Gaussian 09 GINC-KIMIK2033 CBGUSER 000299061 EM64L-G09RevD.01 20-Apr-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 198.17749999999995 0 1 AuxInfo=1/0/N:12,13,14,9,10,7,8,6,5,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1s3s4;s4;s4;s2;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8694.inp" -scrdir="/scratch/" chk=000299061.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 000299061 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 32 16 16 14 12 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 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 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 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 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 13 14 14 14 5 11 6 14 11 11 12 13 7 8 9 10 9 15 10 16 17 18 19 20 21 22 23 24 25 26 27 1.7531 1.8156 1.3746 1.4489 1.2115 1.3752 1.4772 1.4815 1.3956 1.4038 1.401 1.4136 1.3988 1.0954 1.3889 1.092 1.0845 1.0873 1.1023 1.1068 1.1058 1.1087 1.1023 1.1021 1.0937 1.0979 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 11 12 1 1 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 3 4 4 4 19 19 20 4 4 4 22 22 23 2 2 2 25 25 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 14 12 13 13 7 8 8 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 104.0773 117.9771 123.0987 119.5203 117.3479 121.6457 116.7901 121.5125 125.5296 112.4595 122.0109 119.7256 120.5268 119.7342 119.5427 120.6693 119.7879 118.5156 121.7533 119.7299 118.6814 119.4628 121.8542 122.373 112.4279 125.1749 110.8492 111.0568 111.2622 107.329 107.6087 108.5782 110.2135 110.6121 110.8705 107.8242 107.9486 109.281 110.2982 101.7392 110.3145 111.0408 111.9901 111.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 14 14 6 6 6 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 8 8 1 1 7 7 2 2 10 10 2 2 9 9 5 5 15 15 5 5 16 16 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 11 11 6 6 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 3 4 9 10 25 26 27 1 3 1 3 19 20 21 19 20 21 22 23 24 22 23 24 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 18 -48.6009 133.9767 17.2552 -164.4496 0.9025 -179.0769 -62.5693 179.5362 61.6697 1.2118 179.4503 -176.6384 1.6001 176.0993 56.8795 -64.1945 -6.0067 -125.2265 113.6995 -1.4907 -120.633 117.9702 -179.4632 61.3945 -60.0023 -176.5242 4.8163 0.7768 -177.8827 176.1231 -3.8033 -1.3031 178.7706 179.5968 -0.7977 -0.4256 179.1798 179.8873 0.3317 -0.0929 -179.6486 0.0857 -179.528 178.7559 -0.8578 0.9404 -179.5151 -179.1326 0.4119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5809 LenP2D= 18846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.07D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00578 0.00619 0.00926 0.00999 0.01050 0.01959 0.01988 0.02017 0.02055 0.02081 0.02091 0.02107 0.02129 0.02146 0.02152 0.02178 0.06058 0.07080 0.07269 0.07510 0.07658 0.09957 0.10596 0.14268 0.15681 0.15884 0.15985 0.16000 0.16000 0.16014 0.16023 0.16062 0.16101 0.16198 0.16301 0.16826 0.17807 0.19904 0.22153 0.23145 0.23957 0.24411 0.25067 0.25355 0.25976 0.27390 0.28319 0.32525 0.32676 0.33101 0.33323 0.33400 0.33434 0.33585 0.33954 0.34033 0.34377 0.34466 0.34598 0.34926 0.35159 0.35298 0.36268 0.37761 0.39193 0.41476 0.42016 0.44957 0.45881 0.46090 0.49702 0.52210 0.54398 0.90728 RFO step: Lambda=-4.50751124D-08. 1 2 0.00141476 0.00000094 0.00000068 0.00000023 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 R27 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 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 3.47037 3.61991 2.65118 2.76816 2.37264 2.61024 2.78021 2.79132 2.66496 2.67748 2.67921 2.67970 2.66974 2.06584 2.65851 2.06853 2.06695 2.06727 2.08825 2.08151 2.09289 2.07843 2.09075 2.09153 2.09296 2.07841 2.09267 1.74745 2.05090 2.18008 2.06879 2.03288 2.11903 2.06843 2.09467 2.17407 2.01087 2.09825 2.09934 2.09244 2.09130 2.09626 2.09273 2.09419 2.08633 2.11719 2.07967 2.09142 2.07413 2.11758 2.12475 1.97563 2.18234 1.90316 1.93303 1.94901 1.88551 1.89376 1.89790 1.89851 1.92551 1.92692 1.90516 1.90824 1.89933 1.94307 1.83485 1.94285 1.91433 1.91236 1.91497 -1.08363 2.10738 0.21167 -2.96127 0.01391 -3.12655 -1.08170 3.12987 1.05760 0.04120 -3.13296 -3.04051 0.06852 2.50347 0.43088 -1.68712 -0.69690 -2.76949 1.39569 -0.00385 -2.09310 2.09004 -3.09058 1.10335 -0.99669 -3.09340 0.06381 -0.00196 -3.12793 3.08200 -0.06267 -0.01089 3.12762 3.13571 -0.00628 -0.00707 3.13413 3.13485 0.00475 -0.00566 -3.13576 0.01086 -3.13034 3.13684 -0.00436 0.01463 -3.13875 -3.12388 0.00593 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00000 -0.00004 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00013 0.00002 -0.00015 -0.00002 -0.00007 0.00009 -0.00002 -0.00003 0.00004 -0.00005 0.00002 0.00002 -0.00005 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00017 0.00017 0.00000 0.00005 -0.00005 -0.00004 -0.00005 0.00004 0.00005 0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00021 0.00026 0.00109 0.00082 -0.00005 -0.00007 0.00004 0.00004 0.00005 0.00024 -0.00005 0.00027 -0.00002 -0.00248 -0.00243 -0.00243 -0.00251 -0.00245 -0.00246 0.00015 0.00014 0.00016 0.00017 0.00016 0.00018 0.00006 0.00008 0.00001 0.00004 -0.00007 -0.00008 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00005 -0.00032 0.00006 -0.00005 0.00004 0.00009 0.00006 -0.00012 -0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00010 -0.00001 -0.00006 -0.00011 0.00013 0.00015 -0.00017 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00009 0.00015 -0.00024 -0.00016 -0.00006 0.00019 -0.00003 0.00003 0.00002 -0.00001 0.00005 0.00005 -0.00005 -0.00003 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00102 0.00106 -0.00003 0.00011 -0.00049 -0.00046 0.00043 0.00041 0.00043 -0.00043 -0.00027 0.00043 0.00059 0.00142 0.00159 0.00148 0.00057 0.00074 0.00062 -0.00042 -0.00037 -0.00043 0.00038 0.00042 0.00037 -0.00002 0.00016 -0.00006 0.00012 0.00006 -0.00008 0.00009 -0.00005 0.00003 -0.00006 0.00000 -0.00009 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00011 -0.00016 -0.00007 -0.00007 -0.00007 0.00007 0.00007 0.00010 -0.00038 0.00008 -0.00007 0.00001 0.00007 0.00002 -0.00012 -0.00007 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00007 0.00001 0.00007 -0.00009 -0.00002 0.00013 -0.00024 0.00010 -0.00002 -0.00003 0.00006 -0.00008 0.00004 0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00008 0.00032 -0.00025 -0.00011 -0.00011 0.00015 -0.00008 0.00007 0.00007 -0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00124 0.00132 0.00106 0.00093 -0.00053 -0.00053 0.00046 0.00045 0.00048 -0.00018 -0.00032 0.00071 0.00057 -0.00106 -0.00083 -0.00095 -0.00194 -0.00171 -0.00183 -0.00027 -0.00023 -0.00027 0.00055 0.00058 0.00055 0.00004 0.00025 -0.00005 0.00015 -0.00001 -0.00016 0.00007 -0.00008 0.00000 -0.00008 -0.00001 -0.00009 0.00002 0.00001 0.00002 0.00002 0.00002 0.00010 -0.00018 -0.00011 -0.00005 -0.00005 0.00009 0.00009 3.47047 3.61952 2.65125 2.76809 2.37264 2.61030 2.78024 2.79121 2.66489 2.67748 2.67919 2.67967 2.66977 2.06582 2.65855 2.06851 2.06694 2.06726 2.08824 2.08147 2.09291 2.07845 2.09074 2.09155 2.09296 2.07842 2.09268 1.74752 2.05091 2.18015 2.06870 2.03285 2.11916 2.06820 2.09477 2.17405 2.01084 2.09830 2.09926 2.09248 2.09134 2.09622 2.09274 2.09422 2.08634 2.11718 2.07967 2.09136 2.07416 2.11760 2.12467 1.97595 2.18209 1.90305 1.93293 1.94916 1.88543 1.89383 1.89797 1.89850 1.92552 1.92697 1.90513 1.90822 1.89933 1.94311 1.83485 1.94288 1.91432 1.91233 1.91494 -1.08240 2.10869 0.21274 -2.96035 0.01337 -3.12708 -1.08124 3.13032 1.05809 0.04101 -3.13328 -3.03980 0.06909 2.50240 0.43005 -1.68808 -0.69884 -2.77120 1.39386 -0.00411 -2.09334 2.08977 -3.09003 1.10393 -0.99615 -3.09336 0.06406 -0.00201 -3.12777 3.08199 -0.06283 -0.01082 3.12755 3.13571 -0.00636 -0.00707 3.13404 3.13486 0.00477 -0.00564 -3.13574 0.01088 -3.13025 3.13665 -0.00447 0.01458 -3.13880 -3.12378 0.00602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.005215 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.356101e-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 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 13 14 14 14 5 11 6 14 11 11 12 13 7 8 9 10 9 15 10 16 17 18 19 20 21 22 23 24 25 26 27 1.8364 1.9156 1.4029 1.4648 1.2555 1.3813 1.4712 1.4771 1.4102 1.4169 1.4178 1.418 1.4128 1.0932 1.4068 1.0946 1.0938 1.094 1.1051 1.1015 1.1075 1.0999 1.1064 1.1068 1.1075 1.0998 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 11 11 12 1 1 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 3 4 4 4 19 19 20 4 4 4 22 22 23 2 2 2 25 25 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 14 12 13 13 7 8 8 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.1218 117.5078 124.9094 118.5327 116.4752 121.4112 118.5126 120.0157 124.565 115.2142 120.2208 120.2834 119.888 119.8225 120.1066 119.9048 119.9884 119.5377 121.3061 119.1562 119.8293 118.8388 121.3286 121.739 113.1953 125.0389 109.0432 110.7546 111.6701 108.0317 108.5046 108.7415 108.7764 110.3237 110.4047 109.1577 109.3339 108.8233 111.3296 105.1294 111.3174 109.6831 109.57 109.7198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 5 5 14 14 6 6 6 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 8 8 1 1 7 7 2 2 10 10 2 2 9 9 5 5 15 15 5 5 16 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 11 11 6 6 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 3 4 9 10 25 26 27 1 3 1 3 19 20 21 19 20 21 22 23 24 22 23 24 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 -62.0875 120.7437 12.128 -169.6684 0.7969 -179.1381 -61.9771 179.3282 60.5961 2.3605 -179.5055 -174.2081 3.9259 143.4381 24.6877 -96.665 -39.9296 -158.68 79.9673 -0.2203 -119.926 119.7504 -177.077 63.2174 -57.1063 -177.2388 3.6563 -0.112 -179.2169 176.5857 -3.5909 -0.6237 179.1997 179.6632 -0.3597 -0.4048 179.5723 179.6136 0.2723 -0.3245 -179.6658 0.622 -179.3556 179.7275 -0.2501 0.8384 -179.8371 -178.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.17749999999995 AuxInfo=1/0/N:12,13,14,9,10,7,8,6,5,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1s3s4;s4;s4;s2;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.875486 0.000000 2.668249 6.296219 0.000000 2.663199 7.980030 2.297452 0.000000 1.753075 4.128106 2.995198 4.040598 0.000000 4.510359 1.374575 5.027391 6.633649 2.759661 0.000000 2.754656 3.706032 2.881928 4.574159 1.395573 2.406326 0.000000 2.694856 3.603040 4.223726 5.055309 1.403776 2.410798 2.442574 0.000000 4.046666 2.467874 4.069453 5.912974 2.416628 1.400980 1.398779 2.822990 0.000000 3.996192 2.317834 5.112180 6.289143 2.412966 1.413597 2.818253 1.388919 2.461821 0.000000 1.815600 6.660182 1.211490 1.375170 2.813898 5.316443 3.211284 3.966167 4.542442 5.102369 0.000000 2.908290 8.661153 3.640854 1.477203 4.576553 7.303668 5.407997 5.367481 6.760203 6.719390 2.508357 0.000000 4.077487 8.984056 2.819109 1.481464 5.270928 7.680155 5.565807 6.335887 6.839915 7.480038 2.468498 2.527360 0.000000 6.788413 1.448866 6.784378 8.709604 5.054674 2.420174 4.268068 4.825818 2.871857 3.662916 7.347002 9.544644 9.575311 0.000000 2.925411 4.617806 2.355446 4.219966 2.168033 3.402640 1.095359 3.433976 2.162460 3.913377 2.893379 5.214504 5.034941 4.944799 0.000000 2.822318 4.468516 4.743363 5.105193 2.174101 3.405514 3.430635 1.091953 3.914853 2.151362 4.243547 5.141489 6.455629 5.781684 4.333419 0.000000 4.907109 2.777501 4.495820 6.535048 3.398187 2.176701 2.153432 3.907402 1.084492 3.449878 5.164383 7.505497 7.309221 2.596607 2.479922 4.999200 0.000000 4.862928 2.494616 6.112624 7.159635 3.413029 2.166212 3.905112 2.169183 3.434867 1.087305 6.044058 7.476664 8.372968 3.942837 5.000253 2.505353 4.334743 0.000000 4.008011 9.714740 4.430394 2.134511 5.655919 8.363320 6.453126 6.421912 7.804632 7.770919 3.409243 1.102261 2.568945 10.586862 6.200151 6.145083 8.519864 8.502631 0.000000 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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|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|V|V|V|V|V|V|V -88.08247 -18.78695 -18.74083 -14.03873 -10.00854 -9.95736 -9.94535 -9.93564 -9.93063 -9.92027 -9.90350 -9.90028 -9.89906 -9.89569 -7.68763 -5.71050 -5.70444 -5.69738 -0.98269 -0.97806 -0.86451 -0.78873 -0.72977 -0.68466 -0.67604 -0.66015 -0.64288 -0.60702 -0.55671 -0.52905 -0.49779 -0.47939 -0.45725 -0.43340 -0.42920 -0.41925 -0.41879 -0.40125 -0.39234 -0.37660 -0.37094 -0.36919 -0.36157 -0.35841 -0.35123 -0.34381 -0.33556 -0.31637 -0.29870 -0.28121 -0.27612 -0.23186 -0.22244 -0.21090 -0.20802 -0.17741 -0.03217 -0.02600 -0.00223 0.04183 0.04627 0.05420 0.07793 0.09123 0.09682 0.10353 0.11428 0.12239 0.14024 0.14687 0.14878 0.15199 0.16352 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5.141182 2.179941 3.437474 3.439054 1.094620 3.925986 2.171805 4.182034 5.381781 6.417539 5.858268 4.341015 0.000000 5.006334 2.790815 4.647650 6.668722 3.432247 2.194994 2.167471 3.925071 1.093780 3.457471 5.310227 7.650815 7.409826 2.586299 2.489320 5.019553 0.000000 4.988951 2.562308 5.912199 7.199851 3.447129 2.168883 3.921771 2.185467 3.440787 1.093952 6.009916 7.710549 8.312507 4.023948 5.014937 2.522778 4.352249 0.000000 4.002412 9.739564 4.394586 2.108688 5.655770 8.374768 6.518291 6.369655 7.847227 7.721514 3.339343 1.105053 2.631101 10.609834 6.330485 6.053464 8.586967 8.416100 0.000000 2.503404 8.415524 3.935263 2.127510 4.255476 7.037206 5.274782 4.910726 6.600461 6.307399 2.693902 1.101486 3.420114 9.361426 5.238024 4.564678 7.429205 6.996772 1.785488 0.000000 3.455125 9.436468 4.248912 2.143462 5.234227 8.034981 5.911556 6.201860 7.317492 7.549910 3.121774 1.107510 2.962830 10.188623 5.537043 6.071313 7.964104 8.371647 1.795711 1.795483 0.000000 4.394031 8.536894 2.328851 2.106506 5.204290 7.309108 5.337941 6.233730 6.450755 7.215534 2.496852 3.426811 1.099857 9.000474 4.857060 6.476552 6.834344 8.099496 3.670578 4.214777 3.882385 0.000000 4.808904 9.590375 3.562707 2.130991 5.971535 8.319994 6.469882 6.800327 7.655619 7.940375 3.187703 2.813537 1.106376 10.252782 6.152894 6.752905 8.209233 8.703516 2.499916 3.674590 3.447830 1.797894 0.000000 4.742784 9.789981 3.597082 2.132323 6.027221 8.474476 6.291784 7.130321 7.569154 8.282114 3.187848 2.769711 1.106792 10.300614 5.708231 7.246083 7.985903 9.181653 2.877968 3.823918 2.813256 1.800198 1.799791 0.000000 6.923223 2.133697 6.932601 8.902578 5.187302 2.781199 4.227484 5.135986 2.877192 4.101609 7.528111 9.780501 9.724791 1.107545 4.754755 6.141440 2.382439 4.530052 10.716794 9.409391 10.112796 9.165101 10.473114 10.337849 0.000000 7.933497 2.048523 7.795512 9.835388 6.106103 3.328241 5.365547 5.716192 3.959555 4.430157 8.458637 10.753689 10.612542 1.099849 6.054123 6.601241 3.680066 4.489089 11.598371 10.337450 11.230780 10.008319 11.232658 11.348730 1.804689 0.000000 6.927635 2.133431 6.321424 8.498746 5.171084 2.771168 4.217595 5.115296 2.868292 4.086485 7.133186 9.556425 9.130601 1.107395 4.744598 6.114873 2.377326 4.513890 10.388661 9.287767 10.023890 8.440756 9.781956 9.839889 1.809593 1.804972 0.000000 1.7308040 0.2489897 0.2298102 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5774 LenP2D= 18638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.69D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -990.967785003943 -990.753009358002 0.214775645941 -991.143756155638 -0.390746797636 -991.192377523483 -0.048621367845 -991.245900498547 -0.053522975064 -991.252814453172 -0.006913954625 -991.253467883696 -0.000653430523 -991.253500880440 -0.000032996744 -991.253508555335 -0.000007674895 -991.253578104077 -0.000069548743 -991.253576911825 0.000001192253 -991.253578501906 -0.000001590082 -991.253578490748 0.000000011159 -991.253578536946 -0.000000046198 -991.253578539161 -0.000000002215 -991.253578539242 -0.000000000082 -991.253578539246 -0.000000000004 -991.253578539240 0.000000000006 -991.253578539 18 9.880884592065e+02 -4.261698940386e+03 1.316845667731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.96712346e-01 -1.29925131e-01 -2.80834421e-02 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023981569 0.033661360 -0.022801837 -0.012781416 0.003402899 0.003582612 -0.029140826 -0.063388772 0.025912400 0.018000578 0.000731482 0.002190795 -0.008761862 -0.006668046 0.004141992 -0.000795470 0.012484048 0.003039093 0.001847471 -0.011392475 -0.004693078 -0.000021336 0.009016013 0.001811852 -0.002006981 -0.003012447 0.000872329 0.000115946 -0.002162628 -0.001020099 0.032087480 0.036051672 -0.010379881 -0.001311750 0.003271403 0.000073518 -0.006438948 -0.004782636 0.000969473 -0.007700062 0.010412816 0.004226206 -0.001468916 0.002817603 -0.000320657 0.002297370 0.001076817 -0.000129838 -0.002808625 -0.005472012 -0.000730976 -0.003216103 0.001980744 0.001330668 -0.000490302 -0.004189742 0.001458335 -0.000443723 -0.000811950 -0.001360156 -0.000178609 0.001059410 -0.000411423 -0.000485072 0.005693631 -0.002523229 0.001502726 0.001956849 0.001192015 0.002292818 0.000381179 -0.002062580 -0.001241048 -0.006358665 -0.006695674 -0.003884453 -0.007301064 -0.000844759 0.001049541 -0.008457489 0.003172900 0.063388772 0.012139973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.267736686915 -991.267820482736 -0.000083795821 -991.267819583504 0.000000899233 -991.267820947314 -0.000001363811 -991.267837942066 -0.000016994751 -991.267837743611 0.000000198454 -991.267838034118 -0.000000290506 -991.267838115572 -0.000000081454 -991.267838150294 -0.000000034722 -991.267838150757 -0.000000000463 -991.267838150808 -0.000000000051 -991.267838150813 -0.000000000005 -991.267838151 12 9.873044609206e+02 -4.226814104646e+03 1.299881686761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V -88.086816 -18.791256 -18.745542 -14.046311 -10.015314 -9.963708 -9.949609 -9.938588 -9.932180 -9.928160 -9.908873 -9.907608 -9.905211 -9.901789 -7.688140 -5.711221 -5.706137 -5.697910 -0.966756 -0.959519 -0.865960 -0.779361 -0.712714 -0.680108 -0.672152 -0.660655 -0.641189 -0.607949 -0.553057 -0.526366 -0.498847 -0.477734 -0.451202 -0.432106 -0.428028 -0.417322 -0.411192 -0.402902 -0.393929 -0.376803 -0.369959 -0.369145 -0.362223 -0.353384 -0.347411 -0.343879 -0.330923 -0.316396 -0.298956 -0.278035 -0.275273 -0.228767 -0.219255 -0.213177 -0.209477 -0.185482 -0.037233 -0.034346 -0.014183 0.015577 0.022231 0.045484 0.074699 0.092321 0.095205 0.097675 0.107274 0.111929 0.135710 0.148276 0.149861 0.155564 0.158135 0.163367 0.169691 0.171512 0.178075 0.193036 0.197076 0.206875 0.211742 0.217831 0.232753 0.239695 0.251082 0.259499 0.275899 0.288407 0.292284 0.298117 0.302193 0.307188 0.320303 0.331987 0.339998 0.358525 0.365517 0.369463 0.374320 0.393339 0.396001 0.402549 0.409734 0.425417 0.426685 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-0.06043 0.06097 -0.12362 0.06624 0.06096 0.18366 -0.00728 -0.12116 0.11820 -0.16655 0.04645 -0.00215 0.00010 0.04624 0.22242 0.06603 0.02831 -0.12937 -0.17806 -0.03668 0.07642 0.17393 -0.05197 0.01149 -0.26115 -0.18873 0.24251 0.09233 -0.04865 -0.06669 -0.08161 -0.09781 -0.07075 -0.03101 0.09125 0.35477 0.37499 0.21657 0.32912 -0.01607 -0.87283 -0.70192 0.12825 -1.18853 0.11505 -0.13104 0.10911 -0.08789 0.06835 -0.13342 -0.72616 -0.48810 -0.93335 -0.88536 1.15122 0.38006 -0.85459 -0.36789 0.16929 -0.20293 0.00957 -0.11906 0.00561 0.01630 -0.34061 -0.01268 -0.17341 0.00993 0.41047 -0.00227 0.00056 0.00772 -0.01101 -0.00060 0.00152 -0.18078 -0.00087 -0.00361 0.00023 -0.01526 -0.00555 -0.02126 -0.01239 -0.00158 0.00706 0.04748 -0.00196 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74106 1.22732 0.97820 1.00737 1.07619 0.86325 1.78992 1.80155 1.80361 0.21194 0.21050 0.21051 0.59356 0.73709 0.75927 0.35902 0.71819 0.81278 1.13233 0.85936 0.94556 0.90125 1.03138 1.11322 1.28415 0.24044 0.29785 0.46211 1.13253 0.85917 0.97529 0.85614 1.21673 1.07082 1.08794 0.37378 0.28817 0.36139 1.15917 0.83119 0.82072 0.66257 0.94035 1.00901 1.12971 0.04680 0.16348 0.33944 1.17440 0.81408 0.74146 0.60930 0.81709 0.91925 0.84301 0.01957 0.04391 0.18949 1.17449 0.81405 0.77839 0.31276 0.76159 0.94053 0.82168 -0.01390 -0.07634 0.15433 1.17442 0.81402 0.75848 0.52462 0.90476 0.90931 0.78650 -0.01768 0.08367 0.22297 1.17442 0.81407 0.75690 0.52393 0.90599 0.91675 0.78052 -0.01367 0.17959 0.18630 1.17431 0.81415 0.74732 0.52205 0.90588 0.91001 0.82258 0.05048 0.16014 0.24387 1.17435 0.81413 0.75082 0.53262 0.91190 0.89796 0.81786 0.07649 0.12552 0.23707 1.17460 0.81430 0.78423 0.37168 0.84896 0.83191 0.78452 0.06227 0.13530 0.17587 1.17425 0.81443 0.73413 0.70158 0.91592 0.85129 0.92455 0.16552 0.13710 0.18706 1.17426 0.81439 0.73386 0.70228 0.90497 0.86561 0.91552 0.17308 0.15364 0.17874 1.17435 0.81432 0.74828 0.68739 0.90891 0.76710 0.95900 0.19428 0.09489 0.19028 0.51339 0.23125 0.51425 0.23601 0.51527 0.24356 0.51122 0.23711 0.51075 0.26256 0.50836 0.23128 0.50971 0.24977 0.50485 0.21743 0.51065 0.25758 0.51076 0.26126 0.51171 0.26725 0.51310 0.24226 0.51151 0.26461 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 27 S O O N C C C C C C C C C C H H H H H H H H H H H H H 0.098663 -0.267658 -0.221967 -0.102435 -0.171561 0.332430 -0.161067 -0.224789 -0.350784 -0.338714 0.016357 -0.605827 -0.616351 -0.538802 0.255361 0.249738 0.241169 0.251672 0.226692 0.260353 0.240513 0.277720 0.231765 0.227980 0.221034 0.244633 0.223875 0.00000 7.86583391e-01 -2.83547497e-01 -2.15717844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9993 -0.7207 -0.5483 2.1948 -57.9383 -85.6840 -93.8933 9.0551 0.6891 3.7751 21.2336 -6.5121 -14.7214 9.0551 0.6891 3.7751 27.2019 23.0814 70.3380 -31.5458 -42.6095 16.4979 -11.5891 2.6251 22.5224 -4.6610 -4279.4563 -665.8956 -344.3233 163.7711 93.7506 -20.2238 61.9958 88.1274 50.5232 -889.1511 -918.1830 -167.9881 9.7178 21.2317 -8.5759 0 -991.2678382 7.414E-9 2.319E-5 15.78664,-4.8416116,-10.9450284,6.7322332,0.5123589,2.8066988 C01 [X(C10H13N1O2S1)] 0.7865834 -0.2835475 -0.2157178 @ 0.000022415 -0.000030321 0.000017772 -0.000034493 -0.000028218 0.000021990 0.000015638 0.000002243 -0.000011927 0.000041726 -0.000024239 0.000103126 -0.000052562 -0.000039683 0.000009449 0.000051818 0.000009184 -0.000020410 0.000025779 0.000018474 -0.000006047 0.000027827 0.000017887 -0.000010945 -0.000014733 0.000000057 0.000005468 -0.000030372 -0.000005007 0.000006348 -0.000044483 0.000056761 -0.000045776 0.000012775 -0.000007316 -0.000052344 -0.000023028 0.000026377 -0.000032280 0.000011608 0.000031603 -0.000008453 0.000002249 0.000000171 0.000006497 -0.000000093 -0.000007441 -0.000000820 0.000000306 0.000002769 0.000003875 0.000002114 -0.000000913 -0.000001432 -0.000017527 -0.000005479 0.000005975 0.000000521 -0.000005067 0.000013056 0.000010013 0.000009302 -0.000010025 -0.000004704 -0.000006422 0.000002237 -0.000002586 -0.000002458 -0.000000419 0.000003665 -0.000005926 0.000001108 0.000000350 -0.000004520 0.000002015 -0.000000884 -0.000000195 -0.000000371 -0.000003340 -0.000001622 0.000002334 198.17749999999995 AuxInfo=1/0/N:12,13,14,9,10,7,8,6,5,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1s3s4;s4;s4;s2;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000299061 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:12,13,14,9,10,7,8,6,5,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1s3s4;s4;s4;s2;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9621.inp" -scrdir="/scratch/" chk=000299061-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 000299061 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 32 16 16 14 12 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 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 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 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| 0.000180 0.000046 0.106055 0.032890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.571040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.3601161838 174 400 174 56 56 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 27 27 27 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 0 198.17749999999995 AuxInfo=1/0/N:12,13,14,9,10,7,8,6,5,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1s3s4;s4;s4;s2;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.056006 0.000000 2.788584 6.249832 0.000000 2.767966 8.101027 2.340022 0.000000 1.836440 4.222731 3.006136 4.139798 0.000000 4.657852 1.402942 4.992513 6.744201 2.822951 0.000000 2.839152 3.762296 3.055879 4.719357 1.410238 2.445592 0.000000 2.804304 3.684068 4.085626 5.117900 1.416861 2.444298 2.448535 0.000000 4.153257 2.497054 4.153791 6.036382 2.448276 1.417775 1.412765 2.831439 0.000000 4.123237 2.382032 4.966252 6.353228 2.446699 1.418036 2.828024 1.406822 2.458612 0.000000 1.915572 6.743245 1.255545 1.381277 2.877217 5.390657 3.366983 3.952941 4.660385 5.101043 0.000000 3.029445 8.911461 3.696000 1.471225 4.749964 7.524466 5.562721 5.588106 6.927370 6.944466 2.529499 0.000000 4.171778 9.011848 2.821713 1.477105 5.329948 7.714936 5.686917 6.328300 6.918308 7.457906 2.457416 2.506785 0.000000 6.936437 1.464849 6.773668 8.812483 5.126844 2.452019 4.298852 4.894736 2.886930 3.724103 7.432119 9.742296 9.593586 0.000000 2.978275 4.662474 2.766440 4.416446 2.172623 3.436841 1.093195 3.438666 2.174193 3.921194 3.146577 5.337731 5.248791 4.957638 0.000000 2.917051 4.553006 4.547529 5.141182 2.179941 3.437474 3.439054 1.094620 3.925985 2.171805 4.182034 5.381781 6.417539 5.858268 4.341015 0.000000 5.006334 2.790815 4.647649 6.668722 3.432247 2.194994 2.167470 3.925070 1.093781 3.457471 5.310227 7.650815 7.409826 2.586299 2.489320 5.019553 0.000000 4.988951 2.562308 5.912199 7.199851 3.447129 2.168884 3.921771 2.185467 3.440787 1.093953 6.009917 7.710548 8.312507 4.023948 5.014937 2.522778 4.352249 0.000000 4.002412 9.739564 4.394586 2.108688 5.655770 8.374769 6.518291 6.369655 7.847227 7.721514 3.339343 1.105054 2.631101 10.609834 6.330484 6.053464 8.586967 8.416100 0.000000 2.503404 8.415525 3.935264 2.127511 4.255476 7.037206 5.274782 4.910726 6.600461 6.307399 2.693902 1.101486 3.420115 9.361426 5.238024 4.564678 7.429205 6.996772 1.785488 0.000000 3.455124 9.436468 4.248912 2.143463 5.234226 8.034981 5.911556 6.201859 7.317491 7.549910 3.121773 1.107510 2.962830 10.188623 5.537043 6.071313 7.964104 8.371646 1.795711 1.795483 0.000000 4.394031 8.536894 2.328851 2.106506 5.204289 7.309108 5.337941 6.233730 6.450755 7.215534 2.496851 3.426811 1.099857 9.000474 4.857060 6.476551 6.834344 8.099495 3.670577 4.214778 3.882385 0.000000 4.808904 9.590375 3.562707 2.130990 5.971534 8.319993 6.469881 6.800327 7.655619 7.940374 3.187702 2.813537 1.106376 10.252782 6.152893 6.752905 8.209233 8.703515 2.499915 3.674590 3.447830 1.797894 0.000000 4.742784 9.789981 3.597082 2.132323 6.027221 8.474476 6.291783 7.130320 7.569154 8.282114 3.187847 2.769711 1.106792 10.300614 5.708230 7.246082 7.985902 9.181653 2.877967 3.823918 2.813256 1.800198 1.799791 0.000000 6.923223 2.133696 6.932601 8.902577 5.187301 2.781198 4.227484 5.135986 2.877192 4.101609 7.528111 9.780501 9.724790 1.107544 4.754755 6.141439 2.382439 4.530052 10.716793 9.409391 10.112796 9.165101 10.473114 10.337849 0.000000 7.933496 2.048522 7.795511 9.835388 6.106103 3.328241 5.365546 5.716191 3.959555 4.430157 8.458637 10.753689 10.612541 1.099849 6.054123 6.601241 3.680066 4.489089 11.598371 10.337449 11.230780 10.008319 11.232658 11.348729 1.804688 0.000000 6.927635 2.133432 6.321424 8.498747 5.171085 2.771169 4.217595 5.115297 2.868292 4.086486 7.133187 9.556425 9.130601 1.107395 4.744599 6.114873 2.377326 4.513891 10.388662 9.287767 10.023890 8.440756 9.781956 9.839889 1.809592 1.804972 0.000000 C10H13NO2S 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 0 198.17749999999995 AuxInfo=1/0/N:12,13,14,9,10,7,8,6,5,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1s3s4;s4;s4;s2;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7308040 0.2489897 0.2298102 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= 6555 NPrTT= 32717 LenC2= 5774 LenP2D= 18638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.69D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -990.983634990675 -990.607936787027 0.375698203648 -991.085916956333 -0.477980169306 -991.255188714852 -0.169271758519 -991.262322051773 -0.007133336921 -991.266943743096 -0.004621691323 -991.267483462385 -0.000539719290 -991.267632384246 -0.000148921861 -991.267682936885 -0.000050552639 -991.267689782314 -0.000006845429 -991.267815965280 -0.000126182966 -991.267816074044 -0.000000108763 -991.267816063397 0.000000010647 -991.267816191522 -0.000000128126 -991.267816207077 -0.000000015555 -991.267816207784 -0.000000000707 -991.267816207843 -0.000000000059 -991.267816207812 0.000000000031 -991.267816208 18 9.873046363535e+02 -4.226814580630e+03 1.299882011885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595613. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.89D+02 9.51D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.16D+02 2.27D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 6.82D-01 7.79D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 2.68D-04 1.66D-03. 54 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 3.09D-08 1.53D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.16D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 5.46D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 389 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.126 -6.391 122.905 4.593 8.452 88.518 365.995 -22.211 254.636 22.626 21.338 157.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1091.700S 2018-04-20T12:49:31.000+02:00 -88.08681 -18.79125 -18.74554 -14.04630 -10.01532 -9.96370 -9.94961 -9.93859 -9.93218 -9.92815 -9.90887 -9.90760 -9.90520 -9.90178 -7.68813 -5.71121 -5.70613 -5.69790 -0.96675 -0.95952 -0.86596 -0.77936 -0.71271 -0.68010 -0.67215 -0.66066 -0.64119 -0.60795 -0.55305 -0.52636 -0.49885 -0.47773 -0.45120 -0.43211 -0.42802 -0.41732 -0.41119 -0.40290 -0.39393 -0.37680 -0.36995 -0.36915 -0.36222 -0.35338 -0.34741 -0.34388 -0.33092 -0.31639 -0.29895 -0.27803 -0.27527 -0.22877 -0.21925 -0.21318 -0.20948 -0.18548 -0.03723 -0.03434 -0.01419 0.01559 0.02225 0.04549 0.07470 0.09233 0.09521 0.09767 0.10728 0.11194 0.13572 0.14828 0.14987 0.15558 0.15814 0.16337 0.16970 0.17150 0.17806 0.19304 0.19709 0.20687 0.21173 0.21783 0.23278 0.23970 0.25110 0.25951 0.27593 0.28843 0.29230 0.29815 0.30220 0.30720 0.32033 0.33199 0.34000 0.35850 0.36554 0.36946 0.37431 0.39334 0.39598 0.40254 0.40971 0.42544 0.42672 0.43256 0.44470 0.45487 0.46144 0.49046 0.50818 0.51762 0.55443 0.57932 0.59903 0.60885 0.61805 0.62029 0.64001 0.66892 0.67846 0.68339 0.74002 0.76133 0.76812 0.78426 0.79522 0.81104 0.85540 0.85731 0.87458 0.89919 0.92416 0.93335 0.96736 0.97886 0.98598 1.02599 1.03709 1.04676 1.04948 1.06227 1.06846 1.08257 1.10158 1.10593 1.14255 1.15605 1.18775 1.22402 1.28140 1.34356 1.37145 1.47271 1.65084 1.78274 5.14278 5.18356 5.28252 7.47146 22.28359 22.37998 22.51319 22.51627 22.52596 22.56101 22.57437 22.63015 22.69651 22.77997 31.47097 41.53648 41.55932 191.72953 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 27 S O O N C C C C C C C C C C H H H H H H H H H H H H H 0.098647 -0.267652 -0.221915 -0.102368 -0.171470 0.332448 -0.161095 -0.224820 -0.350874 -0.338685 0.016228 -0.605740 -0.616284 -0.538818 0.255336 0.249740 0.241202 0.251662 0.226669 0.260338 0.240495 0.277718 0.231743 0.227947 0.221042 0.244631 0.223875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C C C C C C 0.098647 -0.267652 -0.221915 -0.102368 -0.171470 0.332448 0.094241 0.024919 -0.109671 -0.087023 0.016228 0.121762 0.121125 0.150729 0.00000 7.88924027e-01 2.40705095e-01 2.56442285e-01 2.30126006e+02 -6.39088823e+00 1.22904574e+02 4.59270499e+00 8.45173284e+00 8.85181676e+01 -8.1467 -2.9860 0.0009 0.0016 0.0029 4.2008 28.5370 30.5983 47.9054 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 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|A|A|A 28.5165 30.5727 47.8829 84.4477 100.3116 106.2779 122.1019 154.5660 188.1012 218.6986 231.2410 238.8697 283.0561 324.8396 352.4153 378.1520 403.4830 415.3249 459.6763 481.5321 517.8460 603.4035 608.6175 626.6908 651.3657 712.4217 771.1707 805.0927 828.5032 878.9523 934.3449 957.5030 987.0959 993.2191 1055.4107 1067.2029 1085.2177 1092.2467 1106.3737 1112.6817 1138.2543 1156.2441 1176.6957 1228.3184 1237.6982 1290.1269 1348.1126 1366.8648 1407.1185 1417.4095 1436.1705 1441.7785 1467.4185 1470.4044 1471.0433 1473.6416 1480.2288 1484.0330 1494.2082 1577.9086 1604.8387 1645.1530 2960.0440 2968.9441 2974.4995 3047.9175 3049.6349 3053.7894 3100.4230 3125.2584 3125.4054 3148.4078 3156.1338 3172.2666 3179.0055 3.7030 4.4129 4.4128 1.3358 2.9576 3.1933 1.1482 4.2630 3.9497 3.7921 1.2654 2.8887 3.8378 4.6141 4.9510 8.4378 3.3136 2.9650 4.9858 4.4990 2.7725 7.4094 9.3126 7.1033 5.9201 3.5752 6.0776 1.3113 1.5481 4.9992 1.3573 1.3493 8.7359 3.6499 1.4454 2.1014 2.3394 1.2448 1.3415 1.2601 1.3824 1.3298 1.2248 3.3819 5.5327 1.2603 3.2238 5.1777 4.0942 1.1569 1.1826 1.1622 1.0498 1.0906 1.1728 1.0505 1.7385 1.0484 1.1282 7.3923 6.4130 8.9643 1.0329 1.0365 1.0366 1.1039 1.1019 1.0995 1.0990 1.0994 1.0977 1.0886 1.0877 1.0966 1.0968 0.0018 0.0024 0.0060 0.0056 0.0175 0.0213 0.0101 0.0600 0.0823 0.1069 0.0399 0.0971 0.1812 0.2869 0.3623 0.7109 0.3178 0.3013 0.6207 0.6146 0.4381 1.5895 2.0324 1.6437 1.4799 1.0691 2.1295 0.5008 0.6261 2.2755 0.6982 0.7288 5.0151 2.1214 0.9486 1.4101 1.6233 0.8750 0.9675 0.9192 1.0552 1.0475 0.9992 3.0063 4.9937 1.2359 3.4520 5.6996 4.7762 1.3694 1.4372 1.4234 1.3319 1.3893 1.4952 1.3441 2.2444 1.3604 1.4840 10.8441 9.7314 14.2948 5.3324 5.3828 5.4037 6.0422 6.0380 6.0411 6.2241 6.3269 6.3173 6.3578 6.3837 6.5017 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