669 3.450049 1.094048 3.931625 2.187733 3.454775 3.680369 5.728749 6.294284 5.344204 3.510813 4.049434 5.156942 4.354074 0.000000 6.114298 6.673172 7.186376 6.249339 4.645730 3.448943 6.203373 5.876743 2.172491 3.933448 1.095621 3.443958 2.181428 4.721962 6.711623 6.973188 5.281114 6.155195 4.895794 6.691374 2.504779 5.027107 0.000000 5.438829 4.828688 6.918354 6.038806 4.614237 3.440787 6.950769 5.294713 3.922481 2.167349 3.442230 1.095470 2.181100 5.482683 7.536288 7.738156 6.616766 4.735112 4.811988 6.173969 5.020344 2.515951 4.349790 0.000000 6.574452 6.514627 7.956574 6.835512 5.348770 3.933044 7.294755 6.081199 3.441565 3.446403 2.181560 2.184086 1.095175 5.873464 7.941872 8.036871 6.603522 5.946100 5.205453 6.885598 4.349576 4.360002 2.514319 2.514267 0.000000 C8H12N2O2S 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 0 0 188.16279999999995 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s6;s6;s9;s10;s11s12;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1675498 0.4379166 0.4184053 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= 5671 NPrTT= 28274 LenC2= 5295 LenP2D= 17545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.68D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.464661426790 -968.603953598238 -0.139292171448 -966.984156468318 1.619797129920 -968.727701110233 -1.743544641915 -968.769188071935 -0.041486961702 -968.931154840703 -0.161966768768 -968.953987005694 -0.022832164992 -969.014735889626 -0.060748883931 -969.060571996569 -0.045836106943 -969.061420385200 -0.000848388631 -969.062815599847 -0.001395214647 -969.062907695618 -0.000092095771 -969.062909725066 -0.000002029448 -969.062854000595 0.000055724471 -969.062853883174 0.000000117422 -969.062854153081 -0.000000269908 -969.062854521244 -0.000000368163 -969.062854602678 -0.000000081434 -969.062854607416 -0.000000004738 -969.062854608772 -0.000000001356 -969.062854608933 -0.000000000161 -969.062854608932 0.000000000001 -969.062854608946 -0.000000000014 -969.062854609 23 9.652273483855e+02 -4.126399021199e+03 1.267486374755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 1.05D+03 2.67D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 2.87D+02 2.99D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 1.56D+00 1.49D-01. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 8.41D-04 3.47D-03. 50 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 1.33D-07 3.28D-05. 7 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 1.21D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 1.51D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.654 -1.809 121.441 -7.389 -7.842 118.547 488.212 -3.479 279.143 -20.251 -21.715 287.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1098.600S 2017-06-13T10:35:37.000+02:00 -88.30210 -18.77714 -18.77549 -14.05501 -14.04412 -9.96504 -9.94512 -9.93947 -9.92822 -9.92600 -9.92264 -9.92227 -9.91808 -7.89243 -5.91261 -5.91082 -5.90932 -0.98543 -0.89468 -0.85621 -0.85496 -0.77826 -0.69350 -0.67874 -0.67287 -0.63895 -0.57056 -0.56933 -0.54637 -0.49349 -0.48175 -0.45205 -0.44900 -0.43716 -0.42506 -0.41134 -0.40329 -0.39501 -0.39049 -0.37757 -0.37375 -0.35627 -0.35046 -0.33646 -0.32155 -0.28509 -0.27553 -0.25340 -0.25184 -0.24944 -0.24307 -0.22869 -0.20286 -0.13293 -0.05579 -0.05371 -0.03462 -0.02956 0.01956 0.04673 0.06781 0.08037 0.09241 0.09337 0.09729 0.11848 0.12586 0.13620 0.14121 0.15326 0.15786 0.16330 0.16811 0.18787 0.18827 0.20386 0.20834 0.22144 0.23315 0.25115 0.26036 0.27245 0.28812 0.29334 0.31532 0.31626 0.33590 0.34118 0.34517 0.35466 0.36029 0.37315 0.38557 0.39164 0.39613 0.40493 0.42429 0.43436 0.45208 0.45940 0.46274 0.50431 0.50609 0.53873 0.55366 0.58125 0.58841 0.59217 0.60130 0.62359 0.63210 0.63543 0.64808 0.68227 0.69388 0.71912 0.74936 0.76543 0.80955 0.82960 0.85981 0.86529 0.87529 0.89201 0.91887 0.92282 0.94487 0.96034 0.98233 1.01250 1.04094 1.06816 1.07490 1.09705 1.10219 1.11365 1.15788 1.18608 1.22757 1.30186 1.31259 1.37051 1.44207 1.47113 1.56087 5.07074 5.08682 5.09843 7.26543 22.26543 22.48757 22.52175 22.53856 22.56105 22.61377 22.65250 22.75123 31.42412 31.49211 41.41923 41.43359 191.48149 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 24 25 S O O N N C C C C C C C C H H H H H H H H H H H H 1.064553 -0.529729 -0.537856 -0.260750 -0.551857 0.370475 -0.605239 -0.593662 -0.387376 -0.325089 -0.196068 -0.208033 -0.242475 0.289008 0.274471 0.255307 0.212513 0.279196 0.222400 0.248162 0.226940 0.294220 0.231536 0.235061 0.234292 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 N N C C C C C C C C 1.064553 -0.529729 -0.537856 -0.260750 -0.262850 0.370475 0.137052 0.156096 -0.160437 -0.030869 0.035468 0.027027 -0.008183 0.00000 -1.42426441e+00 2.34382947e+00 3.70324220e-02 2.10654052e+02 -1.80929742e+00 1.21441308e+02 -7.38862806e+00 -7.84243712e+00 1.18547176e+02 -13.9855 -10.3819 -0.0010 -0.0010 0.0010 9.3898 28.7469 38.0747 63.1417 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 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|A|A|A|A|A|A 28.2886 37.9282 63.0438 91.7641 97.2753 174.3720 192.7392 200.4759 219.6340 222.1473 232.8838 267.9156 300.3716 371.2965 379.1895 403.8686 410.3313 440.2215 477.6902 503.0845 557.6534 611.0367 688.7820 758.3239 779.2209 817.5101 824.0441 839.9375 857.3476 912.2988 967.7184 973.3291 982.8552 994.6074 1017.4834 1020.8843 1079.2460 1079.8886 1101.8209 1172.0613 1177.9110 1181.7103 1211.8216 1222.5843 1239.8232 1333.3598 1385.9211 1407.7143 1417.8372 1446.6233 1455.5657 1462.1752 1470.4034 1471.6725 1476.3355 1577.5182 1597.4740 2927.6360 2944.4804 3036.4133 3038.7837 3092.3908 3100.5941 3116.1843 3134.9130 3146.4025 3163.9305 3176.4788 3390.2228 4.2403 4.0312 2.9691 4.5657 5.4853 5.6011 3.8398 3.8761 1.9938 1.6932 1.4792 3.2279 4.6525 4.7940 3.4408 2.8677 9.6198 2.7863 5.6358 3.5386 5.9221 6.0778 1.8828 1.5549 1.7593 4.7348 5.6946 1.3899 4.2736 1.4449 3.7801 1.7916 6.0028 1.3356 1.4074 2.1530 1.5149 1.2737 1.3558 1.0601 5.2837 1.1497 1.6641 1.3184 3.1252 1.2634 6.7335 1.1259 1.1369 2.2661 1.0463 1.0530 1.0562 2.1240 1.0591 5.8365 5.8606 1.0434 1.0388 1.0900 1.0964 1.0985 1.0977 1.0880 1.0871 1.0930 1.0971 1.0989 1.0758 0.0020 0.0034 0.0070 0.0227 0.0306 0.1003 0.0840 0.0918 0.0567 0.0492 0.0473 0.1365 0.2473 0.3894 0.2915 0.2756 0.9543 0.3181 0.7577 0.5277 1.0851 1.3370 0.5263 0.5268 0.6294 1.8644 2.2783 0.5777 1.8508 0.7086 2.0857 1.0000 3.4165 0.7784 0.8585 1.3220 1.0396 0.8751 0.9697 0.8580 4.3193 0.9459 1.4398 1.1610 2.8304 1.3234 7.6202 1.3145 1.3466 2.7941 1.3060 1.3263 1.3455 2.7104 1.3600 8.5576 8.8118 5.2691 5.3065 5.9208 5.9650 6.1890 6.2175 6.2247 6.2945 6.3755 6.4705 6.5326 7.2849 1.1194 1.1559 0.7535 3.1125 1.4250 11.7458 2.7307 1.3426 2.4546 1.6942 6.0346 5.7424 8.8405 1.5151 9.2967 3.7854 60.8408 39.1531 98.0210 5.6675 1.5033 1.9641 32.7068 93.5303 21.5619 0.2608 129.5905 19.8845 38.7904 4.4362 46.4446 12.1450 0.2697 0.8931 0.7137 4.1580 11.4138 2.2873 23.0528 0.0358 10.1709 1.2514 16.1102 3.2441 10.2640 3.4593 0.8738 25.8675 0.7728 11.7995 24.7329 1.6388 17.9816 37.9331 37.1641 2.3888 2.3602 54.8175 43.4792 12.6032 19.6571 1.8929 1.4260 7.5509 0.4200 24.3371 21.0185 9.9304 17.7007 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.03 0.02 -0.12 0.09 0.04 -0.02 -0.09 0.04 0.13 0.01 -0.01 -0.01 0.11 -0.01 -0.03 0.03 0.00 0.26 -0.04 -0.03 0.11 0.13 -0.06 -0.04 0.07 0.08 -0.04 -0.09 -0.08 -0.07 -0.02 0.08 -0.07 -0.18 -0.08 -0.08 -0.14 -0.01 -0.01 0.17 0.03 0.24 -0.12 0.00 0.32 -0.09 -0.04 0.32 0.04 -0.08 0.00 0.17 -0.04 0.16 0.20 -0.12 0.14 0.10 -0.06 -0.03 0.16 0.15 -0.03 -0.11 -0.14 -0.08 0.01 0.14 -0.08 -0.27 -0.14 -0.10 -0.21 -0.01 0.00 0.02 -0.01 0.03 -0.02 -0.03 -0.06 0.03 -0.07 0.11 -0.03 0.04 -0.01 0.06 0.05 -0.03 0.04 0.02 0.08 0.01 0.08 0.20 -0.05 0.12 -0.11 -0.09 -0.11 0.02 0.13 0.10 -0.15 -0.14 -0.16 -0.02 0.09 0.05 -0.10 -0.05 -0.09 -0.02 0.01 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