Gaussian 09 GINC-KIMIK2078 CBGUSER 000270559 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,9,12,8,5,11,7,6,10,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s3s6;s1s10;s9s11;s8;s8;s13;s14;s15s16;s1;s9;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-395.inp" -scrdir="/scratch/" chk=000270559.chk nprocshared=4 mem=3GB #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 000270559 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18 11 18 6 26 10 27 7 6 7 9 10 8 13 14 12 19 11 12 20 15 21 16 22 17 23 17 24 25 28 29 30 1.3744 1.451 1.36 1.0064 1.3828 0.9957 1.2149 1.4065 1.493 1.4057 1.414 1.4942 1.4018 1.4034 1.3936 1.0955 1.4077 1.4032 1.0853 1.3974 1.0902 1.3972 1.0924 1.3992 1.0883 1.3988 1.0885 1.0892 1.0941 1.0942 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 6 10 6 6 7 2 2 5 4 4 5 7 7 13 5 5 12 3 3 6 1 1 10 9 9 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 28 28 29 1 2 3 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 18 18 18 18 26 27 7 9 9 5 10 10 5 8 8 13 14 14 12 19 19 6 11 11 10 12 12 11 20 20 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 28 29 30 29 30 30 117.5979 111.0718 109.8801 123.0906 118.5784 118.2752 119.0567 120.7905 120.1478 120.3444 121.3133 118.3113 121.4873 118.4931 119.9957 122.0326 118.3564 119.6109 115.3521 124.7528 119.8946 113.0718 126.7139 120.214 119.1013 119.8996 120.9976 119.8639 120.0878 120.0483 119.9583 119.4805 120.5605 120.0713 119.9181 120.0104 119.9613 119.9306 120.1078 120.1462 119.9195 119.9344 110.0956 110.2152 101.613 112.0955 111.153 111.1927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 18 18 11 11 11 26 26 27 27 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 4 4 5 5 7 7 14 14 7 7 13 13 5 5 19 19 3 3 6 6 1 1 10 10 8 8 21 21 8 8 22 22 13 13 23 23 14 14 24 24 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 18 18 18 6 6 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 12 28 29 30 5 10 6 11 2 10 2 10 4 8 4 8 12 19 12 19 3 11 3 11 13 14 13 14 15 21 15 21 16 22 16 22 11 20 11 20 1 12 1 12 9 20 9 20 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 176.9392 -2.8732 63.2176 -60.9453 -178.9121 178.6326 -0.5488 174.5615 -5.6997 -0.1328 179.0541 -177.3661 1.8208 -136.7385 45.2587 40.5027 -137.5 -2.1323 177.7334 -179.5004 0.3653 -1.6483 178.5992 179.1791 -0.5734 -145.5999 32.6234 32.3826 -149.3941 178.313 -1.7597 0.116 -179.9567 -178.8258 0.8808 -0.5752 179.1314 1.1357 -179.3096 -178.7284 0.8263 -0.0012 179.8248 179.7266 -0.4474 179.9791 0.4294 0.1787 -179.371 0.348 -179.8261 -179.5792 0.2466 0.5694 -179.6353 -179.134 0.6612 -0.3547 179.7029 179.8197 -0.1228 -0.1057 179.8368 -179.9006 0.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7791 LenP2D= 25802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00785 0.01016 0.01464 0.01688 0.01826 0.01873 0.01946 0.01971 0.02003 0.02026 0.02031 0.02052 0.02076 0.02084 0.02087 0.02090 0.02101 0.02107 0.02109 0.02116 0.02118 0.02127 0.02148 0.03067 0.04482 0.10031 0.10595 0.15524 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16053 0.16964 0.21994 0.22003 0.22362 0.23475 0.24194 0.24347 0.24692 0.24948 0.24987 0.24993 0.25085 0.25241 0.27346 0.28398 0.33035 0.33895 0.34087 0.34184 0.34338 0.34541 0.34727 0.34897 0.34984 0.35011 0.35372 0.37679 0.39271 0.40411 0.41559 0.41711 0.42564 0.44267 0.44616 0.45211 0.45386 0.45676 0.45917 0.46014 0.46241 0.47255 0.48559 0.48712 0.50660 0.52055 0.84699 RFO step: Lambda=-3.25759832D-06. 1 2 3 0.00280788 0.00000352 0.00000000 0.00000270 0.00000146 0.00000146 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 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.66019 2.77127 2.63835 1.88080 2.66172 1.87434 2.40748 2.68950 2.84098 2.68657 2.66888 2.83371 2.68126 2.68412 2.66115 2.06752 2.66627 2.67216 2.06538 2.66516 2.06837 2.66205 2.06916 2.67323 2.07034 2.67590 2.07021 2.07118 2.08999 2.09002 2.07777 2.05166 1.89614 1.90576 2.17985 2.05658 2.04426 2.12545 2.06608 2.09045 2.07207 2.08838 2.12136 2.13407 2.06432 2.08239 2.14118 2.04477 2.09722 2.03261 2.13308 2.11729 1.97385 2.21825 2.09097 2.06936 2.09662 2.11720 2.09906 2.09009 2.09395 2.10163 2.06527 2.11626 2.09634 2.09272 2.09412 2.09388 2.09456 2.09473 2.09284 2.09479 2.09555 1.93378 1.93439 1.83930 1.91819 1.91778 1.91911 3.09715 -0.02746 1.08503 -1.04929 -3.12467 3.08849 -0.00016 3.10259 -0.01776 0.00356 3.09148 -3.05976 0.02816 -2.48271 0.71557 0.58111 -2.50380 -0.03701 3.09913 -3.10648 0.02966 -0.03495 3.08560 -3.12469 -0.00413 -2.66228 0.40423 0.42211 -2.79457 3.06612 -0.06190 0.00036 -3.12766 -3.08608 0.04942 -0.01729 3.11821 0.02047 -3.12337 -3.11551 0.02384 -0.01966 3.10632 -3.13900 -0.01301 3.12863 -0.01068 0.00504 -3.13428 0.01473 -3.12859 -3.14047 -0.00060 0.01906 -3.12769 -3.11626 0.02017 -0.01302 3.13238 3.13031 -0.00748 -0.00385 3.13393 -3.14029 -0.00250 -0.00035 0.00007 -0.00016 -0.00022 -0.00020 -0.00015 -0.00019 0.00006 0.00009 0.00025 0.00016 0.00023 0.00018 0.00027 0.00006 0.00002 0.00006 0.00020 0.00013 0.00023 0.00007 0.00013 0.00003 0.00018 0.00006 0.00027 0.00007 0.00006 0.00007 0.00006 0.00000 -0.00012 0.00007 0.00002 -0.00022 -0.00001 0.00023 -0.00014 0.00007 0.00008 0.00020 0.00035 -0.00055 -0.00011 0.00015 -0.00003 -0.00007 0.00003 0.00004 -0.00004 0.00010 -0.00006 0.00013 -0.00015 0.00002 0.00005 0.00002 -0.00006 0.00005 -0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00009 0.00005 0.00008 -0.00008 0.00003 -0.00014 -0.00004 -0.00012 -0.00013 -0.00006 -0.00007 0.00005 0.00003 0.00001 -0.00002 0.00013 0.00010 0.00004 0.00001 -0.00012 -0.00006 -0.00012 -0.00005 0.00004 0.00001 -0.00004 -0.00006 -0.00001 -0.00002 0.00005 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00004 0.00003 -0.00003 0.00001 -0.00008 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00006 0.00002 -0.00004 0.00003 0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00003 -0.00009 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00003 0.00002 0.00002 -0.00003 -0.00011 0.00003 0.00000 0.00001 0.00029 0.00002 -0.00022 -0.00029 -0.00005 0.00022 -0.00036 -0.00009 -0.00052 0.00012 -0.00021 0.00042 0.00014 0.00010 -0.00015 -0.00018 0.00018 0.00025 -0.00008 -0.00001 0.00068 0.00108 0.00004 0.00043 0.00031 0.00019 -0.00009 -0.00021 -0.00024 -0.00026 0.00015 0.00013 -0.00008 -0.00007 -0.00004 -0.00003 0.00007 0.00014 0.00000 0.00007 0.00005 0.00005 -0.00003 -0.00004 -0.00002 -0.00004 0.00010 0.00008 -0.00009 -0.00006 -0.00007 -0.00004 0.00008 0.00001 0.00010 0.00003 -0.00002 0.00004 -0.00005 0.00001 -0.00077 0.00021 -0.00038 -0.00048 -0.00047 -0.00032 -0.00028 0.00043 0.00058 0.00062 0.00039 0.00091 0.00046 0.00062 0.00011 0.00004 0.00012 0.00041 0.00038 0.00051 0.00010 0.00031 0.00009 0.00040 0.00018 0.00057 0.00020 0.00018 0.00018 0.00018 0.00001 -0.00046 0.00038 0.00011 -0.00001 -0.00027 0.00032 -0.00012 -0.00015 0.00038 0.00027 0.00080 -0.00105 0.00009 0.00028 -0.00031 -0.00009 -0.00003 0.00012 -0.00019 0.00039 -0.00025 0.00057 -0.00059 0.00002 0.00024 0.00014 -0.00038 0.00027 -0.00007 -0.00019 0.00017 -0.00029 0.00012 -0.00011 0.00004 0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00001 -0.00001 -0.00009 0.00022 -0.00001 -0.00013 0.00182 0.00160 -0.00092 -0.00120 -0.00099 -0.00160 -0.00397 0.00294 0.00508 -0.00264 -0.00025 -0.00321 -0.00082 0.00025 -0.00015 0.00079 0.00039 0.00094 0.00046 0.00042 -0.00005 0.00453 0.00242 0.00222 0.00011 -0.00425 -0.00338 -0.00386 -0.00300 0.00014 0.00008 -0.00076 -0.00082 0.00027 -0.00007 0.00113 0.00079 -0.00030 -0.00036 0.00019 0.00013 -0.00190 -0.00170 0.00034 0.00054 -0.00020 -0.00014 -0.00044 -0.00038 -0.00010 0.00009 -0.00003 0.00016 -0.00064 -0.00047 -0.00029 -0.00012 0.00060 0.00014 0.00040 -0.00006 -0.00022 0.00024 -0.00040 0.00006 -0.00081 0.00017 -0.00042 -0.00045 -0.00050 -0.00031 -0.00036 0.00039 0.00055 0.00058 0.00038 0.00090 0.00043 0.00058 0.00009 0.00005 0.00011 0.00039 0.00036 0.00048 0.00009 0.00028 0.00009 0.00037 0.00016 0.00053 0.00018 0.00017 0.00016 0.00016 0.00001 -0.00044 0.00044 0.00013 -0.00005 -0.00024 0.00035 -0.00016 -0.00010 0.00037 0.00027 0.00084 -0.00113 0.00007 0.00029 -0.00028 -0.00011 0.00000 0.00011 -0.00021 0.00043 -0.00026 0.00056 -0.00058 0.00003 0.00025 0.00014 -0.00039 0.00025 -0.00006 -0.00019 0.00015 -0.00027 0.00011 -0.00011 0.00004 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00005 0.00000 -0.00002 -0.00015 0.00025 0.00001 -0.00011 0.00179 0.00149 -0.00090 -0.00120 -0.00097 -0.00131 -0.00395 0.00272 0.00478 -0.00269 -0.00003 -0.00357 -0.00091 -0.00027 -0.00004 0.00058 0.00082 0.00107 0.00056 0.00028 -0.00023 0.00470 0.00267 0.00214 0.00010 -0.00357 -0.00231 -0.00383 -0.00256 0.00045 0.00027 -0.00085 -0.00103 0.00004 -0.00033 0.00128 0.00092 -0.00037 -0.00043 0.00015 0.00010 -0.00183 -0.00156 0.00034 0.00061 -0.00015 -0.00010 -0.00047 -0.00042 -0.00012 0.00006 0.00006 0.00024 -0.00073 -0.00053 -0.00036 -0.00016 0.00068 0.00015 0.00050 -0.00003 -0.00025 0.00028 -0.00045 0.00008 2.65938 2.77145 2.63793 1.88035 2.66122 1.87403 2.40712 2.68989 2.84153 2.68715 2.66926 2.83460 2.68169 2.68470 2.66124 2.06757 2.66638 2.67255 2.06574 2.66564 2.06846 2.66234 2.06925 2.67360 2.07050 2.67643 2.07039 2.07135 2.09015 2.09017 2.07778 2.05121 1.89659 1.90589 2.17980 2.05633 2.04461 2.12529 2.06597 2.09082 2.07234 2.08922 2.12023 2.13414 2.06461 2.08210 2.14107 2.04477 2.09733 2.03241 2.13351 2.11703 1.97440 2.21767 2.09100 2.06961 2.09676 2.11681 2.09931 2.09003 2.09376 2.10178 2.06501 2.11638 2.09623 2.09276 2.09419 2.09389 2.09455 2.09473 2.09284 2.09484 2.09550 1.93377 1.93437 1.83915 1.91844 1.91779 1.91900 3.09894 -0.02597 1.08413 -1.05049 -3.12565 3.08717 -0.00410 3.10531 -0.01298 0.00087 3.09145 -3.06333 0.02725 -2.48298 0.71553 0.58169 -2.50298 -0.03593 3.09969 -3.10620 0.02943 -0.03025 3.08827 -3.12255 -0.00403 -2.66586 0.40192 0.41828 -2.79713 3.06658 -0.06163 -0.00049 -3.12869 -3.08605 0.04910 -0.01602 3.11913 0.02010 -3.12379 -3.11535 0.02394 -0.02149 3.10476 -3.13866 -0.01240 3.12849 -0.01078 0.00457 -3.13470 0.01461 -3.12854 -3.14040 -0.00036 0.01833 -3.12822 -3.11662 0.02001 -0.01234 3.13253 3.13081 -0.00751 -0.00410 3.13421 -3.14074 -0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000548 0.000109 0.009841 0.002809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.944297e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18 11 18 6 26 10 27 7 6 7 9 10 8 13 14 12 19 11 12 20 15 21 16 22 17 23 17 24 25 28 29 30 1.4077 1.4665 1.3962 0.9953 1.4085 0.9919 1.274 1.4232 1.5034 1.4217 1.4123 1.4995 1.4189 1.4204 1.4082 1.0941 1.4109 1.414 1.093 1.4103 1.0945 1.4087 1.095 1.4146 1.0956 1.416 1.0955 1.096 1.106 1.106 1.0995 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 6 10 6 6 7 2 2 5 4 4 5 7 7 13 5 5 12 3 3 6 1 1 10 9 9 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 28 28 29 1 2 3 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 18 18 18 18 26 27 7 9 9 5 10 10 5 8 8 13 14 14 12 19 19 6 11 11 10 12 12 11 20 20 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 28 29 30 29 30 30 117.5512 108.6409 109.1921 124.8963 117.8332 117.1274 121.7793 118.3774 119.7741 118.7207 119.6553 121.5448 122.2733 118.2768 119.312 122.6803 117.1568 120.1621 116.4601 122.2167 121.3118 113.0931 127.0962 119.8037 118.5658 120.1277 121.3064 120.2672 119.7536 119.9746 120.4145 118.3315 121.253 120.1116 119.9043 119.9841 119.9707 120.0095 120.0192 119.9111 120.0224 120.0662 110.7972 110.8322 105.3841 109.9039 109.8805 109.9566 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 18 18 11 11 11 26 26 27 27 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 4 4 5 5 7 7 14 14 7 7 13 13 5 5 19 19 3 3 6 6 1 1 10 10 8 8 21 21 8 8 22 22 13 13 23 23 14 14 24 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 18 18 18 6 6 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 12 28 29 30 5 10 6 11 2 10 2 10 4 8 4 8 12 19 12 19 3 11 3 11 13 14 13 14 15 21 15 21 16 22 16 22 11 20 11 20 1 12 1 12 9 20 9 20 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 177.4538 -1.5735 62.1676 -60.1197 -179.0305 176.9573 -0.009 177.7652 -1.0176 0.2039 177.1288 -175.3115 1.6134 -142.249 40.9989 33.2951 -143.4571 -2.1204 177.5672 -177.9881 1.6995 -2.0025 176.7921 -179.0315 -0.2368 -152.5376 23.1604 24.1848 -160.1172 175.6758 -3.5466 0.0209 -179.2015 -176.8196 2.8317 -0.9908 178.6605 1.1731 -178.9557 -178.5054 1.3659 -1.1267 177.9791 -179.8513 -0.7454 179.2575 -0.6121 0.2887 -179.5809 0.8439 -179.2553 -179.9354 -0.0346 1.0922 -179.2033 -178.5488 1.1557 -0.7458 179.4722 179.3535 -0.4286 -0.2209 179.5611 -179.9253 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,9,12,8,5,11,7,6,10,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s3s6;s1s10;s9s11;s8;s8;s13;s14;s15s16;s1;s9;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.732295 0.000000 2.737509 2.703696 0.000000 6.369037 3.926993 5.871077 0.000000 4.189654 2.384524 3.665718 2.353196 0.000000 3.637240 1.360017 2.363425 3.542695 1.406502 0.000000 5.682432 2.882822 4.912594 1.214851 1.493000 2.549558 0.000000 6.541902 2.903934 5.310327 2.365464 2.564722 3.123305 1.494225 0.000000 3.715553 3.657064 4.169239 2.888871 1.405744 2.417845 2.488689 3.726604 0.000000 2.320964 2.412012 1.382774 4.728350 2.444430 1.413982 3.835805 4.487916 2.789398 0.000000 1.374419 3.689292 2.472379 5.007043 2.821984 2.442311 4.313459 5.226995 2.411091 1.407652 0.000000 2.482755 4.178281 3.733408 4.250320 2.448746 2.818592 3.790252 4.922029 1.393590 2.436927 1.403242 0.000000 6.402411 3.036234 5.109266 3.566585 3.018938 3.266146 2.527020 1.401803 4.084405 4.429900 5.199736 5.060910 0.000000 7.810468 3.750168 6.376174 2.873094 3.779779 4.265346 2.490559 1.403374 4.946858 5.672166 6.495899 6.194606 2.429302 0.000000 7.570950 3.948015 6.033619 4.738314 4.393855 4.468153 3.802990 2.422556 5.477366 5.574747 6.446819 6.409366 1.397445 2.799247 0.000000 8.789254 4.514307 7.131728 4.243961 4.945928 5.238744 3.779741 2.424817 6.146660 6.600070 7.527464 7.335588 2.801907 1.397150 2.424911 0.000000 8.683616 4.597580 6.981151 5.009594 5.192599 5.322136 4.290198 2.796569 6.366752 6.558181 7.505961 7.426627 2.422814 2.420902 1.399176 1.398813 0.000000 1.450995 6.055120 4.186935 7.093413 5.113456 4.854876 6.568371 7.562902 4.281129 3.661626 2.417056 2.890614 7.460264 8.858425 8.678003 9.901962 9.821456 0.000000 4.627073 4.533221 5.264055 2.649427 2.153887 3.404256 2.656589 3.957435 1.095540 3.884742 3.405323 2.156627 4.451696 5.062948 5.821254 6.302073 6.620344 4.957881 0.000000 2.789104 5.263266 4.635096 4.927249 3.425054 3.903724 4.639909 5.825443 2.151224 3.426370 2.171524 1.085278 5.962084 7.087997 7.306868 8.249889 8.344141 2.614793 2.475961 0.000000 5.577447 3.016578 4.548213 3.861659 2.716991 2.892977 2.748976 2.164654 3.566325 3.812502 4.443108 4.345425 1.090155 3.417889 2.160312 3.892057 3.410967 6.587232 4.040940 5.209776 0.000000 8.160857 4.211219 6.823568 2.625235 4.063679 4.660742 2.678456 2.161386 5.143288 6.067179 6.827022 6.437816 3.415526 1.092368 3.891515 2.167322 3.414913 9.155289 5.150315 7.287202 4.315286 0.000000 7.756984 4.521186 6.247690 5.675299 5.050784 4.991565 4.681467 3.408976 6.033698 5.909715 6.751884 6.811478 2.157351 3.887496 1.088255 3.410593 2.159892 8.852299 6.429805 7.673294 2.486101 4.979749 0.000000 9.776008 5.380046 8.044055 4.930365 5.887439 6.180209 4.646991 3.411319 7.086472 7.555910 8.509192 8.306871 3.890379 2.157398 3.411512 1.088472 2.160781 10.897411 7.189551 9.215907 4.980527 2.495681 4.309744 0.000000 9.608323 5.505108 7.806829 6.076858 6.255452 6.307106 5.379382 3.885798 7.425894 7.492251 8.477054 8.451390 3.408959 3.407554 2.159729 2.159562 1.089231 10.768884 7.683359 9.367573 4.309213 4.315228 2.486765 2.488357 0.000000 4.662486 1.006410 2.199284 4.912434 3.238205 1.961308 3.883861 3.844605 4.378036 2.461174 3.861249 4.642181 3.794472 4.613170 4.523832 5.222474 5.183240 6.072551 5.340875 5.712880 3.688347 5.087885 4.941396 6.041848 5.982348 0.000000 2.268585 3.690032 0.995698 6.642531 4.396468 3.210261 5.740319 6.234133 4.648252 1.959557 2.535476 3.925278 6.005433 7.337436 6.940648 8.114057 7.937661 3.650937 5.731334 4.661886 5.356543 7.764364 7.089352 9.034994 8.753164 3.171387 0.000000 2.096044 6.354735 4.711113 7.106480 5.179313 5.100791 6.577369 7.521927 4.219478 4.040925 2.735140 2.874769 7.312816 8.870659 8.509620 9.877448 9.716966 1.094113 4.769366 2.400369 6.368811 9.231697 8.616993 10.905419 10.647800 6.468075 4.285601 0.000000 2.097572 6.296411 4.662731 6.902088 5.158426 5.060856 6.549034 7.700983 4.210144 4.001791 2.720903 2.880718 7.791307 8.932392 9.082716 10.075353 10.141932 1.094173 4.762092 2.437547 7.004216 9.101328 9.372000 11.027412 11.137312 6.396170 4.203300 1.815191 0.000000 1.988187 6.713342 4.516136 8.104774 6.050200 5.617892 7.528904 8.456980 5.322952 4.305379 3.254407 3.944265 8.283920 9.746676 9.440303 10.742310 10.604449 1.098172 6.042644 3.711902 7.392487 10.070300 9.546118 11.738890 11.515564 6.583924 3.778241 1.808378 1.808856 0.000000 0.9871882 0.2293123 0.2062798 -9.97452 -9.97254 -9.96863 -9.96670 -9.90861 -9.90758 -9.90556 -9.90239 -9.90205 -9.90068 -9.89954 -9.89866 -9.89747 -1.01251 -0.99508 -0.97473 -0.96710 -0.78873 -0.77971 -0.71385 -0.69020 -0.68160 -0.67501 -0.65860 -0.58835 -0.57516 -0.56039 -0.54488 -0.52545 -0.51168 -0.48999 -0.47000 -0.44856 -0.44374 -0.44070 -0.42274 -0.40555 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4.680258 3.447228 7.150828 7.867241 8.755605 8.446255 3.923824 2.174455 3.443214 1.095509 2.181153 11.167894 7.130058 9.314558 5.018354 2.524795 4.348697 0.000000 9.968667 5.752026 8.184503 6.118525 6.387511 6.517719 5.428357 3.931264 7.590547 7.770690 8.768385 8.696388 3.440376 3.439002 2.180339 2.182080 1.096020 11.138878 7.782685 9.617401 4.343826 4.355910 2.510526 2.513202 0.000000 4.601767 0.995275 2.141760 5.107647 3.271430 1.956560 3.996294 4.028610 4.390091 2.404254 3.811798 4.630062 3.773115 5.046742 4.626536 5.701706 5.523050 6.032000 5.356447 5.704641 3.389713 5.594370 4.920250 6.622433 6.349403 0.000000 2.201007 3.687873 0.991857 6.724918 4.419729 3.229693 5.795463 6.379457 4.643576 1.971356 2.500094 3.904046 6.091815 7.636447 7.138033 8.486363 8.269085 3.599624 5.725364 4.639612 5.284539 8.078317 7.244524 9.476817 9.130518 3.117971 0.000000 2.127331 6.429097 4.725137 7.136958 5.263987 5.166681 6.666587 7.721977 4.291237 4.087686 2.779096 2.929851 7.634237 9.065604 8.898578 10.152835 10.080938 1.105973 4.855212 2.456422 6.725690 9.335842 9.073509 11.168653 11.052539 6.453043 4.243702 0.000000 2.127779 6.363447 4.675390 6.922909 5.236225 5.128369 6.619849 7.850329 4.267874 4.053571 2.765068 2.921509 8.029611 9.086803 9.376173 10.293408 10.425311 1.105991 4.827228 2.472584 7.261005 9.184057 9.711740 11.239200 11.453236 6.373849 4.185036 1.810870 0.000000 2.053057 6.804482 4.571010 8.173357 6.160175 5.720324 7.641547 8.674131 5.408284 4.403401 3.336482 4.014324 8.578898 10.001644 9.818742 11.080021 11.000518 1.099509 6.130509 3.768790 7.673039 10.260317 9.967494 12.087324 11.958139 6.590980 3.800363 1.805308 1.806165 0.000000 1.0060460 0.2183405 0.1935211 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7742 LenP2D= 25486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.62D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.218561768393 -840.230930738756 -0.012368970362 -840.416310622151 -0.185379883395 -840.443495057399 -0.027184435248 -840.495681963352 -0.052186905953 -840.498991154244 -0.003309190892 -840.499231908472 -0.000240754228 -840.499341864751 -0.000109956279 -840.499351588900 -0.000009724150 -840.499298386335 0.000053202566 -840.499298320695 0.000000065640 -840.499298665580 -0.000000344885 -840.499298733985 -0.000000068406 -840.499298758685 -0.000000024700 -840.499298759450 -0.000000000764 -840.499298759468 -0.000000000018 -840.499298759476 -0.000000000008 -840.499298759 17 8.373555622807e+02 -4.466068835685e+03 1.537371379075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86312380e+00 -1.01996027e+00 8.85195872e-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 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009962605 -0.001010825 0.011476051 0.008700444 0.010619229 0.032628626 -0.014250203 0.000456435 0.016330495 0.012628360 0.041460357 -0.066774711 -0.000149453 -0.002073373 -0.004587124 -0.013712217 -0.009037698 -0.009410776 -0.010175182 -0.035451375 0.058239371 -0.005060804 0.004818373 -0.003664385 0.004188727 0.000830243 -0.011289910 0.016577187 0.002057152 -0.014401438 0.012667688 0.003846464 0.004505165 -0.006262013 -0.001444759 -0.003720412 -0.005523152 -0.005346241 0.001913731 0.003622958 0.007047744 -0.005030816 -0.001674056 -0.008621074 0.003458853 0.006535582 0.007091269 -0.001397834 0.008675528 -0.003910722 0.006165195 -0.005857994 -0.000147633 0.013378259 0.000848006 0.000344786 0.000962052 -0.003582424 -0.001907823 -0.003809515 -0.003299012 -0.001677334 -0.000412509 -0.001242287 0.001438051 -0.001381150 0.000070843 -0.004632257 0.002335587 0.004126977 0.002744757 0.000530485 0.003723229 -0.001493981 0.002592582 0.003522867 -0.001281228 -0.010636307 0.004237368 0.000097526 0.000302909 -0.000725931 -0.005584707 -0.005552801 -0.002890640 0.003136385 -0.006637607 -0.005757791 -0.002367739 -0.006112067 0.066774711 0.013133022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.509537534596 -840.510836187855 -0.001298653259 -840.510829781441 0.000006406414 -840.510851157400 -0.000021375959 -840.510855087685 -0.000003930285 -840.510875706802 -0.000020619118 -840.510875488792 0.000000218010 -840.510875901284 -0.000000412492 -840.510875960008 -0.000000058724 -840.510875978455 -0.000000018446 -840.510875979944 -0.000000001489 -840.510875980042 -0.000000000098 -840.510875980016 0.000000000026 -840.510875980 13 8.365065526343e+02 -4.427505199074e+03 1.518569039514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 V V V V V V V V V V V V V V V V -18.820460 -18.809488 -18.795750 -18.741300 -9.983483 -9.980757 -9.980296 -9.974784 -9.971215 -9.918774 -9.917464 -9.914367 -9.910953 -9.909061 -9.907069 -9.905214 -9.904452 -9.902586 -1.003619 -0.985429 -0.966229 -0.934994 -0.788875 -0.774901 -0.711346 -0.688720 -0.682525 -0.673314 -0.657945 -0.588221 -0.574364 -0.560799 -0.543832 -0.523733 -0.509632 -0.488480 -0.467471 -0.449830 -0.443772 -0.434377 -0.423343 -0.406763 -0.400957 -0.393094 -0.387142 -0.371494 -0.370713 -0.368265 -0.347471 -0.342095 -0.330480 -0.328842 -0.317511 -0.312493 -0.309901 -0.308592 -0.302219 -0.294774 -0.274830 -0.224558 -0.223170 -0.208831 -0.196308 -0.190499 -0.091301 -0.037192 -0.034378 -0.031630 -0.003888 0.013939 0.047526 0.073982 0.086493 0.090804 0.100394 0.105131 0.118058 0.133272 0.135302 0.140845 0.143017 0.151251 0.153708 0.156542 0.162052 0.167520 0.185711 0.196428 0.211423 0.213074 0.217784 0.222807 0.234250 0.250335 0.261217 0.262057 0.268941 0.276839 0.281262 0.283187 0.292450 0.301919 0.305033 0.321938 0.331596 0.337838 0.348559 0.354053 0.360572 0.364226 0.366821 0.378395 0.380888 0.389840 0.391795 0.400673 0.404051 0.407143 0.410997 0.413023 0.421363 0.435395 0.440174 0.448839 0.461144 0.467946 0.482950 0.492617 0.505105 0.519469 0.528628 0.536830 0.557239 0.567652 0.578795 0.602145 0.609911 0.617454 0.633723 0.650876 0.657481 0.673204 0.677253 0.691431 0.706927 0.726408 0.732869 0.774345 0.783466 0.793004 0.825103 0.843831 0.851628 0.861947 0.878599 0.898608 0.904267 0.915581 0.924306 0.960968 0.969206 0.978179 0.998205 1.027223 1.029795 1.050214 1.052733 1.066622 1.081253 1.105350 1.106929 1.119646 1.133032 1.159980 1.165179 1.193073 1.203801 1.271397 1.278937 1.345522 1.417072 1.497318 1.669860 1.696829 1.763180 1.788834 22.237523 22.408507 22.493533 22.529823 22.554225 22.561519 22.578642 22.613129 22.659249 22.679646 22.687971 22.711322 22.777408 22.782316 41.501416 41.524886 41.539233 41.557691 29.116945 29.117396 29.116561 29.117231 15.955291 15.955107 15.954729 15.953632 15.958432 15.952975 15.954359 15.954604 15.953471 15.956118 15.954266 15.955707 15.955673 15.954530 2.442264 2.565713 2.712069 2.598301 1.643808 1.511544 1.764418 1.703132 1.759298 1.617167 1.672971 1.675148 1.808849 1.626448 1.471950 1.592484 1.683917 1.482987 1.494766 1.656244 1.532087 1.191275 1.425697 1.474696 1.414524 1.258824 1.372488 1.252365 1.416868 1.621585 2.099420 1.457910 1.882534 1.856952 1.836563 1.816763 1.968082 1.668066 1.652018 1.506043 1.691199 1.159405 1.382775 1.776333 2.007418 2.210882 1.830146 1.606565 1.497159 1.626545 1.947077 1.848740 1.861228 1.274297 1.793114 1.733769 1.876027 1.246405 1.875758 1.266940 1.493825 1.293186 1.424985 1.267613 1.349644 1.843857 1.558178 1.833132 1.686667 2.189572 1.266297 1.118188 1.141784 1.411211 1.466215 1.496297 1.851623 1.722772 1.355639 2.009745 1.352364 1.546078 1.514091 1.365025 1.312276 1.786280 1.860960 1.565469 1.653452 1.700299 2.210513 1.686223 1.599735 1.941388 1.903190 1.865363 1.656063 2.061110 1.915094 1.678194 1.675084 1.931654 1.773959 1.886887 2.120460 1.859113 2.159660 1.943459 1.936056 1.752404 2.316187 2.385712 2.323785 1.846282 2.339101 2.206854 2.254913 2.845850 2.391762 2.348608 3.267198 1.819186 2.254133 2.296427 2.370078 2.448930 2.813781 2.745091 2.782956 2.513118 2.701939 2.510194 2.622749 2.800008 2.546503 2.500298 2.927653 2.904294 2.967924 2.862150 2.736354 2.850654 2.931521 2.931193 2.894902 2.762759 2.530038 2.960219 2.870287 2.779419 2.989653 2.755321 2.958107 2.769169 2.722497 2.789274 2.975328 3.008333 2.669822 2.693461 2.791393 2.716954 2.888724 2.909692 5.186178 5.043628 5.221199 5.284135 57.411188 57.404979 57.390312 57.414125 57.406837 57.406027 57.409510 57.403585 57.398176 57.390127 57.395344 57.396974 57.380977 57.384890 105.845881 105.842747 105.842641 105.844209 8.365065526343D+02 PT1717.100S 2018-03-16T20:57:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.302507 -0.419317 -0.470773 -0.181578 0.212746 0.077966 -0.016228 0.376950 -0.381798 -0.025051 0.271562 -0.367347 -0.361300 -0.379101 -0.241721 -0.237367 -0.237821 -0.526189 0.262745 0.247154 0.249317 0.264037 0.229471 0.231443 0.230988 0.390657 0.394547 0.232198 0.233709 0.242608 0.00000 -9.98076 -9.98030 -9.97478 -9.97121 -9.91877 -9.91746 -9.91437 -9.91095 -9.90906 -9.90707 -9.90521 -9.90445 -9.90259 -1.00362 -0.98543 -0.96623 -0.93499 -0.78888 -0.77490 -0.71135 -0.68872 -0.68253 -0.67331 -0.65794 -0.58822 -0.57436 -0.56080 -0.54383 -0.52373 -0.50963 -0.48848 -0.46747 -0.44983 -0.44377 -0.43438 -0.42334 -0.40676 -0.40096 -0.39309 -0.38714 -0.37149 -0.37071 -0.36826 -0.34747 -0.34210 -0.33048 -0.32884 -0.31751 -0.31249 -0.30990 -0.30859 -0.30222 -0.29477 -0.27483 -0.22456 -0.22317 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 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-0.358939 -0.244504 -0.236892 -0.231941 -0.521765 0.269484 0.244948 0.242733 0.268836 0.226543 0.228713 0.228405 0.390546 0.396852 0.230635 0.232325 0.245110 0.00000 -1.86163154e+00 -1.06557356e+00 6.85170732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7318 -2.7084 1.7415 5.7235 -69.0808 -104.3747 -103.9887 4.5409 9.1336 2.1640 23.4006 -11.8933 -11.5073 4.5409 9.1336 2.1640 -105.0808 69.3167 16.4629 -3.9650 -3.8252 -2.1207 -35.5133 8.2844 6.4891 -17.2205 -4548.1312 -470.1461 -1006.6350 50.5463 58.2010 -172.6938 68.0520 -106.1516 111.0021 -1001.1319 -1074.0441 -255.2241 -1.1664 -15.7438 -72.9183 0 -840.510876 7.039E-9 1.395E-4 17.3977903,-8.8424065,-8.5553838,3.376018,6.7905721,1.6089171 C01 [X(C14H12O4)] -1.8616315 -1.0655736 0.6851707 @ 0.000310962 0.000115810 -0.000092300 -0.000126032 -0.000309492 0.000046459 -0.000093899 0.000155470 -0.000201351 -0.000081436 -0.000083303 0.000162641 0.000152284 0.000057037 0.000119845 0.000128186 0.000222415 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AuxInfo=1/0/N:18,17,15,16,13,14,9,12,8,5,11,7,6,10,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s3s6;s1s10;s9s11;s8;s8;s13;s14;s15s16;s1;s9;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000270559 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,9,12,8,5,11,7,6,10,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s3s6;s1s10;s9s11;s8;s8;s13;s14;s15s16;s1;s9;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-922.inp" -scrdir="/scratch/" chk=000270559-Freq.chk nprocshared=4 mem=3GB #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 000270559 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000472 0.000143 0.027632 0.008054 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.693381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.9187350052 204 480 204 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 30 30 30 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 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,9,12,8,5,11,7,6,10,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s3s6;s1s10;s9s11;s8;s8;s13;s14;s15s16;s1;s9;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758162 0.000000 2.716062 2.704020 0.000000 6.422752 4.149646 5.988562 0.000000 4.251858 2.463282 3.711508 2.392476 0.000000 3.678539 1.396155 2.398187 3.641011 1.423223 0.000000 5.753517 3.018938 4.992487 1.273985 1.503382 2.594971 0.000000 6.705623 3.068203 5.475163 2.400433 2.620606 3.219794 1.499533 0.000000 3.767028 3.732113 4.195863 2.850390 1.421672 2.436415 2.496080 3.801724 0.000000 2.351690 2.412091 1.408524 4.784263 2.452852 1.412312 3.866591 4.597100 2.788723 0.000000 1.407712 3.716185 2.468531 5.031038 2.852474 2.461000 4.351844 5.352419 2.426306 1.410931 0.000000 2.526348 4.241708 3.748939 4.229815 2.483189 2.847845 3.819405 5.035125 1.408220 2.444081 1.414048 0.000000 6.610231 2.981902 5.194787 3.655064 3.088748 3.282201 2.556150 1.418863 4.262246 4.508311 5.370327 5.276753 0.000000 8.032214 4.124957 6.703013 2.845930 3.869853 4.483676 2.506805 1.420375 4.987294 5.890336 6.668843 6.292631 2.450283 0.000000 7.856012 3.986922 6.228311 4.813543 4.492775 4.559519 3.841683 2.453460 5.666474 5.736783 6.680976 6.659311 1.410343 2.825161 0.000000 9.080831 4.891037 7.523759 4.234582 5.059870 5.482209 3.809370 2.455157 6.230927 6.870206 7.759826 7.489470 2.828324 1.408698 2.450304 0.000000 9.006024 4.836037 7.319434 5.049261 5.313676 5.516053 4.332540 2.835247 6.517385 6.807540 7.767674 7.648979 2.447859 2.445922 1.414613 1.416024 0.000000 1.466495 6.106410 4.180693 7.132768 5.191961 4.912720 6.649540 7.738752 4.348214 3.703133 2.458049 2.944152 7.721757 9.054564 9.007887 10.171038 10.152909 0.000000 4.685374 4.607327 5.288776 2.533280 2.153614 3.415384 2.632125 3.991118 1.094085 3.882349 3.424093 2.174480 4.634786 5.003104 5.994608 6.287234 6.709313 5.037404 0.000000 2.837354 5.334491 4.652611 4.881435 3.465544 3.940652 4.669052 5.940544 2.173172 3.443431 2.190933 1.092950 6.214047 7.156670 7.588884 8.379144 8.569765 2.673893 2.506626 0.000000 5.744652 2.718886 4.454944 3.984449 2.760517 2.760267 2.781764 2.180044 3.802645 3.773066 4.582772 4.604711 1.094535 3.442715 2.174756 3.922850 3.439358 6.853191 4.333058 5.538179 0.000000 8.339876 4.656936 7.172427 2.528493 4.130435 4.897082 2.674877 2.166228 5.106653 6.283089 6.957416 6.458375 3.432934 1.094954 3.919720 2.187206 3.446944 9.282612 4.978429 7.254600 4.334350 0.000000 8.061034 4.452155 6.386934 5.770560 5.149405 5.039442 4.726799 3.445155 6.261728 6.047325 7.002314 7.105854 2.174860 3.920684 1.095574 3.443241 2.179559 9.227595 6.666043 8.022071 2.503394 5.015154 0.000000 10.087897 5.832791 8.505990 4.900299 6.010255 6.466084 4.680258 3.447228 7.150828 7.867241 8.755606 8.446255 3.923824 2.174455 3.443214 1.095508 2.181152 11.167894 7.130058 9.314558 5.018354 2.524796 4.348697 0.000000 9.968667 5.752025 8.184502 6.118524 6.387511 6.517718 5.428357 3.931264 7.590547 7.770690 8.768385 8.696387 3.440376 3.439002 2.180339 2.182080 1.096019 11.138878 7.782685 9.617401 4.343825 4.355910 2.510526 2.513202 0.000000 4.601768 0.995274 2.141760 5.107647 3.271430 1.956560 3.996293 4.028610 4.390091 2.404254 3.811799 4.630062 3.773115 5.046741 4.626535 5.701706 5.523050 6.032001 5.356447 5.704640 3.389714 5.594369 4.920250 6.622433 6.349402 0.000000 2.201007 3.687872 0.991856 6.724917 4.419729 3.229693 5.795462 6.379456 4.643575 1.971355 2.500094 3.904045 6.091814 7.636447 7.138032 8.486363 8.269085 3.599624 5.725363 4.639611 5.284539 8.078316 7.244524 9.476816 9.130517 3.117971 0.000000 2.127330 6.429097 4.725137 7.136958 5.263987 5.166681 6.666587 7.721976 4.291237 4.087685 2.779095 2.929851 7.634237 9.065604 8.898577 10.152836 10.080938 1.105972 4.855212 2.456422 6.725691 9.335842 9.073508 11.168654 11.052539 6.453043 4.243702 0.000000 2.127779 6.363447 4.675390 6.922908 5.236225 5.128369 6.619849 7.850328 4.267874 4.053570 2.765067 2.921509 8.029611 9.086803 9.376173 10.293408 10.425311 1.105991 4.827228 2.472583 7.261005 9.184057 9.711739 11.239200 11.453235 6.373849 4.185036 1.810870 0.000000 2.053057 6.804483 4.571010 8.173357 6.160175 5.720324 7.641546 8.674131 5.408283 4.403400 3.336481 4.014324 8.578898 10.001643 9.818741 11.080021 11.000518 1.099509 6.130508 3.768789 7.673040 10.260317 9.967494 12.087324 11.958138 6.590980 3.800363 1.805308 1.806165 0.000000 C14H12O4 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 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,9,12,8,5,11,7,6,10,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s7;s5;s3s6;s1s10;s9s11;s8;s8;s13;s14;s15s16;s1;s9;s12;s13;s14;s15;s16;s17;s2;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0060460 0.2183405 0.1935211 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= 8778 NPrTT= 45564 LenC2= 7742 LenP2D= 25486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.62D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.240132071262 -840.190106382232 0.050025689030 -840.387602918318 -0.197496536086 -840.464225954000 -0.076623035683 -840.506148127507 -0.041922173507 -840.510494505500 -0.004346377993 -840.510790580623 -0.000296075123 -840.510896801787 -0.000106221165 -840.510915755354 -0.000018953567 -840.510907076817 0.000008678537 -840.510906820388 0.000000256429 -840.510907398994 -0.000000578606 -840.510907475323 -0.000000076329 -840.510907531649 -0.000000056325 -840.510907533186 -0.000000001537 -840.510907533286 -0.000000000100 -840.510907533339 -0.000000000053 -840.510907533310 0.000000000028 -840.510907533 18 8.365064133750e+02 -4.427504767117e+03 1.518568711203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940993. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 5.79D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.40D+02 1.98D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 6.13D-01 7.14D-02. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 4.12D-04 1.69D-03. 73 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 6.68D-08 1.75D-05. 12 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 1.05D-11 4.31D-07. 3 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 1.90D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.348 7.686 158.328 12.531 -8.312 96.748 451.316 6.392 371.260 38.996 -28.648 176.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1748.300S 2018-03-16T21:05:20.000+01:00 -18.82047 -18.80949 -18.79575 -18.74130 -9.98350 -9.98076 -9.98030 -9.97480 -9.97121 -9.91878 -9.91748 -9.91438 -9.91095 -9.90906 -9.90707 -9.90521 -9.90446 -9.90259 -1.00362 -0.98543 -0.96623 -0.93500 -0.78889 -0.77490 -0.71135 -0.68872 -0.68253 -0.67332 -0.65795 -0.58822 -0.57437 -0.56080 -0.54383 -0.52374 -0.50964 -0.48848 -0.46747 -0.44983 -0.44377 -0.43438 -0.42334 -0.40676 -0.40096 -0.39310 -0.38715 -0.37150 -0.37072 -0.36827 -0.34747 -0.34210 -0.33048 -0.32885 -0.31751 -0.31250 -0.30990 -0.30859 -0.30222 -0.29478 -0.27483 -0.22456 -0.22317 -0.20883 -0.19631 -0.19050 -0.09131 -0.03720 -0.03438 -0.03164 -0.00390 0.01394 0.04752 0.07398 0.08648 0.09079 0.10039 0.10514 0.11805 0.13327 0.13530 0.14084 0.14302 0.15125 0.15371 0.15653 0.16204 0.16752 0.18571 0.19642 0.21142 0.21309 0.21775 0.22277 0.23424 0.25033 0.26119 0.26203 0.26892 0.27684 0.28124 0.28318 0.29244 0.30191 0.30500 0.32193 0.33158 0.33781 0.34852 0.35405 0.36056 0.36421 0.36677 0.37839 0.38088 0.38982 0.39179 0.40064 0.40401 0.40708 0.41103 0.41301 0.42135 0.43541 0.44017 0.44884 0.46114 0.46791 0.48296 0.49260 0.50510 0.51947 0.52863 0.53682 0.55725 0.56763 0.57880 0.60213 0.60991 0.61746 0.63373 0.65083 0.65749 0.67319 0.67724 0.69143 0.70692 0.72641 0.73287 0.77435 0.78345 0.79299 0.82508 0.84383 0.85164 0.86193 0.87859 0.89860 0.90427 0.91558 0.92429 0.96096 0.96918 0.97817 0.99819 1.02720 1.02980 1.05021 1.05273 1.06659 1.08121 1.10533 1.10693 1.11961 1.13304 1.15995 1.16513 1.19306 1.20379 1.27141 1.27893 1.34551 1.41703 1.49733 1.66984 1.69682 1.76318 1.78883 22.23752 22.40850 22.49354 22.52982 22.55422 22.56152 22.57863 22.61312 22.65924 22.67964 22.68797 22.71132 22.77740 22.78231 41.50141 41.52488 41.53923 41.55769 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 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.317460 -0.423990 -0.484536 -0.231650 0.218029 0.076893 0.015170 0.338840 -0.369578 -0.007758 0.262177 -0.359490 -0.327784 -0.358968 -0.244448 -0.236877 -0.231966 -0.521689 0.269489 0.244979 0.242714 0.268826 0.226521 0.228706 0.228419 0.390541 0.396860 0.230625 0.232306 0.245099 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 17 18 O O O O C C C C C C C C C C C C C C -0.317460 -0.033449 -0.087676 -0.231650 0.218029 0.076893 0.015170 0.338840 -0.100090 -0.007758 0.262177 -0.114511 -0.085070 -0.090141 -0.017927 -0.008171 -0.003547 0.186341 0.00000 1.90556479e+00 -9.48482060e-01 7.34173628e-01 2.65347698e+02 7.68554262e+00 1.58328140e+02 1.25307674e+01 -8.31162695e+00 9.67475805e+01 -3.0874 -0.0003 0.0002 0.0007 0.9794 5.3984 31.3823 45.2408 67.8190 1 2 3 4 5 6 7 8 9 10 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