Gaussian 09 GINC-KIMIK2023 CBGUSER 000191612 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.13409999999993 0 1 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:24SOO1ONCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s1;s2s3s7;s4s9;s6;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25498.inp" -scrdir="/scratch/" chk=000191612.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 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 (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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 11 11 8 9 10 23 10 11 24 7 19 20 7 8 12 13 10 14 15 16 11 17 18 21 22 1.822 1.812 1.3777 0.9951 1.2049 1.4326 0.9816 1.4816 1.0154 1.0177 1.5435 1.5189 1.111 1.1129 1.5281 1.1283 1.1103 1.1092 1.5221 1.1131 1.107 1.1051 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 7 7 19 7 7 7 8 8 12 5 5 5 6 6 10 1 1 1 6 6 15 1 1 1 11 11 17 2 2 3 4 4 4 9 9 21 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 9 23 24 19 20 20 8 12 13 12 13 13 6 10 14 10 14 14 6 15 16 15 16 16 11 17 18 17 18 18 3 7 7 9 21 22 21 22 22 103.72 112.9518 110.2814 111.0174 111.8094 108.2435 113.4921 108.825 109.6631 110.0686 109.1251 105.3482 114.8353 105.8162 107.7281 108.9195 110.0736 109.2929 110.7286 110.1315 106.8449 112.3974 110.3918 106.1025 109.4579 110.7259 107.797 110.8926 111.4947 106.4018 120.2089 109.3496 130.4188 110.7908 109.559 102.7912 112.4336 111.4288 109.4036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 23 23 24 24 24 19 19 19 20 20 20 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 5 5 6 6 14 14 1 1 1 17 17 17 18 18 18 1 1 1 1 1 1 2 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 9 9 9 10 10 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 15 16 11 17 18 3 7 9 21 22 6 10 14 6 10 14 5 10 14 5 10 14 5 10 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 4 21 22 4 21 22 4 21 22 -103.4172 21.517 136.3286 -89.1156 33.4368 149.4481 1.6175 -179.9395 -77.9278 46.6887 162.9327 67.1234 -172.7148 -55.902 -53.872 66.2898 -176.8974 -175.8871 65.6812 -54.1276 -52.9662 -171.3979 68.7932 61.7912 -56.6405 -176.4494 69.3243 -54.3165 -172.5613 -52.9094 -176.5501 65.205 -168.0563 68.3029 -49.942 124.5806 -57.1868 -111.4628 66.7698 8.8287 -172.9387 55.0174 -67.9504 168.8096 -67.4356 169.5966 46.3567 174.1949 51.2271 -72.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4397 LenP2D= 14793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.67D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00345 0.00372 0.00466 0.00516 0.00851 0.01009 0.01400 0.02069 0.02166 0.03249 0.04019 0.04555 0.04716 0.04934 0.05024 0.05144 0.05272 0.05495 0.05938 0.06441 0.06954 0.08786 0.11006 0.11753 0.11836 0.12925 0.13619 0.13821 0.14061 0.15148 0.15733 0.15974 0.15996 0.17568 0.18365 0.19099 0.21745 0.22323 0.24419 0.24531 0.24844 0.25476 0.26198 0.27506 0.29135 0.30418 0.30577 0.31765 0.32122 0.32332 0.32488 0.32657 0.32686 0.32760 0.32958 0.33248 0.33656 0.39536 0.40576 0.44806 0.45184 0.47133 0.48557 0.50844 0.93132 RFO step: Lambda=-8.41260821D-09. 1 2 0.00096472 0.00000088 0.00000066 0.00000005 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 A39 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 3.61149 3.60626 2.65009 1.88329 2.36183 2.76970 1.88200 2.77029 1.92954 1.93392 2.97288 2.90728 2.09228 2.09746 2.88071 2.08922 2.08189 2.08477 2.90538 2.08164 2.08606 2.09855 2.08715 1.77433 1.90876 1.85730 2.01158 2.00067 2.00575 2.02722 1.85556 1.89840 1.90083 1.91062 1.86404 1.99040 1.86965 1.91985 1.91093 1.87533 1.89613 1.96198 1.86645 1.83996 1.96945 1.92421 1.89581 1.93528 1.86499 1.85671 1.95040 1.94571 1.90664 2.12764 1.95981 2.19517 1.95832 1.93477 1.83434 1.92193 1.91714 1.89457 -1.88648 0.28422 2.29983 -1.74849 0.38092 2.41625 -0.00576 3.10167 -1.03984 1.11696 -3.12260 0.94189 3.05916 -1.16614 -1.44549 0.67178 2.72966 -2.92024 1.26872 -0.78756 -0.80269 -2.89691 1.32999 1.19890 -0.89532 -2.95161 1.18714 -0.92550 -3.04865 -0.90613 -3.01877 1.14126 -2.93832 1.23223 -0.89093 2.65082 -0.52652 -1.46571 1.64014 0.57753 -2.59981 0.99263 -1.17134 3.02619 -1.08609 3.03313 0.94748 3.05787 0.89390 -1.19175 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00009 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00006 0.00000 0.00006 0.00005 -0.00008 0.00004 -0.00002 0.00004 -0.00003 -0.00004 0.00009 0.00013 0.00000 -0.00015 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00005 -0.00004 0.00008 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00017 -0.00020 -0.00015 -0.00045 -0.00052 -0.00049 -0.00011 -0.00021 0.00025 0.00022 0.00023 -0.00156 -0.00152 -0.00143 -0.00172 -0.00169 -0.00160 0.00048 0.00040 0.00051 0.00042 0.00034 0.00045 0.00036 0.00028 0.00039 -0.00012 -0.00009 -0.00012 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00212 0.00202 0.00212 0.00202 0.00194 0.00183 -0.00004 -0.00003 -0.00002 0.00004 0.00006 0.00007 0.00003 0.00005 0.00005 0.00003 0.00004 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00006 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00006 0.00000 0.00008 0.00002 -0.00002 -0.00001 0.00006 -0.00004 -0.00008 0.00002 -0.00002 0.00006 0.00005 -0.00006 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00028 -0.00030 -0.00027 0.00042 0.00045 0.00046 -0.00006 0.00002 -0.00009 -0.00009 -0.00007 0.00000 -0.00004 -0.00005 -0.00003 -0.00007 -0.00008 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00008 -0.00001 0.00003 0.00005 -0.00002 0.00001 0.00003 0.00002 0.00006 0.00008 -0.00001 0.00008 -0.00001 0.00008 0.00002 0.00010 -0.00035 -0.00032 -0.00037 -0.00034 -0.00032 -0.00036 -0.00042 -0.00039 -0.00044 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00010 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00006 0.00000 0.00007 0.00010 -0.00008 0.00004 -0.00006 0.00003 -0.00005 -0.00003 0.00009 0.00011 -0.00004 -0.00011 -0.00003 -0.00006 -0.00001 0.00009 -0.00001 -0.00003 0.00003 0.00001 -0.00008 0.00000 0.00001 0.00000 0.00007 0.00003 -0.00010 0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00044 -0.00050 -0.00043 -0.00003 -0.00007 -0.00003 -0.00017 -0.00019 0.00016 0.00013 0.00016 -0.00155 -0.00156 -0.00148 -0.00175 -0.00175 -0.00167 0.00042 0.00034 0.00046 0.00035 0.00028 0.00039 0.00027 0.00020 0.00031 -0.00012 -0.00007 -0.00007 -0.00005 0.00001 0.00001 0.00003 0.00009 0.00008 0.00212 0.00209 0.00212 0.00210 0.00195 0.00193 -0.00039 -0.00035 -0.00039 -0.00030 -0.00026 -0.00030 -0.00039 -0.00034 -0.00038 3.61150 3.60630 2.65007 1.88327 2.36183 2.76970 1.88201 2.77024 1.92955 1.93391 2.97297 2.90727 2.09228 2.09747 2.88068 2.08922 2.08187 2.08477 2.90536 2.08164 2.08606 2.09854 2.08716 1.77429 1.90876 1.85726 2.01165 2.00068 2.00582 2.02733 1.85548 1.89844 1.90078 1.91065 1.86400 1.99037 1.86974 1.91996 1.91089 1.87523 1.89611 1.96192 1.86645 1.84005 1.96944 1.92418 1.89583 1.93530 1.86491 1.85671 1.95040 1.94570 1.90671 2.12767 1.95971 2.19523 1.95829 1.93474 1.83435 1.92194 1.91714 1.89460 -1.88692 0.28372 2.29940 -1.74852 0.38086 2.41622 -0.00594 3.10147 -1.03969 1.11709 -3.12244 0.94034 3.05761 -1.16762 -1.44724 0.67003 2.72799 -2.91982 1.26907 -0.78710 -0.80234 -2.89664 1.33038 1.19917 -0.89512 -2.95130 1.18702 -0.92556 -3.04872 -0.90617 -3.01876 1.14127 -2.93829 1.23231 -0.89085 2.65293 -0.52443 -1.46359 1.64223 0.57948 -2.59788 0.99224 -1.17169 3.02581 -1.08639 3.03287 0.94718 3.05748 0.89355 -1.19214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.003882 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.099327e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 11 11 8 9 10 23 10 11 24 7 19 20 7 8 12 13 10 14 15 16 11 17 18 21 22 1.9111 1.9084 1.4024 0.9966 1.2498 1.4657 0.9959 1.466 1.0211 1.0234 1.5732 1.5385 1.1072 1.1099 1.5244 1.1056 1.1017 1.1032 1.5375 1.1016 1.1039 1.1105 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 11 7 7 19 7 7 7 8 8 12 5 5 5 6 6 10 1 1 1 6 6 15 1 1 1 11 11 17 2 2 3 4 4 4 9 9 21 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 9 23 24 19 20 20 8 12 13 12 13 13 6 10 14 10 14 14 6 15 16 15 16 16 11 17 18 17 18 18 3 7 7 9 21 22 21 22 22 101.6616 109.3636 106.4154 115.2552 114.6302 114.9209 116.1513 106.3159 108.7705 108.9098 109.4702 106.8019 114.0413 107.1231 109.9995 109.4883 107.4487 108.6405 112.4133 106.9399 105.4219 112.841 110.2492 108.6217 110.8836 106.8562 106.3817 111.7496 111.4808 109.2427 121.9047 112.2889 125.774 112.2033 110.8539 105.0997 110.1186 109.844 108.5508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 23 23 24 24 24 19 19 19 20 20 20 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 5 5 6 6 14 14 1 1 1 17 17 17 18 18 1 1 1 1 1 1 2 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 9 9 9 10 10 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 15 16 11 17 18 3 7 9 21 22 6 10 14 6 10 14 5 10 14 5 10 14 5 10 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 4 21 22 4 21 22 4 21 -108.0874 16.2845 131.7706 -100.1809 21.8254 138.4412 -0.3302 177.7124 -59.5786 63.9972 -178.9117 53.9664 175.2772 -66.8152 -82.8204 38.4904 156.3981 -167.3173 72.6925 -45.124 -45.9907 -165.9809 76.2026 68.6921 -51.2981 -169.1146 68.0184 -53.027 -174.6748 -51.9174 -172.9627 65.3895 -168.3532 70.6014 -51.0464 151.8807 -30.1675 -83.9788 93.973 33.0899 -148.9582 56.8735 -67.1129 173.3881 -62.2282 173.7854 54.2864 175.203 51.2166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.13409999999993 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:24SOO1ONCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s1;s2s3s7;s4s9;s6;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.995940 0.000000 5.060070 2.240607 0.000000 3.004667 4.155682 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0.00271 0.00636 -0.00248 0.00230 0.00638 0.00174 -0.00513 -0.01846 -0.00026 0.00266 0.00005 -0.00010 0.00000 0.00082 0.00020 0.00030 0.00020 0.00096 0.00012 -0.00019 0.00071 0.00079 -0.00041 0.00019 0.00085 -0.00020 0.00195 0.00358 -0.00185 -0.00678 -0.00918 -0.01877 0.03282 -0.03442 -0.03605 -0.02691 -0.00130 -0.09883 0.03016 0.04176 0.02694 -0.02621 -0.04537 0.01080 0.04884 0.00174 -0.01939 0.04460 -0.01358 -0.00014 -0.02799 -0.00244 0.08976 -0.04472 0.00603 -0.00026 0.02256 -0.02710 0.00439 -0.21516 -0.07683 0.16179 0.93502 -0.28723 -0.13725 -0.05436 0.48230 0.09846 -0.55558 0.10508 -0.26413 -0.56731 0.08588 -0.75440 -0.26670 -0.18484 0.26015 -0.31722 -0.07237 0.19982 -0.28332 -0.16238 0.02335 -0.09989 0.03908 -0.27072 -0.45377 -0.06243 -0.12738 -0.44537 0.06090 -0.21846 -0.22445 0.11155 0.14699 0.10947 0.05504 0.51159 0.00689 -0.17599 -0.11530 -0.09130 -0.19404 0.04849 0.10254 -0.03599 0.00897 0.23901 -0.00245 0.10920 0.02866 -0.21174 -0.10894 -0.07907 0.54711 -1.06546 1.19940 0.23833 0.05734 -0.21159 -0.18260 0.40355 0.39820 -0.73477 0.18699 -0.84541 0.78016 -0.20004 -0.40076 0.06608 0.24693 0.35914 -0.15129 -0.02507 -0.07789 0.28589 0.23243 -0.13541 0.07862 0.01703 0.09495 0.01205 -0.04890 -0.01991 -0.02805 -0.01472 -0.02273 0.02989 -0.00513 -0.01163 -0.00103 -0.04107 -0.00661 -0.01008 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74100 1.22743 0.97674 1.00916 1.06029 0.85852 1.80430 1.79350 1.79991 0.21018 0.21178 0.21100 0.77285 0.63665 0.71556 0.75631 0.41111 0.61119 1.13232 0.85942 0.95011 0.87841 1.19992 1.06230 1.20317 0.44112 0.28150 0.42930 1.13246 0.85921 0.97604 0.82267 1.09508 1.23597 1.08038 0.32225 0.42773 0.24316 1.13229 0.85957 0.94250 0.89231 1.33848 1.03709 1.08646 0.54055 0.25029 0.36175 1.15937 0.83102 0.84120 0.79042 0.92819 1.17388 0.96511 0.19876 0.49602 0.16937 1.17432 0.81414 0.72653 0.60637 0.86966 0.87188 0.91788 0.09950 0.12236 0.21174 1.17435 0.81412 0.73203 0.58837 0.83439 0.87943 0.88166 0.02925 0.07061 0.15525 1.17426 0.81420 0.71312 0.78320 0.85519 0.95583 0.86356 0.13946 0.29952 0.14865 1.17425 0.81415 0.71601 0.78614 0.93219 0.81893 0.93403 0.19204 0.11089 0.23540 1.17464 0.81383 0.81488 0.21777 0.75815 0.81860 0.87155 0.13238 0.10127 0.11027 1.17441 0.81427 0.74770 0.55780 0.91496 0.92133 0.75513 0.11884 0.23186 0.05237 0.50901 0.25791 0.50893 0.26835 0.50281 0.23487 0.50305 0.19119 0.50884 0.22720 0.49810 0.17007 0.50695 0.23919 0.50831 0.21965 0.50535 0.22234 0.51661 0.27859 0.51421 0.27050 0.46989 0.15090 0.48889 0.15682 0.7594 -1.0129 1.1138 1.6862 -78.7325 -66.4621 -79.4527 6.7341 -0.6736 1.2056 -3.8501 8.4203 -4.5702 6.7341 -0.6736 1.2056 -43.6499 47.7035 32.5612 -25.9139 -13.3092 29.3955 -21.6179 5.9211 -10.1633 18.8967 -1952.3281 -553.8243 -457.2160 66.7061 14.7660 9.3589 41.8065 -17.6289 76.5162 -412.6836 -459.9153 -160.8223 47.3821 -15.3325 9.9171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.13409999999993 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:24SOO1ONCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s1;s2s3s7;s4s9;s6;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.074433 0.000000 5.523752 2.319775 0.000000 3.171393 4.598903 6.610488 0.000000 4.651832 3.611496 2.784370 6.977512 0.000000 2.874255 3.184597 3.341224 5.001769 2.550112 0.000000 3.465897 2.431474 2.472538 5.531959 1.465974 1.573178 0.000000 1.911116 3.219539 4.208811 3.536361 3.926934 1.538465 2.641063 0.000000 1.908350 3.466266 5.506114 2.492997 5.236865 3.934537 3.922189 2.961173 0.000000 4.342252 1.402369 1.249827 5.569139 2.405996 2.529589 1.524404 3.226144 4.282218 0.000000 2.845586 4.481174 6.645748 1.465662 6.687009 5.097383 5.308936 3.820730 1.537459 5.487612 0.000000 2.971760 4.177083 4.206146 5.591053 2.665021 1.107185 2.163194 2.167207 4.392682 3.447143 5.588599 0.000000 3.846076 3.522092 3.111578 5.576432 2.874515 1.109930 2.197854 2.176500 4.852357 2.688714 5.890190 1.779961 0.000000 2.938556 2.511953 3.278679 5.138589 2.116597 2.177203 1.105568 2.763105 3.158274 2.150222 4.649493 2.572236 3.083756 0.000000 2.468402 2.555878 3.901698 3.025289 4.309511 2.212789 2.893646 1.101688 2.770474 2.942114 3.452241 3.105499 2.622473 3.005805 0.000000 2.447608 4.187253 4.981638 3.715696 4.724836 2.181470 3.578720 1.103214 3.739171 4.145339 4.297289 2.541608 2.459617 3.808041 1.790808 0.000000 2.464622 2.409949 4.564936 2.800342 4.716858 3.583145 3.345482 2.790057 1.101559 3.381250 2.198259 4.269751 4.385771 2.713320 2.305652 3.717265 0.000000 2.459405 3.972646 5.944601 3.449995 5.361034 4.506326 4.225205 3.792426 1.103896 4.710202 2.196669 4.818272 5.514483 3.258543 3.735048 4.626797 1.798204 0.000000 4.681188 4.464655 3.779615 7.341152 1.021069 2.796494 2.113985 4.185873 5.532603 3.343841 7.000329 2.483093 3.215891 2.524651 4.783204 4.878115 5.197999 5.575101 0.000000 5.455921 3.889365 2.407871 7.569930 1.023384 3.002248 2.108763 4.445194 6.019291 2.519509 7.411531 3.228081 2.946280 2.978515 4.730572 5.149370 5.390894 6.232831 1.723515 0.000000 3.094942 5.477348 7.584300 2.130775 7.324222 5.723617 6.015755 4.445554 2.184384 6.389272 1.110503 6.037454 6.582597 5.278108 4.291178 4.801099 3.110166 2.489992 7.507587 8.121208 0.000000 3.828864 4.601792 6.887073 2.052173 7.206415 5.834804 5.834983 4.642912 2.176352 5.785035 1.104473 6.428000 6.587025 5.152200 4.088534 5.199810 2.504039 2.590641 7.619262 7.893307 1.798194 0.000000 4.969372 0.996593 2.396398 5.017062 4.333403 4.005374 3.296117 4.004952 4.212973 1.971449 5.021944 5.046226 4.145690 3.478054 3.192805 4.872494 3.117422 4.744689 5.258979 4.430441 6.080303 4.976969 0.000000 2.652482 4.785253 6.588088 0.995912 6.704087 4.528710 5.300024 3.002701 2.642305 5.541262 1.991234 4.995953 5.094602 4.979425 2.753985 2.974229 3.065723 3.627572 6.966617 7.305134 2.389623 2.868315 5.317051 0.000000 1.4924466 0.4907715 0.4259543 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4340 LenP2D= 14479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -913.890876490499 -913.886421998128 0.004454492371 -914.108616841056 -0.222194842928 -914.007326123371 0.101290717685 -914.168764068843 -0.161437945472 -914.179157868571 -0.010393799728 -914.179530283294 -0.000372414723 -914.179563117699 -0.000032834405 -914.179564915737 -0.000001798037 -914.179625039332 -0.000060123595 -914.179625180175 -0.000000140843 -914.179625117101 0.000000063074 -914.179625232235 -0.000000115135 -914.179625240794 -0.000000008559 -914.179625241013 -0.000000000219 -914.179625241038 -0.000000000026 -914.179625241048 -0.000000000010 -914.179625241 17 9.113404001048e+02 -3.698908521909e+03 1.101388739374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98758219e-01 -3.98519341e-01 4.38197952e-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 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012429500 -0.026556799 0.025950048 0.018798168 0.020653863 0.010047396 -0.046309648 -0.011930400 -0.051266335 -0.001067704 -0.000623017 -0.027828886 0.004124483 -0.000468294 0.000291832 -0.010888047 -0.010729444 -0.002412640 -0.004176358 0.004301902 0.007996843 -0.005778947 -0.004891583 -0.024865581 -0.001069346 0.030401949 0.005658862 0.035296904 0.003450650 0.044447486 0.008313704 0.015838696 0.000835610 0.001524343 0.002971546 0.000380669 -0.000996987 0.003436435 0.000586561 -0.008896504 -0.005384306 -0.012827918 0.000786409 -0.002011088 0.004505168 -0.001098591 0.001837471 0.002053256 0.005728352 -0.005816297 0.000741391 0.001060507 -0.001831536 -0.000527793 0.000503981 -0.002903771 0.012603605 -0.007387414 0.000157709 -0.009838405 0.001144638 0.001252998 0.006157648 0.000712056 -0.001113507 0.006897408 -0.002662762 -0.002294190 -0.001938677 -0.000090734 -0.007748988 0.002352451 0.051266335 0.014211987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.196929563740 -914.196961428040 -0.000031864300 -914.196961554480 -0.000000126440 -914.196961621969 -0.000000067490 -914.196961674398 -0.000000052428 -914.196961686336 -0.000000011938 -914.196961686449 -0.000000000113 -914.196961686483 -0.000000000034 -914.196961686492 -0.000000000008 -914.196961686 9 9.107044971584e+02 -3.644826118580e+03 1.074674625311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -88.082463 -18.827734 -18.781445 -18.754518 -13.979783 -10.049658 -9.957745 -9.947406 -9.933958 -9.926295 -9.917805 -7.683017 -5.706200 -5.701424 -5.692515 -1.031889 -0.952010 -0.922778 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1.436689 1.604728 1.615325 1.711486 5.149322 5.178480 5.237917 7.412962 22.375231 22.472325 22.511533 22.608928 22.614883 22.648340 31.485000 41.444881 41.476099 41.519413 191.650867 121.096368 29.115939 29.117092 29.119256 22.049048 15.957090 15.958915 15.960220 15.957799 15.956798 15.957324 18.393377 17.454026 17.461428 17.472700 2.511187 2.849123 2.524841 1.760786 1.646839 1.616659 1.703913 1.819967 1.664137 1.735553 1.700382 1.277875 1.360819 1.330859 1.988427 1.501271 1.448585 1.431679 1.470770 1.436473 1.607188 1.471590 1.295287 1.720632 1.553173 1.517374 2.351560 2.060796 1.771411 2.391794 2.203156 1.876058 1.724705 2.323133 1.834511 2.113320 1.580226 1.490713 1.325904 1.120596 1.353673 1.853757 1.524845 1.576201 1.351222 1.730645 1.329408 1.377952 1.512756 1.397918 1.663645 1.367189 1.458656 1.418135 1.773835 1.379674 1.777682 1.226507 1.391359 1.889513 1.704184 1.396153 1.580068 1.682048 2.008359 1.548256 2.212555 2.144154 1.732012 2.137204 1.970970 1.718433 2.897164 2.419206 2.368115 2.658263 1.907121 2.262278 2.798853 2.448275 2.466687 2.503454 2.649126 2.556891 2.354086 2.632296 2.769065 2.770542 2.607183 2.773499 2.845120 2.819741 2.961791 2.927882 2.925013 2.940287 3.037353 2.885093 2.827123 2.745712 2.878580 2.988253 2.670124 2.711231 2.838151 2.839975 2.775118 2.926522 3.032129 2.924701 3.397461 4.794121 4.732464 5.092234 13.891526 13.847480 13.865804 29.718719 57.407306 57.406990 57.407245 57.386823 57.386048 57.379873 80.072436 105.854371 105.853144 105.841962 495.188355 9.107044971583D+02 PT1773.700S 2017-10-20T02:04:01.000+02:00 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 S O O O N C C C C C C H H H H H H H H H H H H H 0.192518 -0.437575 -0.194941 -0.441287 -0.553338 -0.414380 -0.159452 -0.747002 -0.714025 0.186669 -0.288663 0.233082 0.222714 0.262319 0.305752 0.263958 0.331832 0.253863 0.272044 0.272312 0.204801 0.215294 0.379218 0.354288 0.00000 -10.04966 -9.95774 -9.94741 -9.93396 -9.92630 -9.91780 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5.23792 7.41296 22.37523 22.47233 22.51153 22.60893 22.61488 22.64834 31.48500 41.44488 41.47610 41.51941 191.65087 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 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 -88.08246 -18.82773 -18.78145 -18.75452 -13.97978 -10.04966 -9.95774 -9.94741 -9.93396 -9.92630 -9.91780 -7.68302 -5.70620 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74105 1.22735 0.97781 1.00869 1.06534 0.88479 1.80227 1.79301 1.79958 0.21077 0.21226 0.21142 0.74239 0.62379 0.70538 0.75076 0.46822 0.65509 1.13237 0.85936 0.95308 0.89207 1.16421 1.11245 1.16804 0.40201 0.34428 0.40227 1.13254 0.85915 0.97808 0.85002 1.08916 1.17720 1.10801 0.26935 0.41676 0.35029 1.13238 0.85948 0.94823 0.90731 1.33781 1.03094 1.06150 0.54381 0.25251 0.36802 1.15921 0.83127 0.82267 0.77116 0.91707 1.14962 1.03596 0.18173 0.45477 0.28624 1.17436 0.81415 0.72911 0.61243 0.86077 0.86566 0.91565 0.08377 0.12940 0.20381 1.17434 0.81413 0.73494 0.56688 0.86108 0.86461 0.87433 0.01543 0.06546 0.13097 1.17436 0.81422 0.71631 0.78378 0.83592 0.95888 0.83410 0.13465 0.27825 0.16244 1.17437 0.81417 0.72004 0.77897 0.91164 0.77848 0.94303 0.15594 0.14212 0.25427 1.17472 0.81388 0.81514 0.24149 0.79345 0.79746 0.82018 0.08609 0.13231 0.14990 1.17443 0.81428 0.74540 0.57624 0.90227 0.91777 0.75710 0.10642 0.21374 0.06503 0.51026 0.26101 0.50965 0.26967 0.51117 0.23319 0.50699 0.19912 0.51075 0.22555 0.50513 0.18416 0.50830 0.24234 0.50074 0.22536 0.49272 0.20614 0.51364 0.28472 0.51440 0.26483 0.47019 0.14585 0.48301 0.17418 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 S O O O N C C C C C C H H H H H H H H H H H H H 0.120060 -0.430138 -0.230578 -0.442005 -0.609714 -0.389112 -0.102188 -0.692905 -0.673054 0.175390 -0.272683 0.228726 0.220673 0.255642 0.293885 0.263697 0.310702 0.249369 0.273908 0.301141 0.201649 0.220770 0.383961 0.342806 0.00000 -3.68574359e-02 -3.01660622e-01 1.92398641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0937 -0.7667 0.4890 0.9142 -87.2616 -66.8350 -77.0420 7.0011 4.3361 0.4307 -10.2154 10.2112 0.0042 7.0011 4.3361 0.4307 -60.0005 43.1788 14.5355 -23.1681 -12.1582 46.4219 -26.7470 9.8570 -7.8700 18.6313 -2564.6971 -552.1146 -414.1048 91.8564 75.3082 19.5782 46.4832 20.9519 62.9717 -477.2426 -549.3154 -141.3302 52.6124 -16.6867 10.8452 0 -914.1969617 3.954E-9 7.953E-6 -7.5948925,7.5917765,0.003116,5.2051707,3.2237727,0.3202383 C01 [X(C6H13N1O3S1)] -0.0368574 -0.3016606 0.1923986 @ -0.000005583 -0.000002231 0.000010362 -0.000015305 -0.000016004 0.000003399 0.000011779 0.000000947 0.000011929 -0.000001531 -0.000010748 -0.000003249 -0.000001809 0.000010073 0.000006983 0.000012316 0.000008210 -0.000005399 -0.000004277 0.000013812 0.000017839 0.000000068 -0.000002977 -0.000004555 0.000003973 0.000014438 -0.000018324 0.000002337 0.000008375 -0.000030263 -0.000000105 0.000001084 0.000013921 -0.000001312 0.000002280 0.000007242 -0.000005603 -0.000001653 0.000004831 -0.000006697 0.000000456 -0.000000965 0.000000993 0.000000347 0.000000601 -0.000007214 -0.000002829 0.000001733 0.000003259 -0.000006703 -0.000002188 0.000008638 -0.000006082 0.000000627 -0.000000388 -0.000000322 0.000006202 0.000003102 0.000005118 -0.000000016 -0.000001849 -0.000003616 -0.000007724 -0.000001249 -0.000000980 -0.000010242 0.000004998 -0.000006863 -0.000005836 0.000001456 -0.000004135 0.000003092 166.13409999999993 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:24SOO1ONCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s1;s2s3s7;s4s9;s6;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000191612 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.13409999999993 0 1 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:24SOO1ONCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s1;s2s3s7;s4s9;s6;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26328.inp" -scrdir="/scratch/" chk=000191612-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 000191612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 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 (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| 0.000221 0.000071 0.073684 0.035039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.872381e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.2500438229 144 328 144 48 48 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 24 24 24 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 0 166.13409999999993 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:24SOO1ONCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s1;s2s3s7;s4s9;s6;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.074433 0.000000 5.523752 2.319775 0.000000 3.171393 4.598903 6.610488 0.000000 4.651832 3.611495 2.784370 6.977512 0.000000 2.874255 3.184597 3.341224 5.001769 2.550112 0.000000 3.465897 2.431475 2.472539 5.531959 1.465973 1.573179 0.000000 1.911116 3.219539 4.208812 3.536360 3.926935 1.538465 2.641063 0.000000 1.908351 3.466266 5.506114 2.492996 5.236865 3.934537 3.922189 2.961173 0.000000 4.342252 1.402368 1.249827 5.569139 2.405996 2.529589 1.524405 3.226145 4.282218 0.000000 2.845586 4.481174 6.645749 1.465663 6.687009 5.097383 5.308937 3.820730 1.537458 5.487612 0.000000 2.971759 4.177084 4.206146 5.591052 2.665021 1.107185 2.163194 2.167207 4.392682 3.447143 5.588599 0.000000 3.846076 3.522092 3.111578 5.576432 2.874515 1.109930 2.197854 2.176501 4.852357 2.688714 5.890190 1.779961 0.000000 2.938556 2.511953 3.278679 5.138589 2.116596 2.177203 1.105567 2.763105 3.158275 2.150222 4.649493 2.572236 3.083755 0.000000 2.468402 2.555878 3.901698 3.025289 4.309511 2.212789 2.893647 1.101689 2.770474 2.942114 3.452241 3.105499 2.622473 3.005805 0.000000 2.447607 4.187253 4.981638 3.715696 4.724836 2.181469 3.578719 1.103213 3.739171 4.145339 4.297289 2.541607 2.459617 3.808041 1.790808 0.000000 2.464622 2.409950 4.564937 2.800341 4.716858 3.583145 3.345483 2.790057 1.101558 3.381251 2.198259 4.269751 4.385772 2.713320 2.305652 3.717265 0.000000 2.459405 3.972646 5.944602 3.449995 5.361034 4.506326 4.225205 3.792425 1.103896 4.710202 2.196669 4.818272 5.514483 3.258543 3.735049 4.626797 1.798203 0.000000 4.681188 4.464655 3.779616 7.341152 1.021069 2.796495 2.113985 4.185874 5.532603 3.343842 7.000329 2.483094 3.215891 2.524651 4.783205 4.878115 5.197999 5.575102 0.000000 5.455920 3.889365 2.407871 7.569929 1.023384 3.002248 2.108763 4.445194 6.019291 2.519509 7.411531 3.228081 2.946279 2.978514 4.730571 5.149369 5.390895 6.232831 1.723515 0.000000 3.094941 5.477348 7.584300 2.130775 7.324221 5.723616 6.015754 4.445553 2.184383 6.389272 1.110502 6.037453 6.582597 5.278108 4.291177 4.801098 3.110165 2.489992 7.507587 8.121207 0.000000 3.828864 4.601792 6.887073 2.052173 7.206415 5.834804 5.834983 4.642912 2.176351 5.785034 1.104473 6.427999 6.587025 5.152200 4.088534 5.199809 2.504038 2.590641 7.619262 7.893307 1.798194 0.000000 4.969371 0.996592 2.396398 5.017062 4.333402 4.005373 3.296118 4.004952 4.212973 1.971449 5.021944 5.046226 4.145689 3.478054 3.192804 4.872493 3.117422 4.744689 5.258980 4.430441 6.080302 4.976969 0.000000 2.652482 4.785253 6.588088 0.995912 6.704087 4.528709 5.300024 3.002701 2.642305 5.541262 1.991234 4.995952 5.094603 4.979425 2.753986 2.974229 3.065723 3.627572 6.966617 7.305133 2.389622 2.868315 5.317050 0.000000 C6H13NO3S 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 0 166.13409999999993 AuxInfo=1/0/N:6,11,8,9,7,10,5,4,2,3,1/CRV:6.3,10.1/rA:24SOO1ONCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s1;s2s3s7;s4s9;s6;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4924466 0.4907715 0.4259543 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= 4656 NPrTT= 22847 LenC2= 4340 LenP2D= 14479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -913.905032915139 -913.861856055551 0.043176859588 -914.101481120193 -0.239625064642 -913.889728600453 0.211752519739 -914.167245430014 -0.277516829561 -914.195667655603 -0.028422225588 -914.196940128844 -0.001272473241 -914.197009327917 -0.000069199073 -914.197017143356 -0.000007815439 -914.196963688757 0.000053454598 -914.196963705395 -0.000000016637 -914.196963848344 -0.000000142950 -914.196963877764 -0.000000029420 -914.196963917739 -0.000000039975 -914.196963918077 -0.000000000338 -914.196963918084 -0.000000000007 -914.196963918079 0.000000000005 -914.196963918 17 9.107044476800e+02 -3.644826315774e+03 1.074674860353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033387. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.14D-15 1.33D-09 XBig12= 1.27D+02 5.42D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 7.54D+01 3.77D+00. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 1.01D-01 4.23D-02. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 5.13D-05 7.74D-04. 40 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 3.48D-09 7.94D-06. 4 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 2.06D-13 5.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 332 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.272 -5.942 96.538 10.324 -2.160 83.405 182.449 -5.322 165.253 29.213 -1.554 146.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.400S 2017-10-20T02:07:33.000+02:00 -88.08246 -18.82773 -18.78143 -18.75452 -13.97978 -10.04966 -9.95774 -9.94741 -9.93396 -9.92630 -9.91780 -7.68301 -5.70620 -5.70142 -5.69251 -1.03188 -0.95201 -0.92278 -0.81896 -0.74160 -0.70296 -0.66258 -0.62374 -0.57550 -0.54364 -0.52460 -0.48740 -0.45317 -0.44126 -0.43195 -0.41280 -0.40348 -0.40136 -0.39963 -0.38251 -0.37269 -0.35681 -0.34895 -0.34119 -0.32649 -0.30765 -0.29107 -0.27902 -0.26616 -0.24877 -0.21874 -0.20325 -0.18220 -0.06469 -0.00022 0.00323 0.02377 0.04908 0.06357 0.08923 0.10266 0.11011 0.12185 0.12417 0.12928 0.14814 0.15263 0.16071 0.16853 0.17363 0.18309 0.19036 0.20105 0.20960 0.21173 0.22177 0.26381 0.27525 0.28142 0.30132 0.30414 0.30856 0.31501 0.32611 0.33427 0.34142 0.37763 0.38743 0.39114 0.42260 0.43176 0.44996 0.46850 0.47684 0.49364 0.52299 0.53906 0.59255 0.60681 0.61817 0.63456 0.64491 0.66901 0.69098 0.70127 0.74792 0.76394 0.77795 0.79602 0.81759 0.83549 0.86859 0.88646 0.90617 0.91610 0.95322 0.97277 0.99075 1.00777 1.01460 1.04772 1.07713 1.10610 1.12150 1.14070 1.16033 1.21624 1.26950 1.31852 1.32406 1.43671 1.60471 1.61532 1.71148 5.14931 5.17851 5.23790 7.41297 22.37523 22.47232 22.51153 22.60893 22.61489 22.64834 31.48501 41.44489 41.47609 41.51942 191.65087 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 S O O O N C C C C C C H H H H H H H H H H H H H 0.120300 -0.430046 -0.230552 -0.441979 -0.609829 -0.389071 -0.101898 -0.693226 -0.673306 0.175152 -0.272681 0.228715 0.220670 0.255601 0.293982 0.263744 0.310774 0.249404 0.273907 0.301129 0.201657 0.220790 0.383957 0.342805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O N C C C C C C 0.120300 -0.046089 -0.230552 -0.099174 -0.034794 0.060314 0.153704 -0.135499 -0.113128 0.175152 0.149767 0.00000 3.28587266e-02 -3.58058291e-01 -1.16260775e-02 1.17272037e+02 -5.94232835e+00 9.65382411e+01 1.03241359e+01 -2.16022850e+00 8.34053512e+01 -10.6071 -0.7480 -0.0028 -0.0018 -0.0013 8.6345 29.4478 36.6957 49.2520 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 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 25.9300 35.8433 49.0270 80.1405 93.2558 120.4413 156.9348 220.7998 240.4159 271.2399 283.8233 297.3383 321.8721 397.4364 448.2778 475.0161 490.3759 513.9903 587.1495 599.7140 610.8394 620.8310 703.2977 739.3806 814.0686 843.1752 911.6080 945.5001 978.9582 1026.1881 1034.1140 1050.0512 1057.0751 1112.5241 1144.2511 1156.8290 1164.6696 1188.0360 1210.4268 1251.9275 1279.7532 1298.3807 1313.1646 1322.5129 1330.6371 1371.7830 1400.8076 1433.0520 1444.4099 1450.8273 1463.3029 1609.3740 1674.3369 2965.1958 2972.6288 3017.8101 3028.9879 3030.3081 3041.7604 3062.6425 3106.5778 3114.0465 3476.3139 3486.7539 3500.5580 3627.2343 6.1817 6.5394 7.5997 4.1007 3.9165 3.9469 4.1443 1.4283 2.7109 2.4816 2.4882 2.9148 2.2617 3.0933 2.0139 1.4850 1.7830 2.2380 2.6788 2.3960 1.9314 4.4003 3.2838 2.3964 1.8940 2.0956 2.1558 1.9434 2.1599 2.3688 2.1639 2.8526 3.2869 1.5062 1.2519 1.2052 1.4601 1.3331 1.3440 1.5195 1.3156 1.2685 1.1383 1.3466 1.1932 1.2092 1.6573 1.0930 1.1026 1.0879 1.0849 1.2665 4.1013 1.0664 1.0611 1.0844 1.0641 1.0619 1.0944 1.0964 1.1056 1.1059 1.0649 1.0447 1.0638 1.0997 0.0024 0.0049 0.0108 0.0155 0.0201 0.0337 0.0601 0.0410 0.0923 0.1076 0.1181 0.1518 0.1381 0.2879 0.2384 0.1974 0.2526 0.3483 0.5441 0.5077 0.4246 0.9993 0.9570 0.7719 0.7395 0.8778 1.0555 1.0236 1.2196 1.4697 1.3634 1.8531 2.1639 1.0983 0.9658 0.9503 1.1669 1.1086 1.1602 1.4031 1.2695 1.2600 1.1565 1.3876 1.2447 1.3406 1.9161 1.3225 1.3553 1.3492 1.3687 1.9328 6.7741 5.5243 5.5246 5.8187 5.7519 5.7452 5.9660 6.0594 6.2868 6.3188 7.5823 7.4834 7.6803 8.5243 3.0440 1.2298 3.6302 5.4952 0.6845 5.8628 3.3973 38.4793 11.9354 5.1726 5.6118 2.6319 7.9459 15.9142 41.4525 196.2398 158.5951 117.0099 18.1069 53.9038 66.9103 18.9396 66.1168 10.2665 1.5190 11.3786 32.9438 13.5203 5.0915 26.4604 34.3434 240.1599 9.0967 4.3787 2.4297 15.7675 8.7825 6.5371 4.1490 4.7041 25.5232 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