Gaussian 09 GINC-KIMIK2027 CBGUSER 000258545 EM64L-G09RevD.01 22-Feb-2018 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 186.16679999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5,4,2,3,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;;s6s8;s7s8;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32131.inp" -scrdir="/scratch/" chk=000258545.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 000258545 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 32 16 16 14 12 12 12 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 14.0030740 12.0000000 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 1.0078250 0 0 0 2 0 0 0 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 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 R26 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 2 3 4 5 25 26 6 7 9 11 10 12 9 10 13 14 15 16 17 18 19 20 21 22 23 24 1.4549 1.4549 1.7275 1.7111 1.0172 1.0172 1.4135 1.4135 1.4012 1.4897 1.4012 1.4898 1.401 1.401 1.4922 1.0873 1.0873 1.1005 1.1121 1.0971 1.1121 1.1005 1.0971 1.0988 1.0988 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 2 2 2 3 3 4 1 1 25 1 1 6 5 5 9 5 5 10 9 9 10 6 6 8 7 7 8 6 6 6 16 16 17 7 7 7 19 19 20 8 8 8 22 22 23 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 25 26 26 6 7 7 9 11 11 10 12 12 10 13 13 8 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 117.6832 105.0285 111.6821 105.0287 111.6854 104.3532 117.5548 117.5548 108.4817 120.6011 120.5919 118.8052 120.2719 121.9301 117.7957 120.2729 121.9272 117.7975 119.3724 120.316 120.3106 120.6086 119.688 119.7033 120.6077 119.6894 119.7027 112.1129 112.1724 113.3374 105.1941 106.9443 106.5378 112.1723 112.1104 113.336 105.2028 106.5351 106.9429 112.5632 112.5709 110.439 107.0439 106.9452 106.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 2 2 3 3 5 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 9 9 9 5 5 12 12 5 5 5 10 10 10 10 10 13 13 9 9 13 13 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 25 26 25 26 25 26 6 7 6 7 6 7 9 11 9 11 10 12 10 12 8 14 8 14 16 17 18 16 17 18 8 15 8 15 19 20 21 19 20 21 6 14 6 14 7 15 7 15 22 23 24 22 23 24 -3.859 128.6392 -128.6201 3.8781 113.7585 -113.7433 -157.242 23.2448 -23.1242 157.3626 89.8178 -89.6954 177.7457 -2.8178 -2.7325 176.704 -177.7452 2.8223 2.7329 -176.6996 1.0245 -179.0715 -178.4349 1.4691 -62.4843 55.6199 176.3232 116.9656 -124.9302 -4.2269 -1.0253 179.0719 178.4303 -1.4725 -55.6018 62.5118 -176.3004 124.9522 -116.9342 4.2536 0.7248 -179.1792 -178.9015 1.1945 -0.7244 179.1784 178.902 -1.1952 -150.6267 -29.533 89.9231 29.7505 150.8441 -89.6998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5549 LenP2D= 18541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.48D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00867 0.00869 0.00905 0.01344 0.01567 0.01577 0.01654 0.01927 0.01995 0.02035 0.02075 0.02077 0.02204 0.02706 0.07155 0.07212 0.07222 0.07311 0.07319 0.07361 0.10486 0.10889 0.12646 0.14095 0.15624 0.15900 0.15996 0.15999 0.16000 0.16000 0.16000 0.16005 0.16010 0.16023 0.16050 0.16137 0.16917 0.19076 0.22340 0.23455 0.23546 0.24146 0.24995 0.25000 0.26849 0.31655 0.32359 0.32627 0.33252 0.33474 0.33487 0.33568 0.33628 0.33794 0.33813 0.34003 0.34014 0.34295 0.35123 0.35168 0.40064 0.43284 0.44505 0.44787 0.45257 0.45456 0.46949 0.53337 0.65834 0.70247 0.93901 RFO step: Lambda=-4.62590293D-07. 1 2 3 0.00216904 0.00000301 0.00000000 0.00000322 0.00000169 0.00000169 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 R26 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 A43 A44 A45 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 D53 D54 3.07604 3.07600 3.50923 3.62749 1.95634 1.95632 2.68546 2.68543 2.68045 2.87084 2.68025 2.87073 2.67010 2.67018 2.86695 2.07227 2.07228 2.08699 2.08245 2.08383 2.08243 2.08713 2.08379 2.08594 2.08591 2.09239 2.06999 1.85395 1.93475 1.85480 1.93525 1.78935 1.86804 1.86843 1.95531 2.06006 2.05837 2.16470 2.02819 2.19560 2.05925 2.02851 2.19475 2.05976 2.06193 2.11063 2.11062 2.14080 2.05837 2.08399 2.14054 2.05851 2.08411 1.95425 1.95364 1.91135 1.85063 1.88716 1.90456 1.95353 1.95366 1.91161 1.85119 1.90473 1.88689 1.94773 1.94774 1.93192 1.88860 1.87220 1.87227 0.06562 2.16500 -2.15408 -0.05469 2.09692 -2.08688 -2.73666 0.41565 -0.39937 2.75293 1.57416 -1.55672 3.09639 -0.06408 -0.05661 3.06610 -3.09634 0.06525 0.05665 -3.06494 0.01169 -3.13810 -3.11256 0.02084 -0.92626 1.14923 -3.01936 2.19615 -2.01155 0.10305 -0.01176 3.13831 3.11145 -0.02167 -1.15018 0.92553 3.01808 2.01173 -2.19574 -0.10319 0.02890 -3.10438 -3.10836 0.04155 -0.02886 3.10413 3.10839 -0.04179 -2.62887 -0.51338 1.57051 0.51718 2.63267 -1.56662 0.00016 0.00016 0.00000 -0.00022 -0.00006 -0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00009 -0.00001 -0.00006 -0.00002 0.00016 -0.00005 -0.00003 0.00003 0.00004 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00002 0.00001 0.00001 0.00002 0.00003 0.00004 0.00004 0.00005 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00027 0.00036 -0.00079 -0.00056 -0.00056 -0.00001 0.00001 -0.00013 0.00006 -0.00014 0.00005 -0.00011 -0.00010 -0.00011 -0.00003 -0.00003 -0.00008 -0.00002 -0.00007 -0.00002 -0.00009 -0.00007 -0.00008 -0.00008 -0.00007 0.00001 -0.00035 0.00016 -0.00030 0.00016 0.00030 -0.00046 -0.00043 0.00042 0.00018 0.00015 -0.00032 0.00020 0.00010 -0.00031 0.00021 0.00008 -0.00030 0.00002 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00016 -0.00024 0.00000 0.00027 0.00004 0.00011 -0.00025 -0.00016 -0.00001 0.00030 0.00011 0.00002 0.00000 0.00000 -0.00010 0.00002 0.00005 0.00005 0.00018 0.00023 0.00055 0.00060 0.00035 0.00040 0.00047 0.00032 0.00077 0.00062 0.00065 0.00050 -0.00014 -0.00038 0.00003 -0.00022 0.00015 0.00055 -0.00001 0.00038 -0.00003 -0.00010 0.00019 0.00012 0.00032 0.00039 0.00037 0.00007 0.00015 0.00013 0.00000 0.00013 -0.00035 -0.00023 -0.00045 -0.00034 -0.00043 -0.00006 0.00005 -0.00003 0.00004 0.00011 -0.00006 0.00000 -0.00003 -0.00015 0.00008 -0.00004 0.00005 0.00007 0.00006 -0.00006 -0.00004 -0.00005 0.00024 0.00023 0.00056 -0.00085 0.00019 0.00018 0.00001 -0.00001 0.00003 0.00014 -0.00002 0.00010 -0.00001 0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00007 -0.00051 -0.00009 -0.00019 0.00005 0.00073 -0.00036 -0.00022 0.00001 0.00028 -0.00022 -0.00006 0.00002 0.00008 -0.00011 0.00011 -0.00017 0.00005 0.00007 -0.00004 -0.00003 -0.00003 0.00007 -0.00003 -0.00010 0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00023 0.00008 0.00016 0.00006 -0.00003 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00185 0.00156 0.00218 0.00188 0.00188 0.00158 0.00234 0.00251 0.00241 0.00257 0.00258 0.00275 0.00036 0.00019 0.00018 0.00002 -0.00036 0.00012 -0.00019 0.00030 -0.00012 -0.00014 0.00003 0.00001 0.00018 0.00015 0.00013 0.00001 -0.00002 -0.00004 0.00013 0.00018 -0.00032 -0.00027 -0.00032 -0.00029 -0.00043 0.00017 0.00020 0.00006 0.00008 0.00010 0.00007 0.00009 -0.00008 -0.00013 -0.00007 -0.00012 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00092 -0.00163 -0.00037 -0.00038 0.00000 0.00000 -0.00010 0.00019 -0.00016 0.00015 -0.00011 -0.00009 -0.00013 -0.00007 -0.00007 -0.00011 -0.00003 -0.00009 -0.00004 -0.00006 -0.00010 -0.00008 -0.00008 -0.00007 0.00008 -0.00086 0.00007 -0.00048 0.00021 0.00103 -0.00082 -0.00064 0.00045 0.00046 -0.00008 -0.00038 0.00023 0.00018 -0.00041 0.00032 -0.00009 -0.00025 0.00009 -0.00005 -0.00004 -0.00009 0.00013 -0.00005 -0.00017 0.00018 -0.00001 -0.00015 -0.00025 -0.00001 0.00025 0.00009 0.00011 -0.00027 -0.00039 0.00008 0.00046 0.00017 -0.00001 0.00002 0.00002 -0.00011 -0.00002 0.00005 0.00005 0.00204 0.00179 0.00273 0.00248 0.00224 0.00198 0.00281 0.00282 0.00317 0.00319 0.00323 0.00325 0.00022 -0.00019 0.00021 -0.00020 -0.00021 0.00067 -0.00020 0.00068 -0.00016 -0.00024 0.00022 0.00014 0.00050 0.00054 0.00050 0.00009 0.00013 0.00009 0.00013 0.00030 -0.00067 -0.00050 -0.00077 -0.00064 -0.00085 0.00012 0.00025 0.00003 0.00012 0.00020 0.00001 0.00009 -0.00011 -0.00028 0.00000 -0.00017 0.00009 0.00009 0.00009 -0.00003 -0.00003 -0.00003 3.07601 3.07596 3.51015 3.62586 1.95597 1.95594 2.68546 2.68543 2.68036 2.87103 2.68009 2.87087 2.66999 2.67010 2.86683 2.07221 2.07221 2.08688 2.08241 2.08374 2.08239 2.08708 2.08369 2.08586 2.08583 2.09232 2.07007 1.85310 1.93483 1.85432 1.93546 1.79039 1.86722 1.86779 1.95576 2.06052 2.05829 2.16432 2.02841 2.19577 2.05884 2.02884 2.19466 2.05951 2.06202 2.11058 2.11058 2.14071 2.05850 2.08395 2.14037 2.05869 2.08410 1.95410 1.95338 1.91134 1.85088 1.88725 1.90467 1.95326 1.95326 1.91168 1.85165 1.90490 1.88688 1.94774 1.94776 1.93181 1.88857 1.87225 1.87232 0.06766 2.16679 -2.15135 -0.05222 2.09915 -2.08490 -2.73385 0.41847 -0.39620 2.75611 1.57740 -1.55348 3.09662 -0.06427 -0.05640 3.06589 -3.09655 0.06592 0.05645 -3.06426 0.01154 -3.13834 -3.11234 0.02097 -0.92576 1.14977 -3.01886 2.19624 -2.01142 0.10314 -0.01163 3.13861 3.11077 -0.02218 -1.15095 0.92489 3.01723 2.01185 -2.19549 -0.10316 0.02902 -3.10417 -3.10835 0.04164 -0.02897 3.10385 3.10840 -0.04196 -2.62878 -0.51329 1.57060 0.51715 2.63264 -1.56665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000038 0.008969 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.840157e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 2 3 4 5 25 26 6 7 9 11 10 12 9 10 13 14 15 16 17 18 19 20 21 22 23 24 1.6278 1.6278 1.857 1.9196 1.0353 1.0352 1.4211 1.4211 1.4184 1.5192 1.4183 1.5191 1.413 1.413 1.5171 1.0966 1.0966 1.1044 1.102 1.1027 1.102 1.1045 1.1027 1.1038 1.1038 1.1072 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 2 2 2 3 3 4 1 1 25 1 1 6 5 5 9 5 5 10 9 9 10 6 6 8 7 7 8 6 6 6 16 16 17 7 7 7 19 19 20 8 8 8 22 22 23 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 25 26 26 6 7 7 9 11 11 10 12 12 10 13 13 8 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 118.6016 106.2238 110.8531 106.2723 110.8818 102.5224 107.0308 107.0532 112.031 118.033 117.9358 124.0281 116.2066 125.7984 117.9866 116.2251 125.7499 118.0156 118.1396 120.9303 120.9296 122.6587 117.9359 119.4039 122.6438 117.9439 119.4105 111.9706 111.9351 109.5124 106.0335 108.1264 109.1233 111.929 111.9364 109.5271 106.0652 109.1332 108.1109 111.5964 111.5972 110.691 108.2086 107.2693 107.2729 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 2 2 3 3 5 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 9 9 9 5 5 12 12 5 5 5 10 10 10 10 10 13 13 9 9 13 13 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 25 26 25 26 25 26 6 7 6 7 6 7 9 11 9 11 10 12 10 12 8 14 8 14 16 17 18 16 17 18 8 15 8 15 19 20 21 19 20 21 6 14 6 14 7 15 7 15 22 23 24 22 23 3.7596 124.0455 -123.4197 -3.1338 120.1444 -119.5696 -156.7988 23.8147 -22.8824 157.7311 90.1929 -89.1936 177.4103 -3.6715 -3.2438 175.6744 -177.4075 3.7385 3.246 -175.608 0.6699 -179.7998 -178.3365 1.1938 -53.0706 65.846 -172.9964 125.8303 -115.2531 5.9044 -0.6738 179.8117 178.2727 -1.2418 -65.9007 53.0289 172.9232 115.2638 -125.8066 -5.9123 1.6559 -177.8677 -178.0957 2.3807 -1.6538 177.8538 178.0978 -2.3946 -150.623 -29.4145 89.9838 29.6324 150.8408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5,4,2,3,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;;s6s8;s7s8;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454874 0.000000 1.454871 2.489986 0.000000 1.727452 2.530634 2.530635 0.000000 1.711050 2.623694 2.623744 2.716109 0.000000 2.718076 3.892432 3.015409 3.527153 1.413473 0.000000 2.717961 3.015597 3.892746 3.525807 1.413482 2.433345 0.000000 4.537854 5.244752 5.244972 5.264083 2.827171 2.434138 2.434125 0.000000 4.017482 5.033884 4.395320 4.748872 2.440900 1.401179 2.801629 1.400970 0.000000 4.017398 4.395314 5.034227 4.747874 2.440907 2.801648 1.401162 1.400983 2.418852 0.000000 3.080194 4.457823 2.690005 3.705531 2.538625 1.489747 3.816792 3.776127 2.475771 4.290041 0.000000 3.079915 2.690657 4.458180 3.702750 2.538604 3.816773 1.489755 3.776144 4.290030 2.475787 5.074689 0.000000 6.029395 6.692602 6.692893 6.708253 4.319080 3.800419 3.800362 1.492197 2.509946 2.509889 4.983197 4.983155 0.000000 4.874900 5.990081 5.017002 5.539082 3.423856 2.157484 3.888940 2.157461 1.087329 3.404282 2.660871 5.377134 2.714906 0.000000 4.874787 5.017106 5.990520 5.537567 3.423871 3.888959 2.157485 2.157466 3.404276 1.087330 5.377146 2.660924 2.714797 4.302384 0.000000 3.077538 4.531650 2.698259 3.178585 2.894687 2.159777 4.196806 4.422073 3.203457 4.809736 1.100468 5.311732 5.654005 3.408893 5.874933 0.000000 2.942475 4.207127 2.104353 3.872255 2.857276 2.169439 4.204750 4.479684 3.259871 4.850043 1.112058 5.319062 5.721696 3.482443 5.921633 1.757608 0.000000 4.171779 5.529421 3.701286 4.740305 3.464754 2.172034 4.605378 3.989656 2.589485 4.806143 1.097052 5.966298 4.942487 2.302829 5.870444 1.765857 1.770517 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0.00696 0.01107 0.00698 -0.01318 0.00564 -0.09970 0.03611 -0.00389 -0.02243 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|26 H 1S|2S 0.74090 1.22758 0.97499 1.00625 1.14948 0.42156 1.80083 1.80095 1.79714 0.20791 0.20684 0.20926 0.76328 0.76606 0.70977 0.46402 0.17946 0.46670 1.13252 0.85906 0.95541 1.02034 1.20618 1.03646 1.17319 0.44469 0.30423 0.43061 1.13252 0.85906 0.95542 1.02033 1.20611 1.03624 1.17347 0.44467 0.30399 0.43088 1.15928 0.83113 0.82561 0.80219 1.15117 0.98056 0.97573 0.53530 0.25487 0.29954 1.17412 0.81373 0.73380 0.62789 0.83894 0.95462 0.90979 -0.03878 0.15219 0.25676 1.17439 0.81383 0.76292 0.34191 0.93284 0.91418 0.73811 -0.19566 -0.20349 0.17246 1.17439 0.81384 0.76291 0.34185 0.93284 0.91417 0.73812 -0.19563 -0.20343 0.17239 1.17442 0.81395 0.76581 0.34730 0.91927 0.93681 0.72841 -0.12904 -0.28980 0.19709 1.17433 0.81395 0.74926 0.56680 0.91587 0.93547 0.79176 0.19400 0.24716 0.25087 1.17433 0.81395 0.74925 0.56686 0.91588 0.93547 0.79177 0.19370 0.24697 0.25086 1.17413 0.81427 0.71946 0.74074 0.94368 0.87603 0.93875 0.22638 0.16385 0.24423 1.17413 0.81427 0.71944 0.74080 0.94368 0.87604 0.93876 0.22654 0.16387 0.24421 1.17415 0.81430 0.72427 0.72546 0.88196 0.94189 0.93015 0.14566 0.25499 0.23230 0.51912 0.22397 0.51912 0.22399 0.50905 0.25740 0.49546 0.20907 0.51550 0.25946 0.49544 0.20897 0.50906 0.25736 0.51550 0.25943 0.51192 0.25736 0.51194 0.25735 0.50762 0.24893 0.48879 0.16931 0.48878 0.16929 -3.5703 -0.0019 2.8380 4.5609 -82.3429 -81.4398 -87.6950 -0.0075 12.0770 -0.0066 1.4830 2.3861 -3.8691 -0.0075 12.0770 -0.0066 -76.2134 -0.0410 -1.9355 -28.2472 -0.0502 39.6241 -1.8027 -0.0001 7.5883 -0.0138 -2237.7197 -992.4979 -246.6039 -0.0603 127.2879 -0.0113 0.0814 18.8321 0.1161 -564.7546 -398.1578 -212.8319 -0.0181 19.3667 0.0743 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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5,4,2,3,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;;s6s8;s7s8;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627770 0.000000 1.627752 2.799291 0.000000 1.857004 2.790549 2.791415 0.000000 1.919587 2.925582 2.926067 2.946028 0.000000 2.875483 4.174219 3.225735 3.716962 1.421082 0.000000 2.874050 3.226700 4.176562 3.704925 1.421068 2.509797 0.000000 4.728700 5.510222 5.512597 5.474701 2.809811 2.484239 2.484008 0.000000 4.183195 5.301212 4.619180 4.939149 2.410757 1.418435 2.845133 1.412954 0.000000 4.182284 4.618441 5.304239 4.930445 2.410895 2.845480 1.418327 1.412999 2.424086 0.000000 3.246277 4.777449 2.859411 3.908778 2.617823 1.519182 3.929376 3.844375 2.518387 4.361949 0.000000 3.242520 2.863535 4.779210 3.883165 2.617191 3.928925 1.519123 3.844439 4.361552 2.518626 5.231660 0.000000 6.244501 6.972765 6.975687 6.942798 4.326373 3.870007 3.869824 1.517126 2.549851 2.549880 5.062379 5.062713 0.000000 5.036227 6.265321 5.211440 5.720768 3.403964 2.161457 3.941564 2.172651 1.096601 3.420052 2.671307 5.457497 2.753363 0.000000 5.034820 5.211351 6.268936 5.707214 3.404103 3.941909 2.161453 2.172765 3.420088 1.096603 5.457897 2.671942 2.753516 4.329195 0.000000 3.105537 4.730100 2.701170 3.272410 2.931969 2.187006 4.273304 4.533275 3.296867 4.887516 1.104389 5.413623 5.801598 3.503978 5.960442 0.000000 3.222883 4.635771 2.380353 4.228487 3.006369 2.184727 4.358121 4.495365 3.232315 4.917617 1.101983 5.554650 5.719573 3.389770 6.001682 1.762475 0.000000 4.338232 5.857753 3.909837 4.878765 3.489775 2.154758 4.658411 3.975656 2.564701 4.801441 1.102715 6.063883 4.934425 2.246158 5.871107 1.787015 1.796255 0.000000 3.218729 2.377608 4.641813 4.202732 3.005826 4.357851 2.184594 4.495573 4.917460 3.232506 5.554703 1.101976 5.720058 6.001534 3.390248 5.789911 5.665520 6.459899 0.000000 3.100766 2.714059 4.726345 3.240038 2.930364 4.271548 2.186586 4.532450 4.885914 3.296615 5.412481 1.104464 5.801121 5.958757 3.504447 5.367585 5.788901 6.298023 1.762897 0.000000 4.334600 3.913465 5.859857 4.851875 3.489472 4.658454 2.154878 3.976399 4.801655 2.565461 6.064228 1.102694 4.935577 5.871358 2.247450 6.299407 6.460197 6.796469 1.796344 1.786883 0.000000 6.746078 7.330025 7.664972 7.301832 4.852506 4.631948 4.119431 2.180109 3.422141 2.716730 5.919812 5.069574 1.103830 3.743470 2.506043 6.556044 6.625964 5.863381 5.812647 5.778025 4.716759 0.000000 6.746389 7.662907 7.330129 7.306904 4.852400 4.118941 4.632211 2.180108 2.715868 3.422848 5.068171 5.920739 1.103816 2.504346 3.744718 5.777795 5.810682 4.714351 6.626589 6.556320 5.865409 1.788382 0.000000 6.680743 7.303065 7.310085 7.611956 4.809470 4.357087 4.355765 2.171341 3.079339 3.077778 5.500008 5.498744 1.107244 3.196738 3.194227 6.367684 5.986027 5.358991 5.984963 6.365919 5.358104 1.780474 1.780505 0.000000 2.376201 2.678301 3.459796 1.035251 3.604490 4.584112 4.076470 6.116470 5.753212 5.371536 4.903633 3.855665 7.572623 6.607874 6.006604 4.304226 5.164476 5.892211 4.090214 3.017048 4.773877 7.825475 8.023858 8.234989 0.000000 2.376498 3.463326 2.679526 1.035241 3.600217 4.082299 4.570117 6.111110 5.374088 5.740886 3.876743 4.879786 7.567159 6.013937 6.591421 3.041873 4.117070 4.796034 5.143983 4.272999 5.865919 8.012478 7.823288 8.232335 1.716828 0.000000 1.1608829 0.5063579 0.3900638 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5495 LenP2D= 18209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.89D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.407721950245 -952.414770137364 -0.007048187118 -952.813252959015 -0.398482821651 -952.904534412124 -0.091281453109 -952.981250700213 -0.076716288089 -952.984690820250 -0.003440120037 -952.985121337337 -0.000430517088 -952.985182230941 -0.000060893604 -952.985185001547 -0.000002770606 -952.985048706070 0.000136295477 -952.985049124859 -0.000000418789 -952.985049025995 0.000000098864 -952.985049204590 -0.000000178595 -952.985049221163 -0.000000016573 -952.985049221580 -0.000000000416 -952.985049221675 -0.000000000095 -952.985049221687 -0.000000000013 -952.985049222 17 9.510086303772e+02 -4.182807768399e+03 1.307221342936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40465380e+00 -7.65384710e-04 1.11657378e+00 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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039389205 -0.000072870 0.096200874 0.059146193 -0.146408406 -0.068677098 0.059199375 0.146495913 -0.068421087 0.013497418 -0.000040632 0.043833485 -0.076424725 0.000012041 0.002889477 0.004038776 0.012627029 -0.001286911 0.004026820 -0.012634247 -0.001285235 -0.007407466 0.000011605 0.001624041 0.001985914 -0.006243278 -0.000180008 0.001996507 0.006239058 -0.000183091 0.011327198 0.021774238 -0.009527995 0.011322566 -0.021774198 -0.009532656 -0.012948037 0.000002057 -0.000136636 -0.001280163 0.004994715 0.000636907 -0.001279215 -0.004997201 0.000639480 0.002786612 0.000138004 0.003373150 -0.004670330 -0.000769309 0.005586827 -0.007164464 -0.000343317 0.002164487 -0.004673760 0.000777979 0.005593208 0.002793539 -0.000133042 0.003385782 -0.007159720 0.000342839 0.002167976 -0.000288678 -0.003680988 0.001032484 -0.000280843 0.003684680 0.001019875 -0.002200725 -0.000010951 -0.003506787 -0.003474563 -0.013355971 -0.003717732 -0.003479026 0.013364251 -0.003692818 0.146495913 0.032200417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.058703402577 -953.058713234263 -0.000009831686 -953.058711170992 0.000002063271 -953.058713843126 -0.000002672133 -953.058713897838 -0.000000054712 -953.058713907189 -0.000000009352 -953.058713910589 -0.000000003400 -953.058713910639 -0.000000000050 -953.058713910644 -0.000000000005 -953.058713910662 -0.000000000019 -953.058713911 10 9.492850511916e+02 -4.096101912835e+03 1.265259545598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 V V -88.306048 -18.763330 -18.763286 -14.028951 -9.960149 -9.945683 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495.380494 9.492850511916D+02 PT1494.500S 2018-02-22T01:47:09.000+01:00 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 25 26 S O O N C C C C C C C C C H H H H H H H H H H H H H 1.106995 -0.562694 -0.562695 -0.815378 -0.423057 0.548508 0.548557 0.535788 -0.639464 -0.639022 -0.841499 -0.841734 -0.825125 0.256910 0.256889 0.233550 0.295479 0.225040 0.295596 0.233578 0.225072 0.230723 0.230714 0.243446 0.341900 0.341922 0.00000 -9.94568 -9.94563 -9.93462 -9.91735 -9.91734 -9.90568 -9.89633 -9.89631 -7.89644 -5.91607 -5.91512 -5.91351 -0.97827 -0.88018 -0.81636 -0.80789 -0.73220 -0.72848 -0.66592 -0.64586 -0.62504 -0.60390 -0.54242 -0.52955 -0.47630 -0.47472 -0.45123 -0.44556 -0.41204 -0.39524 -0.39338 -0.39119 -0.37672 -0.37467 -0.36983 -0.36114 -0.36060 -0.33640 -0.32776 -0.31761 -0.31154 -0.27397 -0.24751 -0.24308 -0.24169 -0.23483 -0.22928 -0.22780 -0.08386 -0.07468 -0.05135 -0.02038 -0.00154 0.00127 0.04774 0.07755 0.08560 0.09460 0.10398 0.11573 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|26 H 1S|2S 0.74106 1.22734 0.97828 1.00485 1.14260 0.61779 1.79807 1.79687 1.79504 0.20943 0.20786 0.21021 0.70834 0.70989 0.66584 0.54136 0.26524 0.47382 1.13285 0.85891 0.97804 1.01558 1.19371 0.91971 1.15422 0.48345 0.32761 0.46918 1.13285 0.85891 0.97808 1.01540 1.19325 0.91668 1.15778 0.48309 0.32557 0.47159 1.15969 0.83070 0.85951 0.87114 1.11505 0.96464 0.88515 0.50028 0.21220 0.32347 1.17446 0.81367 0.73746 0.72902 0.72993 0.94299 0.88100 0.00614 0.08310 0.25791 1.17443 0.81390 0.76164 0.37421 0.91609 0.90557 0.74522 -0.18718 -0.19709 0.18458 1.17443 0.81390 0.76166 0.37375 0.91618 0.90551 0.74526 -0.18668 -0.19764 0.18409 1.17444 0.81399 0.76301 0.36611 0.90870 0.92407 0.73468 -0.12971 -0.25464 0.19887 1.17438 0.81396 0.75026 0.57976 0.90355 0.93163 0.78438 0.16997 0.24018 0.25643 1.17438 0.81396 0.75025 0.57989 0.90361 0.93162 0.78438 0.16964 0.24014 0.25641 1.17418 0.81430 0.72312 0.72664 0.93808 0.85653 0.94307 0.21573 0.15795 0.24235 1.17417 0.81430 0.72303 0.72710 0.93787 0.85683 0.94315 0.21645 0.15817 0.24203 1.17419 0.81433 0.72345 0.73262 0.86758 0.93921 0.92831 0.14477 0.25139 0.23189 0.51548 0.23875 0.51548 0.23875 0.50688 0.25983 0.50179 0.21418 0.51304 0.26963 0.50172 0.21367 0.50692 0.25963 0.51302 0.26940 0.50967 0.26147 0.50969 0.26147 0.50570 0.25165 0.48700 0.18371 0.48701 0.18376 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 26 S O O N C C C C C C C C C H H H H H H H H H H H H H 0.906131 -0.533245 -0.533185 -0.721833 -0.355669 0.508637 0.509542 0.500476 -0.604497 -0.604274 -0.791937 -0.793110 -0.807732 0.245767 0.245769 0.233290 0.284030 0.217337 0.284607 0.233454 0.217573 0.228866 0.228848 0.242649 0.329282 0.329222 0.00000 -1.48950821e+00 -3.40911864e-03 1.06536508e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7860 -0.0087 2.7079 4.6547 -81.7696 -81.3197 -90.0797 -0.0742 12.6519 -0.0199 2.6201 3.0700 -5.6901 -0.0742 12.6519 -0.0199 -83.0519 -0.3140 -7.1231 -34.5799 -0.4284 44.1807 -8.6344 0.1529 8.8913 -0.0592 -2397.8011 -1057.1203 -283.8038 -1.0895 147.6372 -0.1756 0.4201 1.1238 0.9110 -614.0446 -441.7650 -227.7676 -0.1903 17.6691 0.6408 0 -953.0587139 7.225E-9 7.122E-5 1.9479727,2.28245,-4.2304227,-0.0551962,9.4064049,-0.0147665 C01 [X(C9H13N1O2S1)] -1.4895082 -0.0034091 1.0653651 @ -0.000415672 0.000012557 0.000150921 0.000063648 -0.000143254 -0.000046262 0.000073981 0.000145573 -0.000023764 0.000142385 -0.000051458 0.000048481 0.000255374 0.000032462 -0.000042772 -0.000009046 -0.000079946 -0.000104036 -0.000024364 0.000061012 -0.000044756 0.000039520 0.000008238 0.000002424 -0.000019039 0.000036279 0.000028357 -0.000002619 -0.000049722 0.000027707 -0.000014085 0.000055743 0.000020610 -0.000002461 -0.000057676 0.000000454 0.000008618 0.000000839 0.000001596 0.000001899 -0.000018004 0.000010604 0.000001811 0.000018291 0.000009623 -0.000010891 -0.000008535 -0.000000689 -0.000007525 -0.000017389 0.000000556 0.000008642 -0.000010918 -0.000002069 -0.000017892 0.000022614 -0.000001114 -0.000016127 0.000015948 0.000019479 0.000013997 0.000010379 0.000004924 0.000003049 0.000013969 0.000000624 0.000003042 -0.000014148 0.000000575 0.000004635 -0.000000217 0.000010849 -0.000022307 0.000049752 -0.000045354 -0.000058572 -0.000032390 -0.000026966 186.16679999999997 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5,4,2,3,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;;s6s8;s7s8;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000258545 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5,4,2,3,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;;s6s8;s7s8;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32742.inp" -scrdir="/scratch/" chk=000258545-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 000258545 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 32 16 16 14 12 12 12 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 14.0030740 12.0000000 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 1.0078250 0 0 0 2 0 0 0 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 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| 0.000410 0.000072 0.037427 0.007254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.638370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.4985794689 164 376 164 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 26 26 26 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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5,4,2,3,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;;s6s8;s7s8;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627770 0.000000 1.627751 2.799291 0.000000 1.857005 2.790549 2.791415 0.000000 1.919588 2.925582 2.926067 2.946028 0.000000 2.875483 4.174220 3.225735 3.716962 1.421082 0.000000 2.874050 3.226700 4.176562 3.704925 1.421068 2.509797 0.000000 4.728700 5.510222 5.512597 5.474702 2.809811 2.484238 2.484008 0.000000 4.183196 5.301212 4.619180 4.939150 2.410757 1.418434 2.845134 1.412954 0.000000 4.182284 4.618441 5.304240 4.930446 2.410895 2.845479 1.418327 1.412999 2.424087 0.000000 3.246278 4.777450 2.859411 3.908779 2.617823 1.519183 3.929377 3.844374 2.518387 4.361949 0.000000 3.242520 2.863535 4.779210 3.883165 2.617191 3.928925 1.519122 3.844439 4.361553 2.518627 5.231660 0.000000 6.244501 6.972765 6.975687 6.942798 4.326373 3.870006 3.869824 1.517125 2.549850 2.549880 5.062379 5.062713 0.000000 5.036228 6.265321 5.211440 5.720768 3.403965 2.161457 3.941564 2.172650 1.096600 3.420052 2.671308 5.457497 2.753362 0.000000 5.034820 5.211351 6.268936 5.707214 3.404103 3.941909 2.161452 2.172765 3.420089 1.096603 5.457897 2.671942 2.753516 4.329195 0.000000 3.105537 4.730100 2.701170 3.272411 2.931969 2.187006 4.273304 4.533275 3.296867 4.887516 1.104389 5.413624 5.801598 3.503978 5.960442 0.000000 3.222883 4.635771 2.380352 4.228487 3.006369 2.184728 4.358121 4.495365 3.232316 4.917617 1.101983 5.554649 5.719573 3.389771 6.001683 1.762475 0.000000 4.338232 5.857753 3.909837 4.878765 3.489774 2.154758 4.658411 3.975656 2.564701 4.801441 1.102714 6.063882 4.934425 2.246159 5.871107 1.787014 1.796255 0.000000 3.218729 2.377608 4.641813 4.202733 3.005827 4.357852 2.184594 4.495573 4.917461 3.232507 5.554704 1.101977 5.720059 6.001535 3.390248 5.789911 5.665520 6.459899 0.000000 3.100765 2.714059 4.726344 3.240038 2.930364 4.271547 2.186586 4.532450 4.885915 3.296615 5.412481 1.104463 5.801121 5.958756 3.504447 5.367585 5.788900 6.298022 1.762897 0.000000 4.334599 3.913465 5.859856 4.851874 3.489472 4.658454 2.154878 3.976399 4.801655 2.565461 6.064228 1.102694 4.935577 5.871357 2.247450 6.299406 6.460196 6.796468 1.796344 1.786883 0.000000 6.746078 7.330024 7.664972 7.301832 4.852506 4.631947 4.119430 2.180108 3.422140 2.716729 5.919812 5.069574 1.103830 3.743470 2.506043 6.556044 6.625964 5.863381 5.812647 5.778024 4.716758 0.000000 6.746390 7.662908 7.330129 7.306905 4.852401 4.118941 4.632212 2.180109 2.715869 3.422848 5.068172 5.920740 1.103816 2.504346 3.744719 5.777796 5.810683 4.714351 6.626590 6.556321 5.865409 1.788382 0.000000 6.680743 7.303065 7.310085 7.611956 4.809470 4.357086 4.355765 2.171342 3.079339 3.077778 5.500008 5.498745 1.107245 3.196738 3.194228 6.367684 5.986028 5.358991 5.984964 6.365920 5.358104 1.780474 1.780505 0.000000 2.376201 2.678301 3.459795 1.035251 3.604490 4.584112 4.076470 6.116469 5.753212 5.371537 4.903632 3.855665 7.572622 6.607874 6.006604 4.304225 5.164476 5.892210 4.090214 3.017048 4.773876 7.825475 8.023858 8.234989 0.000000 2.376497 3.463326 2.679525 1.035240 3.600216 4.082299 4.570116 6.111109 5.374088 5.740886 3.876743 4.879786 7.567158 6.013937 6.591421 3.041873 4.117069 4.796034 5.143983 4.272998 5.865919 8.012477 7.823288 8.232335 1.716828 0.000000 C9H13NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,9,10,8,6,7,5,4,2,3,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;;s6s8;s7s8;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1608829 0.5063578 0.3900638 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= 5886 NPrTT= 29231 LenC2= 5495 LenP2D= 18209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.89D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.437403958107 -952.010223809151 0.427180148956 -952.496011130722 -0.485787321570 -952.796411679920 -0.300400549198 -953.028780801023 -0.232369121103 -953.050584271572 -0.021803470549 -953.057930781697 -0.007346510125 -953.058648955279 -0.000718173582 -953.058734006150 -0.000085050871 -953.058787153304 -0.000053147154 -953.058790798183 -0.000003644879 -953.058717037046 0.000073761137 -953.058717072494 -0.000000035448 -953.058717229722 -0.000000157229 -953.058717435315 -0.000000205593 -953.058717488488 -0.000000053173 -953.058717490201 -0.000000001713 -953.058717490681 -0.000000000479 -953.058717490753 -0.000000000072 -953.058717490784 -0.000000000031 -953.058717491 20 9.492850324092e+02 -4.096101827686e+03 1.265259498317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 3.29D+02 8.42D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 2.27D+02 4.31D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 4.56D-01 1.40D-01. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 1.83D-04 1.44D-03. 51 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 3.08D-08 1.70D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 2.94D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 1.84D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.257 -0.025 148.528 3.118 0.031 87.144 310.445 0.086 336.595 -9.284 0.299 174.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1145.100S 2018-02-22T01:52:01.000+01:00 -88.30605 -18.76333 -18.76329 -14.02895 -9.96015 -9.94568 -9.94563 -9.93462 -9.91735 -9.91734 -9.90568 -9.89633 -9.89631 -7.89644 -5.91607 -5.91512 -5.91351 -0.97827 -0.88018 -0.81636 -0.80789 -0.73220 -0.72848 -0.66592 -0.64587 -0.62504 -0.60390 -0.54242 -0.52955 -0.47630 -0.47472 -0.45123 -0.44556 -0.41204 -0.39524 -0.39338 -0.39119 -0.37672 -0.37467 -0.36983 -0.36114 -0.36060 -0.33640 -0.32776 -0.31761 -0.31154 -0.27397 -0.24751 -0.24308 -0.24169 -0.23483 -0.22928 -0.22780 -0.08386 -0.07468 -0.05135 -0.02038 -0.00154 0.00127 0.04774 0.07755 0.08560 0.09460 0.10398 0.11573 0.12429 0.12918 0.13747 0.14884 0.15280 0.15517 0.15877 0.16864 0.17307 0.18457 0.19517 0.22994 0.23558 0.24783 0.25136 0.25716 0.26418 0.27583 0.29040 0.30411 0.30447 0.31586 0.32980 0.34982 0.35903 0.36460 0.37725 0.37995 0.39270 0.40858 0.41448 0.42997 0.43046 0.43778 0.43977 0.44555 0.46943 0.48656 0.51968 0.52245 0.54129 0.56841 0.58151 0.59864 0.61117 0.62284 0.62953 0.65989 0.68845 0.73566 0.74869 0.76420 0.78640 0.80000 0.83262 0.84711 0.87410 0.87530 0.88855 0.89841 0.92354 0.94713 0.96899 0.99650 1.01918 1.02186 1.05781 1.07962 1.09745 1.10718 1.11852 1.12721 1.14167 1.17967 1.20506 1.26076 1.26665 1.28499 1.31012 1.39840 1.43894 1.56257 5.05043 5.07809 5.12315 7.36736 22.28137 22.53152 22.58306 22.61684 22.63250 22.63644 22.67975 22.69322 22.79413 31.39274 41.42969 41.45914 191.60677 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 26 S O O N C C C C C C C C C H H H H H H H H H H H H H 0.906172 -0.533249 -0.533187 -0.721828 -0.355728 0.508636 0.509543 0.500502 -0.604501 -0.604280 -0.791946 -0.793118 -0.807732 0.245771 0.245773 0.233295 0.284033 0.217340 0.284609 0.233458 0.217576 0.228866 0.228848 0.242648 0.329280 0.329220 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 C C C C C C C C C 0.906172 -0.533249 -0.533187 -0.063328 -0.355728 0.508636 0.509543 0.500502 -0.358730 -0.358507 -0.057279 -0.057475 -0.107369 0.00000 -1.47624323e+00 -5.84957632e-03 1.08364204e+00 1.76256690e+02 -2.52961769e-02 1.48528058e+02 3.11801431e+00 3.08246286e-02 8.71441638e+01 -87.3778 -10.8353 -3.6017 0.0006 0.0018 0.0022 8.5673 30.3151 49.2078 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 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|A|A|A -87.3755 30.1817 49.1369 59.0340 148.6204 158.0738 172.6749 187.3813 195.6964 223.4338 232.6020 237.6642 289.5446 293.8003 294.4391 327.6269 368.3620 418.6096 480.0020 506.5341 522.6175 533.5426 541.7499 565.7652 578.9848 728.5613 798.9157 817.9267 869.7184 896.1832 898.6115 931.5077 942.4116 984.2795 1018.5347 1029.3108 1042.4582 1044.9831 1047.1777 1055.4481 1067.2275 1193.4394 1263.1595 1311.0601 1349.7796 1397.0853 1398.8597 1400.3889 1410.0376 1418.0876 1456.1938 1460.1869 1473.5101 1474.3004 1475.3487 1481.0735 1537.1463 1591.4591 1597.6040 2979.3570 2998.2297 2998.6997 3061.6724 3083.3514 3083.9129 3090.1697 3102.9383 3103.4123 3126.7156 3129.8235 3349.7595 3513.3355 1.9607 1.0145 2.6003 3.8780 3.1534 1.4424 1.5059 2.1374 3.5195 2.2370 5.1605 3.0579 2.9357 7.3165 2.9632 2.9458 5.5721 7.3017 5.3775 3.1173 3.7767 3.6184 4.7133 3.5338 4.0627 3.1232 4.1702 1.9109 1.3065 1.5047 2.8555 2.7606 3.1665 6.9462 1.6295 1.6882 1.4989 1.5411 1.5168 1.6552 1.5524 1.4442 1.4468 7.3693 5.5674 1.7563 1.3437 1.7982 1.3133 1.5904 1.0659 1.0859 1.0566 1.0937 1.1454 1.1632 1.0853 7.2304 5.2043 1.0386 1.0373 1.0372 1.0950 1.0971 1.0971 1.1001 1.0999 1.0999 1.0911 1.0921 1.0416 1.0989 0.0088 0.0005 0.0037 0.0080 0.0410 0.0212 0.0265 0.0442 0.0794 0.0658 0.1645 0.1018 0.1450 0.3721 0.1514 0.1863 0.4455 0.7539 0.7300 0.4712 0.6078 0.6069 0.8150 0.6664 0.8024 0.9768 1.5682 0.7532 0.5823 0.7120 1.3585 1.4113 1.6570 3.9649 0.9960 1.0539 0.9597 0.9915 0.9800 1.0864 1.0418 1.2119 1.3601 7.4631 5.9762 2.0197 1.5492 2.0777 1.5384 1.8843 1.3317 1.3641 1.3516 1.4006 1.4689 1.5034 1.5109 10.7895 7.8262 5.4319 5.4937 5.4953 6.0478 6.1452 6.1473 6.1892 6.2393 6.2411 6.2850 6.3028 6.8861 7.9917 19.7869 0.8231 20.6180 1.0406 6.4790 0.0445 0.6254 0.6217 0.9560 0.6061 5.8904 4.5712 0.1362 1.8595 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