Gaussian 09 GINC-KIMIK2034 CBGUSER 000293789 EM64L-G09RevD.01 16-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 237.16400319999985 0 1 AuxInfo=1/0/N:16,15,12,13,11,14,9,10,8,2,7,6,4,5,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SFOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;;;s1;s7;s3s8;s8s9;s9;s10s12;s6s7;s3;s14;s11;s12;s13;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19050.inp" -scrdir="/scratch/" chk=000293789.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 000293789 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 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 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 6 7 7 7 8 8 9 9 10 11 12 12 13 14 15 15 15 16 16 16 2 4 5 8 10 15 14 9 14 20 10 11 11 12 13 17 13 18 19 16 21 22 23 24 25 26 1.5751 1.4356 1.4305 1.7176 1.367 1.4515 1.2155 1.4329 1.4122 1.0214 1.401 1.3992 1.403 1.419 1.4083 1.0953 1.3864 1.1016 1.0875 1.5017 1.0934 1.0936 1.1007 1.0985 1.1046 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 10 9 9 14 1 1 10 7 7 11 3 3 8 8 8 9 9 9 13 10 10 12 6 6 7 3 3 3 21 21 22 14 14 14 24 24 25 1 1 1 1 1 1 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 8 5 8 8 15 14 20 20 10 11 11 11 12 12 8 13 13 9 17 17 13 18 18 12 19 19 7 16 16 21 22 23 22 23 23 24 25 26 25 26 26 104.3095 104.2843 102.7871 120.9387 109.872 112.4873 118.6534 125.7547 115.3978 118.847 120.2139 120.5404 119.2447 117.8552 122.1588 119.9858 111.8204 126.6106 121.5563 119.9376 119.3473 120.7123 120.4078 119.7234 119.8684 118.8429 121.081 120.0759 122.2225 124.0361 113.7414 110.1797 110.2724 101.2294 112.5477 111.0474 111.0066 112.7412 109.6489 112.7392 106.6469 108.0594 106.651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 15 15 10 10 10 14 14 20 20 9 9 20 20 1 1 11 11 1 1 10 10 7 7 12 12 7 7 11 11 3 3 8 8 9 9 18 18 6 6 6 7 7 7 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 10 10 15 15 15 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 11 10 11 10 11 8 13 21 22 23 11 12 11 12 6 16 6 16 3 13 3 13 9 17 9 17 8 17 8 17 13 18 13 18 12 19 12 19 10 19 10 19 24 25 26 24 25 26 37.6872 -142.6786 148.2678 -32.098 -73.8916 105.7427 176.7628 -4.5278 63.6261 -61.212 -178.7889 -178.6192 1.5102 1.6417 -178.2289 0.0094 179.9932 179.7403 -0.2759 -3.4582 177.7575 176.9029 -1.8814 -178.2378 2.3764 1.3999 -177.9858 -179.9798 -0.6026 -0.1063 179.2709 179.1018 -0.6608 -0.7662 179.4713 -177.5766 2.2795 1.0174 -179.1266 0.3153 -179.5422 -179.9225 0.2199 118.6387 -0.0129 -118.6685 -61.3448 -179.9964 61.3481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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= 7260 NPrTT= 36950 LenC2= 6405 LenP2D= 20919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.64D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00743 0.01011 0.01233 0.01390 0.01531 0.01752 0.01853 0.01950 0.02041 0.02059 0.02095 0.02106 0.02130 0.02139 0.02230 0.03746 0.07180 0.07514 0.09939 0.10072 0.10675 0.13234 0.15693 0.15870 0.15993 0.15998 0.16002 0.16016 0.16065 0.16136 0.16328 0.16447 0.17077 0.21034 0.22587 0.23041 0.23422 0.23913 0.24519 0.25009 0.25027 0.25173 0.25846 0.27533 0.27819 0.31854 0.32446 0.33227 0.33410 0.33619 0.33859 0.33867 0.34216 0.34412 0.34465 0.35385 0.35829 0.38627 0.41139 0.41899 0.43415 0.43990 0.44115 0.45338 0.46698 0.48724 0.52658 0.53394 0.65696 0.95420 1.02031 RFO step: Lambda=-3.62650858D-07. 1 2 3 0.00119321 0.00000124 0.00000000 0.00000140 0.00000080 0.00000080 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 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 3.50566 3.04527 3.02756 3.53314 2.61157 2.77740 2.38981 2.68515 2.64939 1.93308 2.67684 2.64655 2.67791 2.68806 2.68115 2.07234 2.65984 2.06273 2.06675 2.88526 2.08990 2.09003 2.07555 2.08960 2.07694 2.08952 1.85219 1.85981 1.71169 2.09999 1.88045 2.01158 2.06680 2.23732 2.01857 2.02729 2.10580 2.02019 2.15717 2.05430 2.15435 2.07454 2.04954 2.20173 2.03190 2.07747 2.07816 2.12755 2.10619 2.07216 2.10483 2.11898 2.09028 2.07389 2.15024 2.14840 1.98455 1.93453 1.93527 1.82498 1.92639 1.92027 1.92013 1.94367 1.89482 1.94288 1.89712 1.88700 1.89738 1.17251 -1.96080 3.09007 -0.04324 -0.79370 2.35617 -3.13355 0.00133 1.06944 -1.07647 3.13798 -3.13042 0.01376 0.01482 -3.12418 0.00368 -3.13676 -3.14158 0.00117 -0.01451 3.13313 3.11813 -0.01742 -3.13497 0.00912 0.01517 -3.12392 3.13923 -0.00493 -0.00483 3.13419 3.13687 -0.00276 -0.00210 3.14145 -3.12511 0.00836 0.00984 -3.13988 -0.00061 -3.13415 3.13899 0.00545 2.08657 -0.00148 -2.08936 -1.05617 3.13896 1.05108 0.00032 0.00005 -0.00015 -0.00015 0.00006 0.00003 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00001 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00008 -0.00026 -0.00052 0.00019 -0.00003 0.00007 -0.00004 -0.00016 0.00001 -0.00029 0.00004 -0.00005 0.00016 -0.00008 -0.00001 -0.00011 -0.00002 0.00003 -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00027 0.00050 0.00028 0.00025 -0.00065 -0.00029 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00008 0.00003 0.00005 -0.00001 0.00016 -0.00015 -0.00008 0.00007 0.00001 0.00005 -0.00011 0.00007 -0.00002 -0.00017 0.00020 0.00016 -0.00009 -0.00006 -0.00007 -0.00005 0.00010 -0.00006 -0.00004 -0.00006 0.00007 0.00001 0.00009 -0.00123 -0.00184 -0.00099 -0.00160 -0.00097 -0.00158 -0.00012 -0.00005 0.00010 0.00013 0.00008 0.00058 0.00056 0.00051 0.00049 0.00006 -0.00008 0.00013 -0.00001 -0.00011 -0.00017 0.00055 0.00049 0.00025 0.00061 -0.00038 -0.00002 0.00007 -0.00030 0.00009 -0.00028 0.00009 0.00008 0.00007 0.00006 -0.00038 -0.00003 -0.00031 0.00004 0.00005 -0.00030 0.00006 -0.00029 -0.00011 -0.00014 -0.00018 0.00002 -0.00001 -0.00005 0.00092 0.00014 -0.00009 -0.00040 0.00008 0.00009 0.00007 0.00000 -0.00003 0.00001 0.00013 0.00003 -0.00001 -0.00005 0.00012 -0.00001 0.00001 0.00002 -0.00003 0.00006 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00009 -0.00001 0.00007 0.00012 -0.00006 -0.00004 0.00023 0.00000 -0.00002 0.00002 -0.00010 0.00009 0.00001 0.00008 -0.00010 0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 0.00004 0.00006 -0.00015 0.00009 -0.00004 0.00009 -0.00006 0.00001 -0.00004 0.00003 -0.00021 0.00020 0.00016 -0.00001 -0.00003 -0.00010 0.00008 -0.00010 0.00008 0.00001 -0.00010 0.00003 -0.00055 -0.00057 -0.00064 -0.00066 -0.00057 -0.00058 0.00020 0.00006 -0.00021 -0.00018 -0.00026 0.00015 0.00038 0.00006 0.00030 -0.00044 -0.00043 -0.00035 -0.00035 -0.00038 -0.00025 -0.00036 -0.00023 0.00022 0.00031 0.00021 0.00029 0.00017 0.00008 -0.00005 -0.00014 -0.00030 -0.00027 -0.00007 -0.00003 0.00025 -0.00018 0.00011 -0.00033 0.00004 0.00046 0.00000 0.00043 -0.00024 -0.00024 -0.00026 -0.00024 -0.00024 -0.00026 0.00099 0.00006 -0.00035 -0.00092 0.00027 0.00006 0.00014 -0.00004 -0.00019 0.00002 -0.00016 0.00006 -0.00006 0.00011 0.00004 -0.00002 -0.00010 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00012 -0.00029 0.00057 0.00039 0.00019 -0.00069 -0.00006 0.00002 -0.00003 0.00001 -0.00011 0.00008 0.00003 0.00007 -0.00007 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00013 -0.00011 -0.00002 -0.00008 0.00010 0.00001 -0.00002 0.00001 -0.00002 -0.00021 0.00023 -0.00004 0.00012 0.00011 -0.00008 -0.00009 0.00000 0.00002 -0.00014 0.00002 0.00008 -0.00009 0.00011 -0.00178 -0.00241 -0.00163 -0.00226 -0.00154 -0.00216 0.00008 0.00001 -0.00011 -0.00005 -0.00017 0.00073 0.00095 0.00057 0.00079 -0.00038 -0.00051 -0.00022 -0.00035 -0.00049 -0.00042 0.00019 0.00025 0.00047 0.00092 -0.00017 0.00027 0.00024 -0.00022 0.00004 -0.00042 -0.00021 -0.00019 0.00001 0.00003 -0.00013 -0.00021 -0.00021 -0.00028 0.00008 0.00016 0.00006 0.00014 -0.00035 -0.00037 -0.00044 -0.00022 -0.00025 -0.00031 3.50665 3.04532 3.02721 3.53222 2.61184 2.77746 2.38995 2.68511 2.64920 1.93310 2.67668 2.64661 2.67785 2.68817 2.68119 2.07232 2.65974 2.06272 2.06675 2.88521 2.08990 2.09002 2.07556 2.08961 2.07690 2.08952 1.85207 1.85953 1.71226 2.10038 1.88064 2.01089 2.06674 2.23733 2.01854 2.02730 2.10569 2.02027 2.15720 2.05437 2.15427 2.07454 2.04950 2.20175 2.03191 2.07745 2.07829 2.12744 2.10617 2.07208 2.10493 2.11900 2.09026 2.07390 2.15022 2.14819 1.98478 1.93448 1.93538 1.82509 1.92631 1.92019 1.92013 1.94369 1.89469 1.94290 1.89720 1.88691 1.89749 1.17073 -1.96321 3.08844 -0.04550 -0.79524 2.35401 -3.13347 0.00134 1.06934 -1.07653 3.13781 -3.12969 0.01471 0.01539 -3.12339 0.00329 -3.13727 3.14138 0.00081 -0.01500 3.13271 3.11831 -0.01716 -3.13450 0.01003 0.01500 -3.12365 3.13948 -0.00515 -0.00479 3.13377 3.13665 -0.00295 -0.00210 3.14148 -3.12524 0.00815 0.00963 -3.14016 -0.00052 -3.13399 3.13905 0.00558 2.08622 -0.00185 -2.08980 -1.05639 3.13872 1.05077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000039 0.006454 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.649153e-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 3 3 6 7 7 7 8 8 9 9 10 11 12 12 13 14 15 15 15 16 16 16 2 4 5 8 10 15 14 9 14 20 10 11 11 12 13 17 13 18 19 16 21 22 23 24 25 26 1.8551 1.6115 1.6021 1.8697 1.382 1.4697 1.2646 1.4209 1.402 1.0229 1.4165 1.4005 1.4171 1.4225 1.4188 1.0966 1.4075 1.0915 1.0937 1.5268 1.1059 1.106 1.0983 1.1058 1.0991 1.1057 -DE/DX = 0.0003|-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|-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 2 2 2 4 4 5 10 9 9 14 1 1 10 7 7 11 3 3 8 8 8 9 9 9 13 10 10 12 6 6 7 3 3 3 21 21 22 14 14 14 24 24 25 1 1 1 1 1 1 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 8 5 8 8 15 14 20 20 10 11 11 11 12 12 8 13 13 9 17 17 13 18 18 12 19 19 7 16 16 21 22 23 22 23 23 24 25 26 25 26 26 106.1226 106.5593 98.0727 120.3206 107.7418 115.2552 118.4191 128.1888 115.6555 116.1554 120.6534 115.7481 123.5967 117.7027 123.4349 118.8622 117.4299 126.1497 116.4194 119.0304 119.0697 121.8998 120.6759 118.7259 120.5981 121.4087 119.7644 118.8253 123.1998 123.094 113.7062 110.8402 110.8826 104.5636 110.3739 110.0236 110.0153 111.3642 108.5655 111.3189 108.6968 108.1172 108.7116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 15 15 10 10 10 14 14 20 20 9 9 20 20 1 1 11 11 1 1 10 10 7 7 12 12 7 7 11 11 3 3 8 8 9 9 18 18 6 6 6 7 7 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 8 8 8 8 8 8 10 10 15 15 15 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 10 11 10 11 10 11 8 13 21 22 23 11 12 11 12 6 16 6 16 3 13 3 13 9 17 9 17 8 17 8 17 13 18 13 18 12 19 12 19 10 19 10 19 24 25 26 24 25 67.1798 -112.3456 177.048 -2.4774 -45.4758 134.9988 -179.5394 0.0762 61.2747 -61.6774 179.7929 -179.3598 0.7886 0.8492 -179.0024 0.2106 -179.7234 180.0007 0.0668 -0.8314 179.5152 178.6554 -0.998 -179.6208 0.5223 0.8693 -178.9875 179.8648 -0.2825 -0.2766 179.5761 179.7294 -0.1583 -0.1206 179.9917 -179.0555 0.4791 0.5635 -179.9019 -0.0347 -179.5735 179.8509 0.3121 119.5517 -0.0846 -119.7115 -60.5143 179.8494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.16400319999985 AuxInfo=1/0/N:16,15,12,13,11,14,9,10,8,2,7,6,4,5,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SFOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;;;s1;s7;s3s8;s8s9;s9;s10s12;s6s7;s3;s14;s11;s12;s13;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.575059 0.000000 2.783075 2.372000 0.000000 1.435646 2.379004 4.061603 0.000000 1.430475 2.374636 3.168856 2.493792 0.000000 6.898239 7.691775 6.475029 7.247498 7.599681 0.000000 5.136244 6.169367 5.571772 5.224269 5.918964 2.302636 0.000000 1.717632 2.574612 2.292424 2.586072 2.622221 5.250788 3.718175 0.000000 4.011975 4.922007 4.142328 4.384767 4.805533 2.900695 1.432935 2.426013 0.000000 2.708359 2.926059 1.366952 3.813326 3.338339 5.160240 4.216347 1.401045 2.784019 0.000000 2.711193 3.803777 3.594048 3.004212 3.594256 4.287444 2.429058 1.399217 1.402983 2.415817 0.000000 4.527641 5.114777 3.702303 5.214172 5.223143 2.773336 2.496267 2.810508 1.418982 2.406084 2.443732 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|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|V|V|V|V|V|V -88.36682 -24.28644 -18.81684 -18.76953 -18.76863 -18.76088 -14.05880 -10.02817 -10.00155 -9.98100 -9.96659 -9.95878 -9.95142 -9.93697 -9.93241 -9.91744 -7.96977 -5.98843 -5.98796 -5.98473 -1.19837 -1.07101 -1.01442 -1.00091 -0.99721 -0.88453 -0.82536 -0.76012 -0.72777 -0.69605 -0.67469 -0.64720 -0.59389 -0.58522 -0.56134 -0.53448 -0.50354 -0.49204 -0.47754 -0.46062 -0.44704 -0.44396 -0.43518 -0.43260 -0.43194 -0.40576 -0.40025 -0.38809 -0.37702 -0.37396 -0.36953 -0.36693 -0.35819 -0.35694 -0.32488 -0.32382 -0.30306 -0.29183 -0.28714 -0.27231 -0.26994 -0.26087 -0.22918 -0.20718 -0.08773 -0.06593 -0.03105 -0.01800 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22756 0.97471 1.00625 1.18325 0.29039 1.79945 1.80094 1.79959 0.20762 0.20726 0.20750 0.75155 0.76625 0.74630 0.41312 0.33190 0.30926 1.13100 0.86127 1.01831 0.95500 1.27144 1.37933 1.28511 0.45841 0.48861 0.45403 1.13228 0.85935 0.94372 0.89650 1.07869 1.07905 1.29832 0.26278 0.24191 0.46423 1.13253 0.85902 0.96173 1.00636 1.22344 1.00251 1.19008 0.46007 0.27521 0.42292 1.13255 0.85898 0.96444 1.00506 1.16619 1.23602 1.00961 0.40857 0.43778 0.29003 1.13242 0.85927 0.97012 0.84012 1.33068 1.07206 1.01720 0.43454 0.19903 0.37078 1.15915 0.83112 0.82196 0.75760 0.96074 0.98392 1.16984 0.11365 0.18990 0.48688 1.17408 0.81387 0.73716 0.59490 0.89216 0.91215 0.91569 0.02342 0.04902 0.23822 1.17434 0.81410 0.76205 0.29310 0.83328 0.92503 0.83036 -0.12193 -0.24074 0.18485 1.17439 0.81383 0.77839 0.26500 0.81479 0.92333 0.82190 -0.02581 -0.19257 0.16630 1.17429 0.81401 0.74501 0.57994 0.90426 0.94888 0.78787 0.10253 0.19467 0.23385 1.17436 0.81398 0.75332 0.58151 0.96861 0.91118 0.74361 0.08606 0.07898 0.21058 1.17428 0.81405 0.74716 0.53269 0.91146 0.94110 0.80457 -0.02714 0.15048 0.26999 1.17451 0.81414 0.79627 0.21620 0.88100 0.87954 0.74089 0.06626 0.04362 0.14703 1.17433 0.81426 0.75264 0.68768 0.97093 0.70564 0.97200 0.21922 0.06208 0.17038 1.17414 0.81429 0.72458 0.72265 0.90122 0.92557 0.93268 0.19109 0.22398 0.20735 0.50965 0.22013 0.49698 0.18424 0.51475 0.22424 0.49663 0.18810 0.51617 0.25507 0.51574 0.25339 0.51075 0.23005 0.50677 0.24702 0.50278 0.22945 0.50673 0.24719 -4.5315 2.3521 0.8306 5.1727 -105.2313 -94.5001 -105.1043 30.9454 6.7029 2.8710 -3.6194 7.1118 -3.4924 30.9454 6.7029 2.8710 -120.8439 112.3995 -17.4033 -23.8813 7.4764 0.4812 -30.0290 25.6990 -6.0061 2.7122 -4406.9473 -1376.3844 -261.3969 418.5046 99.1026 213.3791 -60.9621 40.2310 -103.0541 -966.3669 -845.5585 -268.7421 -38.4225 16.8844 41.5049 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 0 237.16400319999985 AuxInfo=1/0/N:16,15,12,13,11,14,9,10,8,2,7,6,4,5,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SFOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;;;s1;s7;s3s8;s8s9;s9;s10s12;s6s7;s3;s14;s11;s12;s13;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.855117 0.000000 3.030597 3.182483 0.000000 1.611485 2.774647 4.575838 0.000000 1.602114 2.775315 3.077793 2.787547 0.000000 7.086715 7.766279 6.655872 7.280678 8.139098 0.000000 5.198373 6.043020 5.669131 5.092764 6.410504 2.346605 0.000000 1.869656 2.812687 2.391653 2.815802 2.935705 5.330766 3.710222 0.000000 4.117819 4.932452 4.251018 4.388639 5.251601 2.973529 1.420919 2.428104 0.000000 2.864037 3.355360 1.381981 4.132899 3.440423 5.337400 4.292659 1.416524 2.872660 0.000000 2.780643 3.771779 3.704671 2.982284 4.033771 4.370864 2.428847 1.400493 1.417088 2.482620 0.000000 4.651695 5.265911 3.765022 5.327216 5.551921 2.890984 2.503942 2.783426 1.422459 2.464865 2.444904 0.000000 4.158710 4.612310 2.497230 5.219508 4.801411 4.241647 3.780088 2.409976 2.459154 1.418802 2.824755 1.407526 0.000000 6.553538 7.327179 6.677857 6.494494 7.715205 1.264633 1.401997 4.959864 2.539269 5.301744 3.772949 3.072690 4.477437 0.000000 4.490144 4.430384 1.469737 6.045063 4.344130 7.128583 6.582587 3.738523 5.178134 2.450166 4.931263 4.329025 2.922098 7.393054 0.000000 7.569203 8.380592 8.071428 7.222740 8.793826 2.457441 2.453159 6.161038 3.834231 6.689591 4.845458 4.573653 5.969008 1.526814 8.869489 0.000000 2.839796 3.930862 4.549189 2.419926 4.194583 4.920399 2.677204 2.157875 2.202986 3.457631 1.096634 3.455134 3.920664 4.077489 5.873305 4.848345 0.000000 5.742841 6.304945 4.666154 6.371225 6.616305 2.163441 2.739544 3.874933 2.169647 3.453719 3.428581 1.091548 2.176392 2.768761 4.991918 4.286342 4.356125 0.000000 5.040986 5.331435 2.781969 6.224190 5.491742 4.653467 4.659088 3.411440 3.440596 2.179398 3.918238 2.159087 1.093678 5.138636 2.614637 6.662712 5.014277 2.490519 0.000000 5.130728 6.042530 6.134652 4.710078 6.414256 3.222595 1.022944 3.939697 2.079436 4.800183 2.544469 3.384943 4.538436 2.067944 7.196026 2.512995 2.346618 3.744536 5.499134 0.000000 5.033168 4.684710 2.130664 6.515634 5.157519 6.918764 6.578321 4.097145 5.224186 2.773614 5.153223 4.251983 2.911808 7.278037 1.105926 8.767177 6.136449 4.785797 2.419270 7.255723 0.000000 5.033156 5.296296 2.131246 6.542320 4.772434 6.931928 6.601887 4.104207 5.243160 2.777090 5.170460 4.265885 2.916856 7.299080 1.105997 8.794098 6.157754 4.799777 2.418260 7.284478 1.816031 0.000000 4.786925 4.563101 2.044087 6.392868 4.362097 8.212720 7.561324 4.435357 6.144092 3.311930 5.736102 5.387367 3.986462 8.435366 1.098333 9.893628 6.592363 6.084192 3.709847 8.111330 1.805889 1.805856 0.000000 7.584859 8.598380 8.334640 7.111504 8.726903 3.181878 2.761086 6.313446 4.130949 6.965198 4.967625 5.013922 6.366155 2.187229 9.215767 1.105770 4.824380 4.846437 7.123087 2.568033 9.239278 9.091343 10.209941 0.000000 8.558288 9.329024 8.822940 8.287506 9.750735 2.567313 3.371034 7.060237 4.663742 7.447947 5.799046 5.169132 6.575778 2.146548 9.497630 1.099068 5.893606 4.667435 7.139593 3.581769 9.331655 9.356691 10.553876 1.791603 0.000000 7.590443 8.241566 8.320792 7.106346 8.939320 3.182161 2.758255 6.312477 4.126038 6.955949 4.967686 5.002421 6.353823 2.186627 9.194598 1.105725 4.827867 4.831320 7.106246 2.564518 9.038827 9.245989 10.187376 1.790465 1.791732 0.000000 0.7696114 0.2565076 0.2035997 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= 182 183 183 183 183 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 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= 7260 NPrTT= 36950 LenC2= 6347 LenP2D= 20541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.96D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1200.60645520937 -1200.37576203574 0.230693173626 -1200.97527521268 -0.599513176935 -1201.09016462929 -0.114889416614 -1201.18970330618 -0.099538676891 -1201.20715810981 -0.017454803624 -1201.21028586768 -0.003127757877 -1201.21063569861 -0.000349830922 -1201.21068456032 -0.000048861718 -1201.21068929416 -0.000004733839 -1201.21067732436 0.000011969801 -1201.21067717483 0.000000149528 -1201.21067760095 -0.000000426116 -1201.21067770599 -0.000000105036 -1201.21067773283 -0.000000026845 -1201.21067773574 -0.000000002910 -1201.21067773588 -0.000000000138 -1201.21067773588 0.000000000000 -1201.21067773589 -0.000000000015 -1201.21067774 19 1.198824224830e+03 -5.393030840319e+03 1.710586534066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78283378e+00 9.25395210e-01 3.26794220e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.080707105 0.054934558 0.013420075 0.092299312 0.042645356 0.099954881 0.003402867 0.016398444 -0.003417436 -0.039877265 -0.181996306 0.058244767 0.083218495 0.029812638 -0.180164687 -0.010700402 0.068757500 0.010285169 0.006601475 0.005263579 0.000752893 -0.057890095 0.030355348 0.012696947 -0.017072379 -0.001671448 0.000321984 0.006379026 0.005405835 -0.001339674 0.002621394 -0.011372137 -0.002406096 -0.017567282 0.005402932 0.000114476 0.010454798 -0.001558964 0.000253842 0.016772996 -0.062599014 -0.009395469 0.013863923 -0.006929864 -0.000782954 -0.019170088 -0.003703155 -0.000503915 -0.000303318 -0.001315637 0.000114576 0.005705969 -0.006311203 -0.001029110 0.001080305 0.003227597 0.000867437 -0.002933649 -0.000510906 -0.000222387 -0.002197350 0.005771066 0.005765606 -0.002051757 0.007211241 -0.003965002 -0.000657086 0.008113235 0.001247844 0.002607908 -0.002712806 -0.003947351 0.003491248 0.001107374 0.000175559 0.002628058 -0.003725260 0.002958025 0.181996306 0.039938007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.32139423945 -1201.32140943113 -0.000015191687 -1201.32140737787 0.000002053265 -1201.32140981683 -0.000002438961 -1201.32140983633 -0.000000019507 -1201.32140989222 -0.000000055883 -1201.32140990148 -0.000000009263 -1201.32140990257 -0.000000001093 -1201.32140990263 -0.000000000060 -1201.32140990264 -0.000000000006 -1201.32140990264 0.000000000001 -1201.32140990 11 1.196662567854e+03 -5.282683067004e+03 1.657203500947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22731 0.97823 1.00470 1.17402 0.53231 1.79709 1.79710 1.79531 0.20841 0.20819 0.20954 0.70808 0.71150 0.66888 0.36825 0.32984 0.44168 1.13116 0.86131 1.02680 0.95682 1.35223 1.39231 1.10282 0.52936 0.54641 0.44019 1.13231 0.85936 0.94617 0.89873 1.07394 1.06485 1.29636 0.27265 0.23114 0.45799 1.13288 0.85882 0.98688 1.00964 1.16999 0.89935 1.18793 0.45747 0.31797 0.47761 1.13292 0.85879 0.99112 1.01318 1.01701 1.21558 1.01415 0.37091 0.46688 0.37784 1.13252 0.85919 0.97373 0.86353 1.32218 1.04167 1.01411 0.44411 0.22189 0.38282 1.15914 0.83113 0.82362 0.74701 0.96602 0.98898 1.16616 0.09591 0.19451 0.47746 1.17436 0.81383 0.73928 0.67375 0.83811 0.86284 0.89424 0.02175 -0.00424 0.27083 1.17435 0.81411 0.76274 0.30086 0.83023 0.92568 0.82661 -0.11716 -0.24776 0.18762 1.17440 0.81392 0.77540 0.28528 0.81383 0.91066 0.82258 0.01219 -0.21568 0.16567 1.17431 0.81401 0.74524 0.59466 0.89385 0.95539 0.78764 0.09055 0.19700 0.22994 1.17437 0.81400 0.75399 0.57966 0.95907 0.90966 0.74598 0.10360 0.09444 0.21418 1.17432 0.81407 0.74845 0.53999 0.90070 0.93630 0.79903 -0.03636 0.15140 0.27420 1.17459 0.81417 0.79506 0.24648 0.86559 0.87029 0.72934 0.08403 0.03782 0.15969 1.17436 0.81430 0.75057 0.69531 0.97856 0.69202 0.96355 0.22818 0.05853 0.17256 1.17418 0.81431 0.72455 0.72863 0.90026 0.91410 0.92807 0.19647 0.21383 0.20189 0.50406 0.20425 0.50177 0.17893 0.51236 0.23058 0.49583 0.18066 0.51069 0.25804 0.51088 0.25982 0.51072 0.22522 0.50433 0.25413 0.50433 0.22304 0.50431 0.25378 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 F O O O O N C C C C C C C C C H H H H H H H H H H 1.098453 -0.339399 -0.233498 -0.498556 -0.458378 -0.255752 -0.449934 -0.284749 0.542708 0.441727 -0.482582 -0.348942 -0.302096 0.222936 -0.527916 -0.796283 0.291694 0.319297 0.257052 0.323511 0.231266 0.229300 0.264062 0.241541 0.272628 0.241910 0.00000 -1.83655063e+00 1.09089976e+00 7.70069815e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6680 2.7728 0.0196 5.4295 -110.4049 -94.3249 -105.3852 33.5045 4.0936 2.6583 -7.0332 9.0468 -2.0135 33.5045 4.0936 2.6583 -126.0642 135.0429 -25.1916 -17.6400 11.4951 -6.2978 -29.4904 29.3444 1.4714 7.0833 -4652.6015 -1571.0952 -277.2510 497.2942 112.3508 254.6308 -88.6927 34.5202 -90.5605 -995.2356 -870.7841 -309.3052 -26.9926 33.2342 52.0073 0 -1201.3214099 2.913E-9 6.521E-5 -5.2290218,6.7260436,-1.4970218,24.909781,3.0434981,1.9764049 C01 [X(C9H10F1N1O4S1)] -1.8365506 1.0908998 0.0077007 @ -0.000095796 0.000163079 -0.000364588 0.000138950 0.000011140 0.000286747 0.000031322 -0.000000707 0.000009454 -0.000019622 -0.000044366 0.000018584 -0.000120964 -0.000021104 0.000093468 -0.000014568 0.000032948 -0.000005083 -0.000027158 0.000033296 0.000010333 0.000084463 -0.000076917 -0.000012685 0.000008788 -0.000017424 -0.000021712 -0.000004465 -0.000054313 -0.000002581 -0.000005244 0.000001645 -0.000040469 0.000025788 0.000017282 0.000007329 -0.000038947 0.000016629 -0.000004567 0.000042279 -0.000064301 0.000016135 0.000013731 0.000006815 -0.000015279 -0.000015863 0.000012926 -0.000010058 -0.000001791 0.000003077 0.000012183 -0.000011522 -0.000009515 -0.000002408 -0.000009867 -0.000010964 0.000011463 0.000003400 -0.000005672 0.000004899 -0.000001778 -0.000002684 0.000000332 0.000006119 0.000010081 0.000009600 0.000001116 0.000017580 0.000003220 -0.000000694 -0.000010897 0.000001684 0.000007719 0.000002765 0.000000744 0.000004605 -0.000010399 -0.000006746 237.16400319999985 AuxInfo=1/0/N:16,15,12,13,11,14,9,10,8,2,7,6,4,5,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SFOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;;;s1;s7;s3s8;s8s9;s9;s10s12;s6s7;s3;s14;s11;s12;s13;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000293789 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H10FNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.16400319999985 0 1 AuxInfo=1/0/N:16,15,12,13,11,14,9,10,8,2,7,6,4,5,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SFOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;;;s1;s7;s3s8;s8s9;s9;s10s12;s6s7;s3;s14;s11;s12;s13;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19693.inp" -scrdir="/scratch/" chk=000293789-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 000293789 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 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 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000079 0.016925 0.004088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.4956166468 188 436 188 64 64 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 0 237.16400319999985 AuxInfo=1/0/N:16,15,12,13,11,14,9,10,8,2,7,6,4,5,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SFOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;;;s1;s7;s3s8;s8s9;s9;s10s12;s6s7;s3;s14;s11;s12;s13;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.855117 0.000000 3.030596 3.182483 0.000000 1.611485 2.774647 4.575837 0.000000 1.602114 2.775315 3.077792 2.787547 0.000000 7.086715 7.766279 6.655872 7.280678 8.139099 0.000000 5.198373 6.043021 5.669131 5.092764 6.410504 2.346605 0.000000 1.869656 2.812686 2.391652 2.815802 2.935705 5.330767 3.710223 0.000000 4.117819 4.932452 4.251017 4.388639 5.251601 2.973530 1.420919 2.428104 0.000000 2.864037 3.355360 1.381980 4.132899 3.440423 5.337401 4.292659 1.416524 2.872660 0.000000 2.780643 3.771779 3.704670 2.982284 4.033771 4.370865 2.428848 1.400493 1.417088 2.482620 0.000000 4.651695 5.265910 3.765022 5.327216 5.551922 2.890985 2.503942 2.783426 1.422459 2.464865 2.444904 0.000000 4.158709 4.612309 2.497229 5.219508 4.801411 4.241647 3.780088 2.409976 2.459154 1.418802 2.824754 1.407526 0.000000 6.553538 7.327179 6.677857 6.494494 7.715206 1.264633 1.401997 4.959865 2.539269 5.301744 3.772950 3.072690 4.477437 0.000000 4.490143 4.430383 1.469737 6.045062 4.344130 7.128584 6.582588 3.738523 5.178135 2.450166 4.931263 4.329025 2.922099 7.393054 0.000000 7.569203 8.380592 8.071427 7.222741 8.793827 2.457441 2.453159 6.161039 3.834231 6.689591 4.845458 4.573653 5.969008 1.526814 8.869490 0.000000 2.839796 3.930862 4.549189 2.419927 4.194583 4.920399 2.677204 2.157875 2.202986 3.457632 1.096635 3.455134 3.920664 4.077489 5.873306 4.848345 0.000000 5.742840 6.304944 4.666154 6.371225 6.616306 2.163442 2.739545 3.874933 2.169647 3.453719 3.428581 1.091548 2.176392 2.768761 4.991919 4.286342 4.356126 0.000000 5.040985 5.331435 2.781969 6.224190 5.491742 4.653467 4.659087 3.411439 3.440596 2.179398 3.918237 2.159087 1.093678 5.138635 2.614637 6.662712 5.014277 2.490518 0.000000 5.130728 6.042530 6.134651 4.710079 6.414256 3.222595 1.022943 3.939697 2.079436 4.800183 2.544469 3.384943 4.538435 2.067944 7.196026 2.512995 2.346618 3.744536 5.499134 0.000000 5.033168 4.684710 2.130665 6.515634 5.157519 6.918764 6.578322 4.097145 5.224187 2.773614 5.153223 4.251983 2.911809 7.278038 1.105927 8.767178 6.136450 4.785797 2.419270 7.255723 0.000000 5.033155 5.296296 2.131246 6.542320 4.772434 6.931928 6.601887 4.104207 5.243160 2.777089 5.170460 4.265885 2.916857 7.299080 1.105997 8.794098 6.157755 4.799777 2.418261 7.284478 1.816031 0.000000 4.786925 4.563101 2.044088 6.392868 4.362098 8.212721 7.561325 4.435357 6.144093 3.311930 5.736102 5.387368 3.986463 8.435367 1.098333 9.893629 6.592364 6.084192 3.709847 8.111331 1.805889 1.805856 0.000000 7.584859 8.598380 8.334640 7.111504 8.726904 3.181878 2.761085 6.313447 4.130949 6.965198 4.967625 5.013922 6.366154 2.187229 9.215768 1.105770 4.824379 4.846437 7.123087 2.568033 9.239278 9.091343 10.209941 0.000000 8.558288 9.329024 8.822940 8.287506 9.750736 2.567313 3.371034 7.060238 4.663742 7.447948 5.799047 5.169131 6.575778 2.146548 9.497630 1.099068 5.893605 4.667435 7.139593 3.581769 9.331655 9.356691 10.553876 1.791603 0.000000 7.590443 8.241567 8.320792 7.106346 8.939320 3.182162 2.758255 6.312477 4.126038 6.955950 4.967687 5.002422 6.353823 2.186627 9.194599 1.105725 4.827866 4.831320 7.106246 2.564517 9.038827 9.245989 10.187377 1.790465 1.791732 0.000000 C9H10FNO4S 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 0 237.16400319999985 AuxInfo=1/0/N:16,15,12,13,11,14,9,10,8,2,7,6,4,5,3,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SFOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;s1;s1;;;s1;s7;s3s8;s8s9;s9;s10s12;s6s7;s3;s14;s11;s12;s13;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7696116 0.2565076 0.2035997 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= 7260 NPrTT= 36950 LenC2= 6347 LenP2D= 20541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.96D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1200.65545674906 -1200.73632464431 -0.080867895255 -1199.82103257981 0.915292064506 -1200.71978847144 -0.898755891629 -1200.70311847863 0.016669992808 -1201.20419950449 -0.501081025862 -1201.29757507053 -0.093375566044 -1201.31727050685 -0.019695436319 -1201.31935876003 -0.002088253176 -1201.32026184667 -0.000903086642 -1201.32115893658 -0.000897089906 -1201.32120418060 -0.000045244017 -1201.32122758614 -0.000023405547 -1201.32123098221 -0.000003396070 -1201.32139605036 -0.000165068150 -1201.32139551533 0.000000535036 -1201.32139623084 -0.000000715509 -1201.32139625981 -0.000000028977 -1201.32139634856 -0.000000088752 -1201.32139636091 -0.000000012346 -1201.32139636209 -0.000000001181 -1201.32139636221 -0.000000000114 -1201.32139636221 -0.000000000009 -1201.32139636219 0.000000000021 -1201.32139636 24 1.196662752775e+03 -5.282683536886e+03 1.657203771101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207710. 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= 17766 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= 9.80D-15 1.23D-09 XBig12= 5.38D+02 1.54D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.80D-15 1.23D-09 XBig12= 2.69D+02 4.68D+00. 78 vectors produced by pass 2 Test12= 9.80D-15 1.23D-09 XBig12= 1.39D+00 3.40D-01. 78 vectors produced by pass 3 Test12= 9.80D-15 1.23D-09 XBig12= 1.28D-03 8.95D-03. 65 vectors produced by pass 4 Test12= 9.80D-15 1.23D-09 XBig12= 4.58D-07 7.43D-05. 15 vectors produced by pass 5 Test12= 9.80D-15 1.23D-09 XBig12= 5.86D-11 8.98D-07. 3 vectors produced by pass 6 Test12= 9.80D-15 1.23D-09 XBig12= 8.75D-15 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.073 8.503 161.197 -4.759 0.997 80.956 416.441 22.814 368.675 -23.323 -1.988 176.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1279.100S 2018-04-16T14:06:19.000+02:00 -88.33636 -24.25187 -18.82815 -18.80325 -18.80132 -18.76222 -14.06959 -10.03268 -10.01388 -9.99064 -9.98666 -9.97482 -9.95813 -9.94657 -9.94128 -9.92346 -7.92647 -5.94619 -5.94495 -5.94379 -1.05413 -1.00966 -0.99002 -0.97645 -0.91983 -0.89174 -0.82227 -0.74583 -0.73147 -0.69551 -0.67197 -0.65257 -0.60080 -0.59204 -0.54549 -0.52875 -0.50733 -0.47195 -0.47056 -0.45616 -0.44142 -0.43911 -0.43825 -0.42962 -0.42780 -0.40862 -0.40234 -0.38877 -0.37687 -0.36775 -0.36360 -0.35942 -0.32482 -0.32155 -0.31901 -0.31226 -0.30442 -0.28015 -0.27642 -0.27456 -0.27206 -0.26330 -0.22799 -0.21442 -0.14752 -0.10045 -0.07658 -0.06314 -0.02940 -0.01487 0.00300 0.02372 0.03210 0.07042 0.07382 0.08264 0.08925 0.10972 0.11427 0.12566 0.14378 0.15048 0.15481 0.16051 0.16147 0.17533 0.19084 0.19923 0.21060 0.23175 0.24112 0.24630 0.24747 0.25656 0.26386 0.27329 0.27731 0.28306 0.29015 0.30860 0.32239 0.32545 0.33729 0.34506 0.36892 0.37098 0.37629 0.38402 0.38801 0.39192 0.40448 0.41279 0.43280 0.45873 0.46867 0.48043 0.48754 0.50265 0.51105 0.55231 0.55633 0.57507 0.58508 0.60741 0.61713 0.62852 0.64735 0.66259 0.67563 0.68870 0.72900 0.74055 0.75499 0.76860 0.77834 0.78665 0.80714 0.81997 0.83180 0.84807 0.87624 0.90267 0.91113 0.93058 0.93963 0.95025 0.96845 1.00130 1.01288 1.02546 1.03153 1.03511 1.06115 1.07248 1.08300 1.11519 1.15998 1.19263 1.21168 1.28849 1.29740 1.35054 1.37611 1.40370 1.46429 1.65249 1.76729 1.79056 4.98825 5.04013 5.07398 7.27605 22.23731 22.38807 22.48847 22.52159 22.54759 22.59133 22.62400 22.68060 22.74716 31.46648 41.39561 41.41672 41.51904 41.53098 52.86447 191.50223 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 F O O O O N C C C C C C C C C H H H H H H H H H H 1.098593 -0.339436 -0.233475 -0.498558 -0.458436 -0.255858 -0.450075 -0.284759 0.542935 0.441535 -0.482631 -0.349220 -0.302033 0.223192 -0.527919 -0.796284 0.291733 0.319345 0.257099 0.323538 0.231281 0.229317 0.264063 0.241533 0.272621 0.241898 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 15 16 S F O O O O N C C C C C C C C C 1.098593 -0.339436 -0.233475 -0.498558 -0.458436 -0.255858 -0.126536 -0.284759 0.542935 0.441535 -0.190898 -0.029875 -0.044934 0.223192 0.196742 -0.040232 0.00000 -1.88559334e+00 9.91267995e-01 -1.58803165e-01 2.21073292e+02 8.50257416e+00 1.61196948e+02 -4.75945961e+00 9.96538226e-01 8.09556885e+01 -72.7784 -7.0057 -0.0015 -0.0014 0.0020 1.1641 3.0699 39.9535 50.5391 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 -72.7754 39.9438 50.5220 62.8930 87.1200 99.9715 112.9841 130.3585 159.1271 189.2320 204.1403 222.7063 231.9270 259.5978 293.2738 306.8427 318.6975 350.5232 369.7354 429.8587 446.8593 478.7945 546.8384 549.9047 574.0723 598.3812 615.6104 646.3439 668.6166 720.8822 753.4990 837.5391 839.8725 858.6364 891.0809 938.0970 973.7157 984.7469 987.3656 991.7893 1024.1221 1032.6276 1113.5963 1141.3742 1167.5170 1216.9569 1232.5544 1262.7003 1292.8060 1350.2886 1379.2930 1418.6086 1436.4794 1447.6585 1466.7077 1467.7628 1471.5287 1491.7753 1500.2209 1570.1077 1630.5967 1634.9059 2976.0719 2990.3961 3071.8478 3075.4174 3134.1569 3138.5364 3146.3637 3166.1067 3192.5349 3526.4172 1.0529 10.6814 7.4897 3.4540 5.4975 6.8561 3.9464 4.2693 4.3152 9.5125 7.6027 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