Gaussian 09 GINC-KIMIK2034 CBGUSER 000254501 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,5,6,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/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/rA:30OONCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s4;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23899.inp" -scrdir="/scratch/" chk=000254501.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 000254501 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 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 3 4 13 17 4 6 5 18 7 8 9 10 11 19 12 20 14 21 15 22 13 23 13 24 16 25 16 26 27 28 29 30 1.4526 1.4646 1.374 1.449 1.498 1.4484 1.4803 1.1004 1.4094 1.4026 1.4038 1.4058 1.3874 1.0907 1.3968 1.0952 1.3962 1.0911 1.3963 1.0891 1.4134 1.0876 1.4006 1.0846 1.399 1.0894 1.3995 1.0895 1.0883 1.0937 1.0938 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 13 1 4 1 1 3 3 5 4 4 7 3 3 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 2 2 11 9 9 16 10 10 16 14 14 15 2 2 2 28 28 29 2 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 6 5 18 5 18 18 7 8 8 9 10 10 11 19 19 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 11 12 12 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 117.994 113.5555 118.6296 117.8534 113.0422 118.018 119.3264 116.7883 119.4012 120.6551 119.9436 121.703 117.1248 120.9219 120.3973 120.0687 119.5341 120.6831 119.1283 120.1885 119.2561 119.6244 121.1186 119.0214 120.3324 120.6395 118.6981 121.8883 119.4136 118.4241 119.8459 121.7298 112.5171 125.6295 121.8534 120.2616 119.73 120.0083 120.4359 119.6544 119.9096 120.102 119.9672 119.9306 110.3324 110.294 101.7226 112.0129 111.0108 111.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 6 6 1 1 4 4 1 1 3 3 18 18 4 4 8 8 4 4 7 7 3 3 10 10 3 3 9 9 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 17 17 17 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 11 12 28 29 30 5 18 9 10 9 10 7 8 7 8 7 8 11 19 11 19 12 20 12 20 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 16 25 16 25 16 26 16 26 2 12 2 12 2 11 2 11 15 27 15 27 14 27 14 27 -179.9405 0.0471 61.9563 -62.3214 179.8222 150.8511 -1.3394 25.8206 -159.8789 92.6858 -93.0138 155.2534 -24.8382 -137.3441 42.5643 15.5493 -164.5422 179.9806 0.0404 0.0715 -179.8687 179.8789 -0.024 -0.2132 179.884 173.7301 -5.9189 -0.356 179.995 -173.984 5.0745 0.3637 179.4221 0.0529 -179.9538 179.9935 -0.0133 0.2227 -179.9123 -179.8755 -0.0105 0.2358 -179.7242 179.8794 -0.0805 -0.2524 179.6926 -179.3078 0.6371 179.9478 -0.0404 -0.0457 179.9661 179.9168 -0.0966 0.0545 -179.9589 -0.1291 -179.9915 179.8308 -0.0317 0.138 -179.9995 -179.8068 0.0557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 8256 NPrTT= 42591 LenC2= 7085 LenP2D= 23343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.64D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00302 0.01050 0.01613 0.01756 0.01981 0.02000 0.02004 0.02035 0.02058 0.02067 0.02083 0.02088 0.02093 0.02099 0.02103 0.02108 0.02110 0.02117 0.02122 0.02147 0.02159 0.02738 0.04737 0.09955 0.10057 0.10608 0.15059 0.15856 0.15960 0.15998 0.15999 0.15999 0.16001 0.16003 0.16004 0.16015 0.16079 0.16091 0.16729 0.17610 0.21982 0.22009 0.22080 0.22714 0.23073 0.23501 0.23873 0.24278 0.25017 0.25625 0.26411 0.26809 0.31044 0.31386 0.33640 0.33918 0.34224 0.34382 0.34536 0.34652 0.34734 0.34768 0.34878 0.34899 0.34956 0.35050 0.35196 0.35712 0.38263 0.39579 0.41235 0.41457 0.41738 0.41874 0.44613 0.45038 0.45211 0.45761 0.45861 0.46035 0.46781 0.49047 0.53460 RFO step: Lambda=-2.87929565D-08. 1 2 0.00091933 0.00000046 0.00000063 0.00000057 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 R32 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 A49 A50 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 2.97559 2.83085 2.64598 2.77095 2.83343 2.76011 2.80081 2.08309 2.68327 2.67625 2.67257 2.67827 2.65503 2.07311 2.66195 2.06864 2.66992 2.06738 2.66678 2.06934 2.68018 2.06711 2.68410 2.06703 2.67200 2.07085 2.67562 2.07048 2.06997 2.09201 2.09214 2.07799 2.05488 1.94054 2.02020 2.07672 1.96425 2.07680 2.01991 2.03327 2.09530 2.10892 2.07890 2.15818 2.01645 2.10726 2.10745 2.09260 2.08314 2.10829 2.07253 2.10237 2.08145 2.07773 2.12385 2.08371 2.08548 2.11397 2.08819 2.12359 2.07140 2.08508 2.08635 2.11175 2.01143 2.17330 2.09846 2.10401 2.08543 2.09373 2.10097 2.08578 2.09634 2.08853 2.09798 2.09660 1.94201 1.94233 1.83343 1.91421 1.91522 1.91514 -3.13853 0.00237 1.07229 -1.06827 -3.13962 2.61819 0.06234 0.09373 -3.10220 1.20968 -1.98626 2.36534 -0.76448 -2.62941 0.52395 -0.07793 3.07543 -3.13169 0.00864 -0.00167 3.13866 3.13017 -0.01216 0.00024 3.14109 3.10402 -0.01943 0.01948 -3.10397 -3.12204 0.01238 -0.03307 3.10135 0.00181 3.14149 -3.13853 0.00115 0.00103 -3.14046 -3.13981 0.00188 0.00374 -3.13298 3.12669 -0.01002 0.02354 -3.13259 -3.11076 0.01630 3.14042 -0.00051 0.00067 -3.14026 3.14143 -0.00089 -0.00027 3.14059 -0.01305 3.14155 3.12364 -0.00495 -0.00076 3.12784 -3.12773 0.00087 -0.00001 -0.00007 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00030 -0.00006 -0.00001 0.00010 0.00004 0.00009 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00009 -0.00007 0.00022 -0.00012 0.00006 -0.00007 0.00000 0.00000 0.00000 -0.00013 0.00010 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00006 0.00006 -0.00003 -0.00002 -0.00002 0.00004 0.00027 0.00237 0.00207 0.00219 0.00189 -0.00018 -0.00011 -0.00020 -0.00013 -0.00040 -0.00032 0.00008 0.00009 0.00001 0.00002 -0.00007 -0.00009 0.00000 -0.00002 -0.00034 -0.00046 -0.00003 -0.00015 0.00039 0.00041 0.00009 0.00011 -0.00001 -0.00001 -0.00002 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-0.00025 -0.00056 -0.00033 -0.00018 -0.00020 0.00000 -0.00002 -0.00025 -0.00028 -0.00001 -0.00005 0.00002 -0.00003 -0.00001 0.00009 -0.00003 0.00007 0.00006 0.00023 -0.00018 -0.00001 -0.00006 -0.00002 0.00016 0.00020 -0.00001 -0.00004 0.00004 0.00001 0.00004 0.00005 -0.00007 -0.00005 0.00000 0.00013 -0.00017 -0.00004 0.00004 -0.00003 0.00000 -0.00006 0.00003 0.00001 0.00005 0.00004 -0.00004 -0.00003 -0.00006 -0.00004 0.00020 0.00003 0.00007 -0.00011 -0.00022 -0.00004 -0.00015 0.00002 0.00005 -0.00045 0.00001 0.00000 0.00010 0.00005 0.00007 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00011 0.00012 0.00022 -0.00001 -0.00004 -0.00020 -0.00004 0.00005 0.00000 -0.00020 0.00019 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00010 -0.00009 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00002 0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00051 -0.00045 -0.00048 -0.00015 0.00035 0.00189 0.00182 0.00163 0.00156 -0.00036 -0.00031 -0.00020 -0.00015 -0.00065 -0.00060 0.00008 0.00005 0.00003 0.00000 -0.00008 0.00000 -0.00004 0.00005 -0.00028 -0.00023 -0.00021 -0.00017 0.00033 0.00039 0.00026 0.00031 -0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00004 -0.00006 -0.00004 -0.00005 0.00007 -0.00010 0.00003 -0.00004 -0.00005 -0.00010 -0.00010 0.00002 0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00005 -0.00003 0.00026 0.00003 0.00014 -0.00009 -0.00022 0.00002 -0.00021 0.00002 2.97564 2.83040 2.64599 2.77095 2.83353 2.76015 2.80088 2.08312 2.68326 2.67624 2.67256 2.67826 2.65504 2.07312 2.66197 2.06864 2.66991 2.06738 2.66680 2.06934 2.68018 2.06711 2.68409 2.06704 2.67202 2.07085 2.67561 2.07049 2.06997 2.09202 2.09214 2.07800 2.05485 1.94052 2.02009 2.07684 1.96447 2.07679 2.01987 2.03307 2.09526 2.10897 2.07890 2.15798 2.01664 2.10728 2.10745 2.09260 2.08314 2.10830 2.07254 2.10235 2.08144 2.07783 2.12376 2.08372 2.08551 2.11393 2.08820 2.12358 2.07140 2.08507 2.08634 2.11177 2.01145 2.17329 2.09845 2.10401 2.08543 2.09373 2.10095 2.08579 2.09635 2.08854 2.09798 2.09659 1.94192 1.94235 1.83346 1.91420 1.91526 1.91514 -3.13855 0.00236 1.07178 -1.06872 -3.14010 2.61804 0.06270 0.09562 -3.10038 1.21131 -1.98469 2.36498 -0.76479 -2.62961 0.52381 -0.07858 3.07483 -3.13162 0.00868 -0.00164 3.13866 3.13009 -0.01216 0.00020 3.14114 3.10374 -0.01966 0.01927 -3.10414 -3.12171 0.01276 -0.03281 3.10166 0.00179 3.14145 -3.13852 0.00114 0.00105 -3.14042 -3.13987 0.00184 0.00369 -3.13290 3.12659 -0.01000 0.02350 -3.13263 -3.11086 0.01620 3.14044 -0.00051 0.00072 -3.14022 3.14140 -0.00090 -0.00032 3.14056 -0.01279 3.14158 3.12378 -0.00504 -0.00097 3.12786 -3.12794 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.003211 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.066579e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 3 4 13 17 4 6 5 18 7 8 9 10 11 19 12 20 14 21 15 22 13 23 13 24 16 25 16 26 27 28 29 30 1.5746 1.498 1.4002 1.4663 1.4994 1.4606 1.4821 1.1023 1.4199 1.4162 1.4143 1.4173 1.405 1.097 1.4086 1.0947 1.4129 1.094 1.4112 1.095 1.4183 1.0939 1.4204 1.0938 1.414 1.0958 1.4159 1.0957 1.0954 1.107 1.1071 1.0996 -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 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 A49 A50 13 1 4 1 1 3 3 5 4 4 7 3 3 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 2 2 11 9 9 16 10 10 16 14 14 15 2 2 2 28 28 29 2 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 6 5 18 5 18 18 7 8 8 9 10 10 11 19 19 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 11 12 12 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 117.7359 111.1845 115.7488 118.9872 112.5431 118.9919 115.7322 116.4977 120.0519 120.8323 119.1124 123.6548 115.5342 120.7371 120.748 119.897 119.3549 120.7958 118.7472 120.457 119.2585 119.0453 121.6878 119.388 119.4892 121.1216 119.6446 121.673 118.6823 119.4662 119.5392 120.9946 115.2465 124.5207 120.2328 120.5508 119.4866 119.962 120.3766 119.5065 120.1116 119.6641 120.2056 120.1261 111.2689 111.2873 105.0475 109.676 109.7341 109.7294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 13 6 6 1 1 4 4 1 1 3 3 18 18 4 4 8 8 4 4 7 7 3 3 10 10 3 3 9 9 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 13 13 17 17 17 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 11 12 28 29 30 5 18 9 10 9 10 7 8 7 8 7 8 11 19 11 19 12 20 12 20 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 16 25 16 25 16 26 16 26 2 12 2 12 2 11 2 11 15 27 15 27 14 27 14 -179.8245 0.1356 61.4378 -61.2073 -179.8867 150.0113 3.5721 5.3705 -177.7431 69.3095 -113.8041 135.524 -43.8015 -150.6541 30.0204 -4.4651 176.2094 -179.4329 0.495 -0.0958 179.8321 179.3455 -0.6969 0.0137 179.9713 177.8473 -1.1132 1.1162 -177.8443 -178.8796 0.7093 -1.8949 177.694 0.1034 179.9942 -179.8248 0.066 0.0588 -179.9352 -179.8981 0.108 0.2141 -179.5063 179.1461 -0.5742 1.3485 -179.484 -178.2334 0.9341 179.9327 -0.0293 0.0386 -179.9234 179.9905 -0.0512 -0.0156 179.9426 -0.7476 179.9974 178.9714 -0.2836 -0.0433 179.2123 -179.2058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,5,6,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/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/rA:30OONCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s4;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477157 0.000000 1.452595 6.495721 0.000000 1.464583 5.626196 1.498041 0.000000 2.522338 4.147100 2.553204 1.480312 0.000000 2.426826 7.805324 1.448391 2.534011 3.816153 0.000000 3.772491 3.601614 3.730383 2.495209 1.409368 4.785555 0.000000 2.930796 3.703159 3.042909 2.505143 1.402569 4.474426 2.434519 0.000000 2.826740 8.925198 2.491051 3.425623 4.834475 1.403762 5.853549 5.442159 0.000000 3.687140 8.129919 2.435289 3.368544 4.429211 1.405761 5.145397 5.162144 2.444341 0.000000 4.919120 2.317998 4.891294 3.773138 2.426915 6.042921 1.387383 2.811525 7.153567 6.338775 0.000000 4.310789 2.468116 4.394827 3.789702 2.432655 5.807566 2.818914 1.396832 6.827802 6.362706 2.459433 0.000000 5.116157 1.374012 5.141096 4.259610 2.779334 6.459000 2.409536 2.403160 7.556985 6.854654 1.413419 1.400572 0.000000 4.216494 10.180049 3.754107 4.686051 6.102609 2.415711 7.015849 6.771290 1.396211 2.808523 8.338775 8.142205 8.821015 0.000000 4.829929 9.495706 3.716191 4.643727 5.788568 2.414615 6.440942 6.549379 2.804570 1.396309 7.656366 7.758828 8.231618 2.424853 0.000000 5.044134 10.436367 4.231024 5.184320 6.505372 2.787344 7.269621 7.245815 2.423939 2.426548 8.560330 8.550151 9.119174 1.399035 1.399507 0.000000 7.164490 1.449046 7.217417 6.532714 5.074402 8.592890 4.824572 4.267594 9.677541 8.976387 3.663255 2.873522 2.420065 10.967264 10.358383 11.275385 0.000000 2.148867 6.170194 2.251649 1.100441 2.206956 2.748882 2.695862 3.456760 3.472726 3.451497 4.075379 4.628261 4.851238 4.572611 4.555554 5.025467 7.222353 0.000000 4.095523 4.463611 4.006466 2.704741 2.171680 4.788215 1.090662 3.422894 5.803943 5.027037 2.146201 3.909567 3.401471 6.841615 6.200869 7.014463 5.777471 2.455571 0.000000 2.583501 4.620134 2.775298 2.709033 2.159211 4.205827 3.421799 1.095225 5.027698 5.044961 3.906577 2.165458 3.402892 6.373830 6.386513 6.956309 4.952040 3.775966 4.320356 0.000000 2.487238 8.916604 2.721397 3.471441 4.849226 2.162235 5.959812 5.339225 1.091098 3.427298 7.231237 6.733504 7.546428 2.171295 3.895555 3.419534 9.604604 3.583312 5.993353 4.828697 0.000000 4.022288 7.465492 2.641109 3.385850 4.123641 2.169917 4.680039 4.835711 3.429937 1.089063 5.747635 5.886168 6.263665 3.897521 2.164649 3.416472 8.326747 3.561736 4.604092 4.871235 4.323133 0.000000 5.886631 2.494578 5.832608 4.661675 3.425113 6.885581 2.168362 3.898669 8.005395 7.067490 1.087564 3.432946 2.165734 9.129861 8.325926 9.273394 3.943100 4.784469 2.499667 4.993834 8.126922 6.423010 0.000000 4.942799 2.778223 5.056319 4.656752 3.412410 6.484761 3.903540 2.153047 7.450638 7.073657 3.448079 1.084648 2.176218 8.774305 8.458505 9.220995 2.598914 5.573197 4.994181 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10.733633 10.040300 4.428481 3.961950 3.327502 12.014302 11.398483 12.321417 1.099626 8.228573 6.593443 6.063666 10.646658 9.387038 4.483369 3.678268 12.867217 11.827273 13.370304 1.804662 1.804666 0.000000 1.6151602 0.1685342 0.1662208 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= 187 187 187 187 187 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 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= 8256 NPrTT= 42591 LenC2= 7079 LenP2D= 23258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.75D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.168911853995 -745.230766264292 -0.061854410297 -745.356215833156 -0.125449568864 -745.019430023039 0.336785810117 -745.365825720394 -0.346395697355 -745.402672664966 -0.036846944572 -745.402893046697 -0.000220381731 -745.402926107193 -0.000033060496 -745.402927774045 -0.000001666852 -745.402998326123 -0.000070552078 -745.402998293756 0.000000032367 -745.402998520700 -0.000000226944 -745.402998579977 -0.000000059277 -745.402998589554 -0.000000009577 -745.402998590051 -0.000000000497 -745.402998590090 -0.000000000039 -745.402998590108 -0.000000000018 -745.402998590 17 7.425494510598e+02 -3.877129518613e+03 1.319340103305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.45610946e-01 -3.80415260e-01 1.15627856e-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 7 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 1 -0.005907109 0.046823991 -0.034232073 -0.009805741 -0.005842514 -0.001124499 0.010735033 -0.031574767 0.032560055 -0.009479789 -0.008252038 -0.000557830 0.011008465 -0.000134618 -0.003659977 -0.007183477 0.000901996 -0.002149932 0.005972521 -0.002841146 -0.005175189 0.006555902 0.008537187 0.004918801 -0.006618907 0.009191684 -0.003867792 -0.005371216 -0.002645425 0.003257651 0.000086354 0.000658136 0.000905524 -0.000373110 0.003750672 0.002683505 -0.000563522 -0.012558957 -0.008064628 0.007353331 0.004043638 -0.003283675 0.001098958 -0.009101607 0.003768052 0.012143494 -0.001781580 0.000452001 -0.007217722 -0.010257916 -0.004682302 0.003927424 -0.001931794 0.003697911 0.002682530 -0.002285215 -0.002591596 0.000495484 -0.000611087 -0.000693967 -0.001484738 0.001392201 -0.000793111 -0.003684457 -0.001526211 0.001778145 -0.003128189 -0.002343040 -0.000669631 -0.003550547 0.003606952 0.003392830 0.002947036 0.002552928 -0.001664656 0.000942469 -0.003727084 0.001844016 0.004786729 -0.001168200 0.000604882 -0.002164807 0.008763759 0.000180840 0.000223228 0.003265005 0.008422460 -0.004425623 0.005095051 0.004744186 0.046823991 0.009207731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.414164754794 -745.414587604215 -0.000422849421 -745.414584656744 0.000002947471 -745.414589632595 -0.000004975851 -745.414606812352 -0.000017179757 -745.414605493318 0.000001319034 -745.414607306286 -0.000001812968 -745.414607271095 0.000000035191 -745.414607353448 -0.000000082353 -745.414607355830 -0.000000002382 -745.414607355878 -0.000000000048 -745.414607355875 0.000000000003 -745.414607356 12 7.417582243508e+02 -3.854623610207e+03 1.308598676554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800677 -18.797356 -14.061594 -9.990229 -9.974018 -9.956977 -9.944102 -9.918566 -9.917522 -9.913953 -9.913407 -9.911890 -9.911416 -9.910845 -9.910410 -9.908119 -9.907652 -1.002128 -0.976383 -0.795834 -0.785935 -0.740843 -0.707742 -0.688220 -0.679400 -0.658064 -0.644569 -0.593737 -0.563374 -0.552054 -0.537318 -0.521377 -0.486993 -0.482871 -0.453777 -0.437663 -0.425187 -0.419307 -0.412920 -0.406425 -0.397260 -0.385047 -0.378457 -0.376320 -0.363337 -0.352866 -0.349788 -0.339383 -0.323138 -0.320596 -0.316855 -0.303579 -0.285901 -0.281565 -0.269339 -0.236649 -0.232795 -0.230324 -0.200507 -0.195575 -0.059667 -0.047844 -0.043915 -0.041786 -0.025455 0.037482 0.043004 0.085332 0.088189 0.095043 0.097166 0.109309 0.110185 0.118259 0.131327 0.137855 0.140728 0.152396 0.154647 0.155295 0.163055 0.166934 0.177513 0.189826 0.193861 0.207563 0.214169 0.219909 0.225368 0.229360 0.257439 0.261600 0.270339 0.276568 0.281125 0.285033 0.292437 0.294663 0.303272 0.312281 0.327132 0.333781 0.337540 0.342948 0.354082 0.355834 0.362125 0.363613 0.368011 0.374893 0.379340 0.386899 0.389908 0.395262 0.401727 0.407338 0.409701 0.417772 0.422435 0.425776 0.431639 0.442487 0.454775 0.467946 0.477556 0.487030 0.492591 0.495352 0.542088 0.558604 0.588865 0.610399 0.611536 0.615176 0.616665 0.621234 0.627642 0.646668 0.654787 0.691267 0.714916 0.721605 0.735429 0.753196 0.777643 0.781143 0.807962 0.821225 0.855458 0.885359 0.906218 0.911978 0.923693 0.928855 0.950157 0.967753 0.971813 1.007163 1.014471 1.032678 1.040939 1.046449 1.063949 1.073477 1.105437 1.122308 1.155533 1.172580 1.181698 1.255540 1.278173 1.305336 1.338812 1.364146 1.463568 1.473826 1.520931 1.652387 1.773880 22.258725 22.324206 22.499111 22.506609 22.535297 22.553725 22.568067 22.586215 22.632212 22.664740 22.674586 22.717144 22.767024 22.776174 31.524567 41.484099 41.549106 29.116454 29.117444 22.046125 15.956239 15.957222 15.958296 15.954916 15.954958 15.953951 15.954531 15.954210 15.956011 15.955237 15.956098 15.954456 15.956266 15.954840 2.203874 2.542114 1.730539 1.565976 1.986564 1.719434 1.602588 1.616165 1.834185 1.746822 1.737724 1.466747 1.483027 1.651236 1.500714 1.382408 1.226555 1.402781 1.475529 1.454098 1.167282 1.396016 1.258472 1.345735 1.250378 1.211945 1.362476 1.497848 1.621995 1.477749 1.296760 1.501098 1.468218 1.378069 1.468102 2.019282 1.644124 1.779278 1.214169 1.637521 1.147685 1.952120 1.796456 1.737399 2.450386 1.432772 1.380712 2.007788 1.911579 2.004768 1.270551 1.391467 1.719656 1.377096 1.510409 1.588564 1.625892 1.167328 1.315789 1.176672 1.598591 1.317484 1.364833 1.184315 1.370632 1.853382 1.755474 1.171249 1.800670 0.922318 1.338162 1.122471 1.391104 1.478570 1.532023 1.292793 1.357756 1.439809 1.884829 1.483767 1.871351 1.545507 1.674181 1.407299 1.375578 1.819103 1.501294 1.924139 1.808092 1.669593 1.644997 1.552701 1.548651 1.632382 1.569863 1.846854 1.963362 1.670992 1.993862 1.642928 1.744884 1.778071 1.930676 2.249567 1.829810 2.155733 2.059956 1.983215 1.635300 1.588145 2.041746 2.280784 2.084414 2.178039 2.150352 2.696005 2.606474 2.128883 2.903768 2.716547 2.279797 1.927862 2.305684 2.400902 2.638869 2.275844 2.318814 2.641970 2.471323 2.328101 2.601717 2.940569 2.731702 2.893140 2.796625 2.666240 2.869128 2.896128 2.954973 2.945824 2.845895 2.813343 2.979017 2.516541 3.096679 3.011988 2.687614 2.929392 2.780981 2.614246 2.650504 2.592457 2.706377 2.709239 2.690315 2.971483 2.797090 2.998387 2.916901 4.322450 5.075610 5.374452 57.409697 57.408469 57.409295 57.391404 57.408283 57.405853 57.407535 57.401141 57.393227 57.393552 57.393717 57.398787 57.381930 57.381836 80.066816 105.845595 105.841724 7.417582243508D+02 PT2473.300S 2018-02-14T06:25:07.000+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 N 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 H 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13287 0.85873 0.99323 0.97810 1.25813 0.96563 1.02964 0.42823 0.30080 0.31139 1.13233 0.85936 0.94589 0.90072 1.01016 1.23606 1.18260 0.21427 0.42054 0.35987 1.16019 0.82968 0.90879 0.96216 0.97486 0.82744 0.97398 0.10820 0.17113 0.23746 1.17449 0.81378 0.76749 0.66245 0.92145 0.76677 0.84010 0.10599 0.08125 0.12796 1.17431 0.81401 0.75447 0.38331 0.88553 0.86312 0.87489 -0.17161 -0.01841 -0.08014 1.17442 0.81397 0.77003 0.36132 0.82634 0.85230 0.88971 -0.09022 0.07775 0.02897 1.17440 0.81404 0.75284 0.54992 0.91694 0.83345 0.85721 0.12092 0.17924 0.19601 1.17439 0.81396 0.75217 0.59427 0.91507 0.83937 0.85272 0.05420 0.19760 0.16022 1.17436 0.81410 0.75097 0.54462 0.90516 0.85843 0.85760 0.00501 0.21617 0.20497 1.17438 0.81410 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-0.256761 -0.261809 -0.153886 -0.261731 0.520528 0.295409 -0.394971 -0.353972 -0.331386 -0.374295 -0.354540 -0.348023 0.325910 -0.210544 -0.201134 -0.246494 -0.538048 0.239292 0.234329 0.269821 0.273541 0.250686 0.253232 0.242942 0.227610 0.229333 0.229547 0.224762 0.223634 0.247017 0.00000 -5.03805796e-01 -6.01192622e-01 2.85373252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2805 -1.5281 0.7253 2.1215 -75.2715 -103.0775 -94.2581 -7.7643 -9.8903 1.0933 15.5975 -12.2085 -3.3891 -7.7643 -9.8903 1.0933 -27.2591 -30.0039 44.2669 4.2900 9.1188 59.8670 2.2631 -18.3217 18.3100 -25.1099 -6341.8686 -521.4277 -567.9335 -307.0526 -445.3794 -117.8800 29.4278 -98.8797 24.0246 -1364.6284 -1319.3769 -159.8290 -54.3571 -19.1316 -31.8138 0 -745.4146074 9.853E-9 1.835E-5 11.5963906,-9.0767144,-2.5196763,-5.7725542,-7.3531833,0.8128341 C01 [X(C14H13N1O2)] -0.5038058 -0.6011926 0.2853733 @ -0.000027215 -0.000085989 -0.000010018 -0.000018526 -0.000006092 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0.000005158 0.000005694 -0.000004536 0.000002037 0.000005515 214.1552999999999 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,5,6,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/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/rA:30OONCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s4;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000254501 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,5,6,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/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/rA:30OONCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s4;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24635.inp" -scrdir="/scratch/" chk=000254501-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 000254501 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 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000127 0.000033 0.043748 0.015827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.408802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.8520919329 196 460 196 60 60 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,5,6,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/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/rA:30OONCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s4;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.584152 0.000000 1.574615 6.598994 0.000000 1.498020 5.711007 1.499387 0.000000 2.567622 4.229590 2.568863 1.482123 0.000000 2.504983 7.900961 1.460587 2.506840 3.808031 0.000000 3.747991 3.678885 3.816633 2.514098 1.419927 4.851517 0.000000 3.082797 3.756883 3.008237 2.520700 1.416210 4.431612 2.445109 0.000000 2.831067 8.912505 2.534360 3.235972 4.696557 1.414264 5.647323 5.443613 0.000000 3.809957 8.340932 2.434457 3.502504 4.555156 1.417277 5.493487 5.078864 2.461243 0.000000 4.926998 2.380355 4.984089 3.807733 2.455622 6.121994 1.404982 2.827420 6.999825 6.663980 0.000000 4.441588 2.496412 4.395368 3.815272 2.456147 5.796403 2.828400 1.408643 6.839011 6.328115 2.461224 0.000000 5.207340 1.400193 5.217155 4.314530 2.832479 6.521085 2.440644 2.443383 7.514259 7.025568 1.418290 1.420363 0.000000 4.243529 10.176443 3.805956 4.537395 5.984747 2.439162 6.840171 6.767606 1.412859 2.829306 8.206912 8.149813 8.786854 0.000000 4.946324 9.677202 3.740778 4.725601 5.870148 2.441946 6.706670 6.477483 2.832934 1.411199 7.916507 7.725904 8.369940 2.446552 0.000000 5.125899 10.523820 4.280566 5.152907 6.485804 2.822850 7.304963 7.213911 2.454862 2.452954 8.615881 8.542154 9.169386 1.413959 1.415877 0.000000 7.282316 1.466324 7.264706 6.594074 5.138043 8.633538 4.893091 4.298083 9.702718 9.034043 3.725942 2.890359 2.453914 10.993725 10.408137 11.316752 0.000000 2.173783 6.258119 2.213249 1.102326 2.206734 2.633296 2.697312 3.483530 3.076953 3.581279 4.099227 4.660793 4.902503 4.217304 4.588650 4.857107 7.296477 0.000000 4.021021 4.544987 4.129983 2.729229 2.184621 4.896681 1.097044 3.441209 5.519463 5.540986 2.165329 3.925438 3.432670 6.597465 6.605618 7.079504 5.854781 2.448272 0.000000 2.825131 4.665363 2.670492 2.720406 2.166836 4.108392 3.431726 1.094677 5.122681 4.767578 3.921984 2.178499 3.441062 6.443312 6.167138 6.892220 4.967886 3.807015 4.338661 0.000000 2.414757 8.825608 2.767108 3.174482 4.625022 2.167799 5.567183 5.376005 1.094010 3.443102 6.914691 6.763970 7.430812 2.194742 3.926571 3.455427 9.618452 3.041439 5.441192 5.068649 0.000000 4.162485 7.787020 2.611543 3.645874 4.376625 2.176180 5.296634 4.713212 3.446673 1.095047 6.310751 5.830228 6.542309 3.923968 2.188157 3.451533 8.400519 3.900422 5.486508 4.423751 4.334914 0.000000 5.867828 2.558953 5.948905 4.699382 3.456380 6.992567 2.187336 3.921006 7.814730 7.491995 1.093867 3.442328 2.167327 8.963442 8.676180 9.352903 4.022529 4.806041 2.517256 5.015644 7.726843 7.148928 0.000000 5.111185 2.785517 5.035669 4.687194 3.441777 6.455039 3.922175 2.167954 7.528819 6.931021 3.457835 1.093825 2.194079 8.840057 8.338789 9.202492 2.584294 5.616093 5.019216 2.502816 7.457556 6.362575 4.350281 0.000000 4.863455 11.004642 4.700398 5.305167 6.782142 3.431339 7.590248 7.606370 2.172839 3.925050 8.980041 8.997338 9.610397 1.095845 3.440485 2.178957 11.849246 4.906259 7.274119 7.284549 2.527051 5.019567 9.703503 9.700334 0.000000 5.926031 10.170216 4.605275 5.587490 6.599417 3.433978 7.372584 7.141525 3.928567 2.171405 8.501148 8.304109 8.921997 3.441034 1.095653 2.182133 10.866561 5.464047 7.284074 6.845314 5.022126 2.516912 9.224590 8.874839 4.348227 0.000000 6.190869 11.567440 5.375635 6.221994 7.553762 3.918229 8.320950 8.301074 3.446712 3.444564 9.633254 9.619846 10.222650 2.181187 2.182063 1.095380 12.374993 5.861210 8.035441 7.979761 4.363498 4.357902 10.332246 10.279690 2.512348 2.515328 0.000000 7.063874 2.133854 7.227238 6.590318 5.192280 8.653623 5.124586 4.225614 9.644327 9.184835 4.096139 2.879603 2.779520 10.986709 10.585414 11.416906 1.107044 7.368835 6.125293 4.765399 9.459915 8.623967 4.519559 2.383702 11.794096 11.120745 12.496526 0.000000 7.296171 2.134134 7.064767 6.592298 5.190502 8.398498 5.125242 4.221525 9.565953 8.654715 4.097163 2.874934 2.778208 10.811668 10.016481 11.019575 1.107112 7.355261 6.127699 4.759553 9.587838 7.924408 4.522652 2.376203 11.725106 10.392308 12.061459 1.810133 0.000000 8.322961 2.048538 8.317032 7.588315 6.115261 9.667331 5.711800 5.363486 10.733633 10.040300 4.428480 3.961950 3.327502 12.014301 11.398482 12.321417 1.099626 8.228573 6.593443 6.063666 10.646658 9.387038 4.483369 3.678268 12.867217 11.827273 13.370304 1.804661 1.804666 0.000000 C14H13NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,5,6,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/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/rA:30OONCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s4;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6151602 0.1685342 0.1662208 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= 8256 NPrTT= 42591 LenC2= 7079 LenP2D= 23258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.75D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.195142385146 -745.237862845810 -0.042720460664 -745.338717170274 -0.100854324464 -744.928825060878 0.409892109396 -745.373899561385 -0.445074500507 -745.413657554743 -0.039757993358 -745.414510936747 -0.000853382004 -745.414603529985 -0.000092593238 -745.414613914994 -0.000010385009 -745.414648867238 -0.000034952245 -745.414648315053 0.000000552185 -745.414649119595 -0.000000804542 -745.414649140854 -0.000000021259 -745.414649178760 -0.000000037906 -745.414649181385 -0.000000002625 -745.414649181574 -0.000000000189 -745.414649181621 -0.000000000047 -745.414649182 17 7.417580480018e+02 -3.854623149777e+03 1.308598360660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202078. 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= 19306 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= 8.77D-15 1.08D-09 XBig12= 5.45D+02 1.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.40D+02 2.74D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 6.33D-01 8.51D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.41D-04 1.47D-03. 69 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 3.58D-08 2.61D-05. 10 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 3.75D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 8.66D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.774 -8.113 126.603 7.795 -3.084 116.110 450.360 -25.142 260.771 8.497 -2.320 233.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1568.400S 2018-02-14T06:31:48.000+01:00 -18.80067 -18.79736 -14.06160 -9.99023 -9.97402 -9.95697 -9.94411 -9.91856 -9.91752 -9.91395 -9.91341 -9.91190 -9.91142 -9.91086 -9.91041 -9.90813 -9.90767 -1.00213 -0.97638 -0.79584 -0.78593 -0.74085 -0.70774 -0.68822 -0.67941 -0.65807 -0.64457 -0.59374 -0.56338 -0.55206 -0.53732 -0.52138 -0.48699 -0.48287 -0.45378 -0.43767 -0.42519 -0.41930 -0.41293 -0.40643 -0.39726 -0.38505 -0.37847 -0.37632 -0.36334 -0.35287 -0.34980 -0.33938 -0.32314 -0.32060 -0.31686 -0.30359 -0.28590 -0.28156 -0.26934 -0.23665 -0.23280 -0.23033 -0.20051 -0.19558 -0.05967 -0.04785 -0.04392 -0.04180 -0.02546 0.03748 0.04300 0.08534 0.08819 0.09504 0.09716 0.10931 0.11019 0.11826 0.13131 0.13786 0.14072 0.15241 0.15464 0.15529 0.16306 0.16693 0.17751 0.18983 0.19389 0.20757 0.21414 0.21991 0.22537 0.22936 0.25744 0.26161 0.27032 0.27656 0.28106 0.28503 0.29243 0.29466 0.30325 0.31231 0.32715 0.33377 0.33756 0.34294 0.35409 0.35582 0.36212 0.36361 0.36802 0.37487 0.37930 0.38687 0.38987 0.39525 0.40174 0.40732 0.40971 0.41778 0.42245 0.42577 0.43163 0.44248 0.45475 0.46793 0.47755 0.48705 0.49258 0.49532 0.54205 0.55859 0.58887 0.61041 0.61150 0.61517 0.61666 0.62124 0.62764 0.64671 0.65485 0.69126 0.71490 0.72162 0.73541 0.75318 0.77764 0.78114 0.80797 0.82123 0.85545 0.88536 0.90621 0.91196 0.92366 0.92886 0.95016 0.96776 0.97181 1.00714 1.01446 1.03268 1.04095 1.04647 1.06392 1.07348 1.10541 1.12227 1.15551 1.17257 1.18173 1.25554 1.27820 1.30531 1.33887 1.36417 1.46356 1.47384 1.52092 1.65239 1.77388 22.25872 22.32420 22.49911 22.50661 22.53529 22.55372 22.56807 22.58621 22.63220 22.66473 22.67458 22.71715 22.76702 22.77617 31.52456 41.48409 41.54912 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 N 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 H -0.256751 -0.261777 -0.153896 -0.261664 0.520410 0.295286 -0.395035 -0.353787 -0.331221 -0.374341 -0.354494 -0.348078 0.325784 -0.210597 -0.201106 -0.246444 -0.538087 0.239304 0.234340 0.269797 0.273498 0.250693 0.253244 0.243002 0.227634 0.229313 0.229523 0.224776 0.223647 0.247026 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 O O N C C C C C C C C C C C C C C -0.256751 -0.261777 -0.153896 -0.022360 0.520410 0.295286 -0.160694 -0.083990 -0.057723 -0.123648 -0.101250 -0.105076 0.325784 0.017037 0.028207 -0.016922 0.157362 0.00000 -5.17828914e-01 5.32449262e-01 3.80717697e-01 2.78773546e+02 -8.11292216e+00 1.26602533e+02 7.79464271e+00 -3.08382492e+00 1.16110429e+02 -2.6948 -0.0008 -0.0005 -0.0003 3.1137 10.9381 23.4330 33.0498 40.6068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2232 33.0302 40.5953 76.5727 103.3912 129.4736 169.9101 221.3488 236.8839 248.2089 280.2367 339.2002 393.4170 396.3461 405.9297 417.4646 472.3627 514.1049 518.6499 551.4222 600.2486 609.5663 626.6819 681.5283 698.5712 725.2558 742.1037 752.4608 774.4759 809.5006 818.0290 838.0967 840.3401 848.0512 921.7412 948.0259 961.7992 976.1546 985.1045 985.5262 993.5601 1002.7714 1020.1475 1071.3666 1085.9261 1088.3927 1112.2604 1117.3442 1156.6730 1167.7853 1170.1070 1177.2879 1204.0590 1231.7519 1247.3573 1304.9553 1306.5080 1348.5274 1383.0678 1404.1924 1429.3407 1436.7962 1437.3090 1465.3207 1468.8690 1474.3036 1508.8056 1584.8793 1591.1595 1601.5039 1624.9692 2964.2517 3054.1245 3059.1924 3125.5884 3128.2552 3128.4423 3137.7977 3151.4923 3152.3045 3164.5536 3169.4703 3172.5267 3173.3783 4.1192 4.2034 5.1526 5.0408 3.8723 5.0525 4.3519 4.7745 1.4084 3.3473 3.1559 5.0927 6.6345 5.1149 3.0747 3.1743 4.2741 3.9618 3.0482 3.9662 6.3996 6.4808 7.0550 6.3013 2.1784 5.5693 3.4233 3.1312 2.6052 5.7796 1.3112 1.6974 4.2661 1.2708 1.4367 1.3608 1.3602 1.3620 6.7743 7.6040 1.3066 2.7159 2.1505 1.6589 2.0075 1.5208 1.2596 1.4443 1.3323 1.2375 1.0955 1.2225 2.9746 2.5075 2.2321 1.3689 1.3574 2.4835 9.3522 3.2526 2.7759 2.2432 1.1885 2.1965 1.0501 1.0733 2.6792 7.0208 6.5884 6.0694 6.3029 1.0327 1.1041 1.0886 1.0899 1.0849 1.0996 1.0888 1.0876 1.0934 1.0970 1.0952 1.0963 1.0984 0.0013 0.0027 0.0050 0.0174 0.0244 0.0499 0.0740 0.1378 0.0466 0.1215 0.1460 0.3452 0.6050 0.4734 0.2985 0.3259 0.5619 0.6169 0.4831 0.7105 1.3585 1.4188 1.6325 1.7245 0.6263 1.7260 1.1108 1.0446 0.9207 2.2314 0.5170 0.7025 1.7750 0.5385 0.7192 0.7206 0.7414 0.7646 3.8733 4.3514 0.7600 1.6090 1.3186 1.1219 1.3948 1.0614 0.9181 1.0624 1.0502 0.9943 0.8837 0.9983 2.5408 2.2415 2.0462 1.3735 1.3652 2.6609 10.5403 3.7786 3.3413 2.7284 1.4466 2.7788 1.3349 1.3745 3.5935 10.3903 9.8278 9.1717 9.8058 5.3465 6.0679 6.0027 6.2734 6.2555 6.3407 6.3164 6.3644 6.4018 6.4726 6.4821 6.5010 6.5170 0.5964 2.5536 0.1600 1.4319 7.6642 4.9678 1.8250 2.1322 0.1165 0.5978 1.9615 1.3299 4.1801 0.1114 1.4075 0.3359 2.2569 27.2672 12.4210 63.9710 6.4241 0.1734 0.9315 21.5962 35.5961 8.1857 8.7028 49.3531 46.7028 4.2727 4.8733 55.2583 22.3714 0.3226 5.0273 0.0671 0.3538 0.2622 17.8651 32.3659 0.6777 5.1977 13.0754 11.4400 8.7788 10.0255 0.1902 6.7469 4.2853 2.0412 1.4800 129.6306 46.6996 83.2991 156.6237 18.7218 8.8550 115.7338 0.6495 12.6713 21.6234 9.4200 7.5672 49.3066 14.3404 45.5466 70.1757 20.3744 7.6028 35.9693 125.8927 68.5556 45.4153 20.3813 13.1406 2.3715 23.9916 11.5930 7.9542 21.9831 16.9443 9.6565 5.2877 12.9589 8 8 7 6 6 6 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