Gaussian 09 GINC-KIMIK2031 CBGUSER 000242763 EM64L-G09RevD.01 16-Jan-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 222.1772999999999 0 1 AuxInfo=1/0/N:11,18,16,17,15,14,12,13,10,9,4,8,6,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s5;s6;s4;s8;s8;s9;s10s14;s12;s13;s16s17;s2;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23144.inp" -scrdir="/scratch/" chk=000242763.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 000242763 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 16 14 12 12 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 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 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 2 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 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 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 R33 1 2 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 3 5 19 4 8 7 11 6 9 7 10 12 13 14 20 15 21 22 23 24 16 25 17 26 15 27 28 18 29 18 30 31 1.2191 1.4121 1.4052 1.0167 1.3607 1.4857 1.4835 1.4894 1.4106 1.4193 1.4809 1.4109 1.4022 1.4022 1.3859 1.0855 1.387 1.0958 1.1021 1.0957 1.1021 1.3975 1.09 1.3975 1.09 1.4096 1.0913 1.0874 1.3989 1.0894 1.3989 1.0894 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 3 3 5 2 2 4 3 3 7 2 2 6 5 5 7 1 1 4 3 3 12 5 5 14 6 6 15 4 4 4 22 22 23 8 8 16 8 8 17 9 9 15 10 10 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 19 19 4 8 8 7 11 11 6 9 9 7 10 10 4 6 6 12 13 13 14 20 20 15 21 21 22 23 24 23 24 24 16 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 121.0461 119.0421 119.9118 121.6418 113.8097 124.5484 121.1916 122.9771 115.8313 119.5265 119.7865 120.687 121.2001 118.8099 119.99 122.7026 121.9036 115.3938 119.8212 119.8225 120.3563 118.9323 120.4888 120.5789 120.6671 118.0783 121.2545 110.5035 113.511 110.5032 108.0149 105.9691 108.0158 119.6405 120.0148 120.3428 119.6405 120.0146 120.3429 120.9855 119.7757 119.2388 119.9182 120.4217 119.6601 120.1324 119.8587 120.0087 120.1325 119.8588 120.0085 120.0973 119.9513 119.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 5 5 19 19 3 3 19 19 2 2 8 8 2 2 4 4 3 3 11 11 3 3 3 7 7 7 2 2 9 9 2 2 6 6 5 5 10 10 5 5 7 7 3 3 13 13 3 3 12 12 5 5 20 20 6 6 21 21 8 8 25 25 8 8 26 26 9 9 27 27 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 5 5 5 5 4 4 4 4 8 8 8 8 7 7 7 7 11 11 11 11 11 11 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 4 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8172 LenP2D= 27209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.24D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00906 0.00954 0.01004 0.01220 0.01439 0.01577 0.01621 0.01702 0.01722 0.01724 0.01845 0.02006 0.02028 0.02069 0.02084 0.02088 0.02094 0.02103 0.02105 0.02109 0.02113 0.02114 0.02115 0.02124 0.02137 0.02182 0.07103 0.07546 0.15575 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16142 0.20830 0.22000 0.22007 0.22012 0.22614 0.23508 0.23883 0.24586 0.24998 0.25000 0.25002 0.25086 0.25290 0.30556 0.33447 0.33452 0.33642 0.33935 0.34050 0.34158 0.34326 0.34672 0.34816 0.34837 0.34882 0.34884 0.34907 0.35132 0.35350 0.39054 0.40473 0.41650 0.41684 0.42406 0.42960 0.43700 0.44268 0.44873 0.45395 0.45722 0.45854 0.46532 0.46601 0.48288 0.51889 0.72135 RFO step: Lambda=-1.04288528D-06. 1 2 3 0.00141035 0.00000194 0.00000000 0.00000174 0.00000107 0.00000107 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 R33 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 A51 A52 A53 A54 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.42391 2.64070 2.64008 1.93073 2.62794 2.83647 2.79004 2.85474 2.69775 2.68957 2.81058 2.68472 2.68189 2.68190 2.65221 2.07352 2.65217 2.06945 2.08920 2.08194 2.08921 2.67080 2.07112 2.67081 2.07112 2.69177 2.07048 2.06911 2.67286 2.07031 2.67285 2.07031 2.07050 2.14838 2.05616 2.07865 2.11205 1.99824 2.17289 2.09775 2.14890 2.03653 2.06801 2.11054 2.10463 2.10696 2.07175 2.10447 2.12295 2.12702 2.03322 2.10126 2.10128 2.08058 2.08569 2.09468 2.10282 2.11033 2.04321 2.12965 1.92112 1.96207 1.92116 1.90570 1.84431 1.90569 2.10085 2.08453 2.09772 2.10085 2.08455 2.09769 2.10345 2.08683 2.09290 2.09052 2.10115 2.09152 2.09685 2.09045 2.09588 2.09685 2.09045 2.09588 2.09038 2.09640 2.09639 -0.00024 3.14131 -3.14147 0.00008 0.00022 -3.14127 3.14144 -0.00004 -0.00023 3.14156 3.14141 0.00002 -1.56670 1.56291 1.57484 -1.57873 3.14049 0.00067 -0.00128 -3.14111 2.12873 0.00018 -2.12839 -1.01268 -3.14123 1.01339 0.00027 -3.14142 -3.14143 0.00007 3.14144 -0.00010 -0.00004 -3.14158 -3.14051 -0.00069 0.00118 3.14100 -0.00005 -3.14158 3.14145 -0.00008 3.13215 -0.02372 0.00239 3.12971 -3.13217 0.02378 -0.00241 -3.12965 0.00000 -3.14157 3.14154 -0.00003 0.00001 -3.14157 3.14153 -0.00004 -0.00240 3.13522 -3.12961 0.00800 0.00244 -3.13515 3.12957 -0.00803 0.00002 -3.14159 3.14158 -0.00003 0.00239 3.13899 -3.13522 0.00139 -0.00241 -3.13901 3.13517 -0.00143 0.00022 0.00018 0.00032 -0.00009 -0.00013 -0.00005 0.00001 -0.00026 -0.00003 -0.00006 -0.00014 -0.00004 -0.00006 -0.00006 0.00001 -0.00010 -0.00007 0.00001 -0.00001 -0.00003 -0.00001 -0.00005 -0.00005 -0.00004 -0.00005 -0.00015 -0.00001 -0.00003 -0.00006 -0.00002 -0.00006 -0.00002 -0.00004 -0.00010 0.00007 0.00003 -0.00005 0.00000 0.00005 0.00006 -0.00013 0.00007 0.00004 -0.00011 0.00007 -0.00006 -0.00004 0.00010 0.00004 -0.00014 0.00010 -0.00003 -0.00003 0.00006 -0.00009 0.00010 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00008 0.00001 -0.00005 -0.00001 -0.00005 -0.00004 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00005 0.00000 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00032 -0.00006 -0.00001 0.00001 0.00009 -0.00008 -0.00031 0.00002 0.00006 -0.00006 -0.00021 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00007 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00006 -0.00006 -0.00012 -0.00002 0.00014 -0.00006 0.00006 -0.00001 -0.00008 0.00000 0.00009 -0.00010 -0.00013 0.00023 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00005 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2.07864 2.11188 1.99827 2.17303 2.09783 2.14839 2.03696 2.06819 2.11009 2.10491 2.10663 2.07161 2.10494 2.12306 2.12641 2.03370 2.10116 2.10116 2.08082 2.08531 2.09519 2.10269 2.11028 2.04325 2.12966 1.92118 1.96250 1.92120 1.90543 1.84424 1.90544 2.10070 2.08470 2.09771 2.10069 2.08474 2.09768 2.10366 2.08686 2.09267 2.09060 2.10104 2.09154 2.09684 2.09049 2.09584 2.09684 2.09049 2.09584 2.09048 2.09635 2.09635 0.00049 -3.14094 -3.14159 0.00016 -0.00055 3.14085 3.14153 -0.00025 0.00083 -3.14107 -3.14093 0.00034 -1.56810 1.56267 1.57366 -1.57876 -3.13837 -0.00195 0.00352 3.13993 2.12900 0.00044 -2.12813 -1.01290 -3.14146 1.01316 -0.00069 3.14119 3.14109 -0.00021 -3.14127 0.00020 0.00013 -3.14159 3.13830 0.00189 -0.00360 -3.14000 0.00016 3.14155 -3.14114 0.00025 3.13315 -0.02227 0.00226 3.13003 -3.13316 0.02237 -0.00227 -3.12993 0.00000 3.14154 -3.14147 0.00007 -0.00004 3.14150 -3.14141 0.00012 -0.00206 3.13527 -3.12973 0.00761 0.00208 -3.13520 3.12964 -0.00765 -0.00004 -3.14158 -3.14158 0.00007 0.00184 3.13891 -3.13548 0.00159 -0.00185 -3.13892 3.13542 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000057 0.005699 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.494781e-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 R32 R33 1 2 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 3 5 19 4 8 7 11 6 9 7 10 12 13 14 20 15 21 22 23 24 16 25 17 26 15 27 28 18 29 18 30 31 1.2827 1.3974 1.3971 1.0217 1.3906 1.501 1.4764 1.5107 1.4276 1.4233 1.4873 1.4207 1.4192 1.4192 1.4035 1.0973 1.4035 1.0951 1.1056 1.1017 1.1056 1.4133 1.096 1.4133 1.096 1.4244 1.0957 1.0949 1.4144 1.0956 1.4144 1.0956 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A51 A52 A53 A54 3 3 5 2 2 4 3 3 7 2 2 6 5 5 7 1 1 4 3 3 12 5 5 14 6 6 15 4 4 4 22 22 23 8 8 16 8 8 17 9 9 15 10 10 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 19 19 4 8 8 7 11 11 6 9 9 7 10 10 4 6 6 12 13 13 14 20 20 15 21 21 22 23 24 23 24 24 16 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 123.0932 117.809 119.0978 121.0115 114.4909 124.4976 120.1924 123.1228 116.6848 118.4884 120.9252 120.5863 120.7197 118.7028 120.5775 121.636 121.8692 116.4947 120.3933 120.3945 119.2087 119.501 120.0161 120.483 120.9131 117.067 122.0199 110.0718 112.4185 110.0743 109.1886 105.6709 109.1879 120.37 119.4346 120.1903 120.3697 119.4361 120.1891 120.519 119.5664 119.9146 119.7778 120.3871 119.8351 120.1407 119.774 120.0849 120.1406 119.7741 120.0849 119.7701 120.1147 120.1145 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 5 5 19 19 3 3 19 19 2 2 8 8 2 2 4 4 3 3 11 11 3 3 3 7 7 7 2 2 9 9 2 2 6 6 5 5 10 10 5 5 7 7 3 3 13 13 3 3 12 12 5 5 20 20 6 6 21 21 8 8 25 25 8 8 26 26 9 9 27 27 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 5 5 5 5 4 4 4 4 8 8 8 8 7 7 7 7 11 11 11 11 11 11 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 4 8 4 8 6 9 6 9 7 11 7 11 12 13 12 13 1 6 1 6 22 23 24 22 23 24 7 10 7 10 14 20 14 20 1 4 1 4 15 21 15 21 16 25 16 25 17 26 17 26 15 27 15 27 14 28 14 28 18 29 18 29 18 30 18 30 10 28 10 28 17 31 17 31 16 31 16 -0.0139 -180.0164 -179.993 0.0045 0.0125 180.0187 179.9913 -0.0025 -0.013 -180.0019 -180.0102 0.0009 -89.7656 89.548 90.2318 -90.4546 -180.0632 0.0382 -0.0736 180.0278 121.9672 0.0102 -121.9476 -58.0221 -179.9791 58.0631 0.0153 180.01 180.0091 0.0038 -180.0087 -0.0058 -0.0024 -179.9995 180.0621 -0.0395 0.0675 -180.0341 -0.0029 180.0009 -180.0082 -0.0044 179.4588 -1.3589 0.1371 179.3194 -179.46 1.3626 -0.1383 -179.3158 0.0 180.0015 -180.0029 -0.0014 0.0006 180.0015 -180.0034 -0.0025 -0.1374 179.6347 -179.3135 0.4586 0.1398 -179.6311 179.311 -0.4599 0.0009 -180.0 -180.0006 -0.0014 0.1367 179.8509 -179.6346 0.0795 -0.1379 -179.8521 179.6322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,15,14,12,13,10,9,4,8,6,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s5;s6;s4;s8;s8;s9;s10s14;s12;s13;s16s17;s2;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089706 0.000000 3.591716 1.412079 0.000000 2.375143 2.421074 1.360735 0.000000 3.630527 1.405198 2.452594 2.850993 0.000000 2.363792 2.432730 2.828690 2.505665 1.410615 0.000000 1.219078 2.870633 2.478607 1.483545 2.519385 1.480922 0.000000 4.892215 2.428012 1.485725 2.520313 3.749494 4.307396 3.878735 0.000000 4.821264 2.443452 3.744118 4.269601 1.419289 2.459211 3.822137 4.866131 0.000000 2.836593 3.713724 4.239403 3.811881 2.428702 1.410878 2.504490 5.716357 2.814899 0.000000 2.808849 3.806760 2.505240 1.489413 4.339653 3.851434 2.518891 3.014097 5.758622 5.021364 0.000000 5.666157 3.276355 2.499109 3.385451 4.565445 5.148848 4.713774 1.402198 5.588321 6.525642 3.659777 0.000000 5.666734 3.275644 2.499124 3.386013 4.564786 5.148613 4.714161 1.402196 5.587301 6.525305 3.660874 2.433024 0.000000 5.037019 3.699833 4.868784 5.112317 2.416242 2.809653 4.290536 6.120331 1.385889 2.420932 6.562045 6.850598 6.849639 0.000000 4.222186 4.203604 5.076156 4.936244 2.798410 2.431130 3.781529 6.485593 2.432937 1.386960 6.259524 7.261087 7.260421 1.409615 0.000000 6.961242 4.512903 3.780112 4.654706 5.862639 6.511690 6.046788 2.420193 6.802394 7.898106 4.691821 1.397484 2.801975 8.113125 8.602974 0.000000 6.961708 4.512388 3.780121 4.655112 5.862128 6.511504 6.047088 2.420191 6.801560 7.897829 4.692671 2.801975 1.397483 8.112318 8.602414 2.424186 0.000000 7.526020 5.017382 4.278946 5.174127 6.412804 7.095222 6.613410 2.793222 7.333305 8.501180 5.131463 2.423371 2.423370 8.674668 9.200023 1.398919 1.398919 0.000000 5.106203 1.016678 2.102728 3.324622 2.105478 3.353334 3.887128 2.549200 2.640608 4.529656 4.605912 3.237998 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|31 H 1S|2S 1.13241 0.85928 0.96782 0.83853 1.29047 1.12166 1.00431 0.39478 0.24161 0.36296 1.15911 0.83114 0.82137 0.75946 0.97736 0.98458 1.16069 0.10938 0.18125 0.47478 1.17435 0.81377 0.75746 0.37627 0.89106 0.88174 0.81051 -0.06367 0.05159 0.22653 1.17430 0.81384 0.74627 0.42597 0.90906 0.90835 0.80382 -0.09331 -0.07193 0.23977 1.17435 0.81382 0.76359 0.32159 0.82373 0.96402 0.80137 0.03421 -0.14107 0.18724 1.17427 0.81376 0.75099 0.45881 0.93086 0.90611 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0.49517 0.18907 0.51968 0.24351 0.50997 0.21282 0.50800 0.24539 0.51333 0.25808 0.50801 0.24540 0.51681 0.22751 0.51681 0.22750 0.51802 0.25113 0.51915 0.24515 0.51840 0.24543 0.51840 0.24543 0.51834 0.24465 -3.2106 -5.0231 -0.0012 5.9615 -90.8499 -109.2062 -101.4857 -7.4356 -0.0003 -0.0074 9.6640 -8.6923 -0.9718 -7.4356 -0.0003 -0.0074 -7.3493 -53.0419 -0.0534 -2.2688 -38.3523 -0.0321 -26.2747 2.4498 -0.0300 0.0306 -4501.6291 -1354.0874 -337.3615 33.8566 0.1645 -138.8619 -0.0045 0.1002 -0.0796 -1121.3577 -905.8124 -288.9463 -0.1173 -0.0351 25.8744 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 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,15,14,12,13,10,9,4,8,6,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s5;s6;s4;s8;s8;s9;s10s14;s12;s13;s16s17;s2;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.136859 0.000000 3.657479 1.397396 0.000000 2.410760 2.426729 1.390646 0.000000 3.706832 1.397072 2.456910 2.876757 0.000000 2.423180 2.427434 2.842228 2.520142 1.427586 0.000000 1.282680 2.854181 2.485729 1.476427 2.533637 1.487295 0.000000 4.967333 2.438178 1.500993 2.559553 3.764998 4.336084 3.900765 0.000000 4.897769 2.453819 3.752425 4.299577 1.423260 2.476168 3.840094 4.882862 0.000000 2.890339 3.718672 4.262607 3.834543 2.450407 1.420695 2.525905 5.754343 2.834181 0.000000 2.839349 3.832249 2.551841 1.510661 4.386990 3.889734 2.542672 3.066374 5.810029 5.067390 0.000000 5.760952 3.306575 2.534279 3.444315 4.598337 5.197947 4.758323 1.419195 5.619075 6.583646 3.728614 0.000000 5.763102 3.304808 2.534300 3.445920 4.597042 5.197866 4.759266 1.419201 5.617096 6.583650 3.731862 2.448264 0.000000 5.122675 3.725408 4.898721 5.158645 2.441878 2.840809 4.328104 6.159492 1.403489 2.446304 6.631250 6.904176 6.902637 0.000000 4.293034 4.224609 5.109669 4.976675 2.827739 2.456986 3.817496 6.531874 2.455447 1.403469 6.323158 7.324987 7.324303 1.424425 0.000000 7.072509 4.561782 3.832869 4.731202 5.909381 6.576814 6.109131 2.457597 6.844544 7.971711 4.778070 1.413326 2.826374 8.177612 8.680384 0.000000 7.074257 4.560514 3.832887 4.732369 5.908386 6.576757 6.109866 2.457604 6.842935 7.971722 4.780594 2.826374 1.413332 8.176327 8.679818 2.446994 0.000000 7.648580 5.076407 4.342011 5.261782 6.468245 7.170482 6.686586 2.841059 7.382968 8.584970 5.229005 2.450630 2.450632 8.746887 9.286650 1.414415 1.414413 0.000000 5.158207 1.021696 2.080555 3.331997 2.093788 3.352838 3.875574 2.538716 2.645796 4.538595 4.630231 3.244735 3.241823 4.039081 4.815963 4.315100 4.312928 4.762152 0.000000 5.860048 2.701577 4.097620 4.923749 2.189083 3.468505 4.720673 4.953742 1.097258 3.931436 6.416301 5.594635 5.591895 2.176275 3.452757 6.682720 6.680446 7.165956 2.456705 0.000000 2.533112 4.577254 4.874398 4.153104 3.427110 2.152562 2.692960 6.372547 3.928778 1.095106 5.144081 7.194605 7.195201 3.454112 2.190617 8.589656 8.590159 9.211647 5.473353 5.025967 0.000000 2.788096 4.462641 3.276853 2.156553 4.868681 4.205482 2.808209 3.836792 6.268744 5.238771 1.105558 4.680366 4.197842 6.978403 6.542972 5.645678 5.252794 5.895581 5.294209 6.940510 5.173600 0.000000 3.930225 4.088265 2.694689 2.182960 4.931278 4.700764 3.491788 2.616252 6.326245 5.978530 1.101716 3.124592 3.128305 7.301159 7.157746 3.946697 3.949622 4.304050 4.700142 6.779229 6.158271 1.799084 0.000000 2.787787 4.462586 3.276776 2.156587 4.868596 4.205452 2.808545 3.836599 6.268569 5.238640 1.105561 4.194026 4.683356 6.978176 6.542759 5.249655 5.648051 5.895274 5.294080 6.940319 5.173519 1.762050 1.799079 0.000000 5.555902 3.379387 2.738539 3.468412 4.485258 5.000050 4.603425 2.178087 5.477245 6.307551 3.827536 1.095988 3.440147 6.675778 7.039322 2.180957 3.922308 3.444542 3.425399 5.522421 6.889853 4.888841 3.424050 4.030663 0.000000 5.559859 3.376366 2.738598 3.471245 4.482949 4.999932 4.605168 2.178111 5.473696 6.307589 3.833127 3.440158 1.095990 6.673004 7.038100 3.922309 2.180951 3.444536 3.420560 5.517555 6.890979 4.037422 3.430029 4.894111 4.343264 0.000000 6.196944 4.614299 5.871169 6.224914 3.435047 3.936455 5.423750 7.047359 2.165126 3.437574 7.708549 7.744799 7.742922 1.095652 2.187712 8.963472 8.961867 9.515894 4.755086 2.500748 4.363555 8.060908 8.347228 8.060641 7.513863 7.510483 0.000000 4.960195 5.319536 6.180325 5.957326 3.922642 3.449822 4.697742 7.616373 3.442842 2.173300 7.236774 8.399659 8.399101 2.186256 1.094927 9.762696 9.762227 10.379816 5.895493 4.351964 2.538017 7.387703 8.124779 7.387462 8.078448 8.077459 2.515568 0.000000 7.795613 5.378516 4.708805 5.542435 6.674121 7.335513 6.874587 3.447789 7.554127 8.696772 5.525529 2.176130 3.921922 8.866033 9.382182 1.095562 3.441025 2.180454 5.105080 7.358658 9.303517 6.453205 4.698787 5.829099 2.508519 5.017837 9.619537 10.448327 0.000000 7.798420 5.376613 4.708831 5.544196 6.672563 7.335424 6.875742 3.447798 7.551551 8.696791 5.529389 3.921923 2.176137 8.863941 9.381259 3.441026 1.095562 2.180453 5.101834 7.355006 9.304341 5.833928 4.703132 6.457032 5.017837 2.508507 9.616895 10.447556 4.348354 0.000000 8.708883 6.143136 5.437675 6.335796 7.538611 8.264960 7.771172 3.936719 8.406442 9.678463 6.209359 3.443576 3.443577 9.783514 10.362153 2.180859 2.180855 1.095664 5.767733 8.125927 10.306739 6.839315 5.227267 6.838992 4.350200 4.350190 10.519635 11.456340 2.513333 2.513328 0.000000 0.8967520 0.2500972 0.2106344 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8148 LenP2D= 27068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.51D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.184150098308 -745.548863783282 0.635286315026 -746.212518699118 -0.663654915836 -746.483024899974 -0.270506200855 -746.493347766187 -0.010322866213 -746.504121615416 -0.010773849229 -746.504581851857 -0.000460236441 -746.504667610558 -0.000085758701 -746.504705438294 -0.000037827736 -746.504720682695 -0.000015244402 -746.504726115795 -0.000005433100 -746.504712878525 0.000013237270 -746.504712648905 0.000000229620 -746.504713256388 -0.000000607482 -746.504713357672 -0.000000101285 -746.504713368892 -0.000000011220 -746.504713370444 -0.000000001552 -746.504713370499 -0.000000000055 -746.504713370535 -0.000000000035 -746.504713370544 -0.000000000009 -746.504713371 20 7.434707167866e+02 -4.114384866172e+03 1.435523806120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26312992e+00 -1.97624459e+00 -4.89218931e-04 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 8 7 6 6 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 0.032160254 0.078398943 0.000011041 0.005695694 0.017417372 0.000001921 0.001730289 -0.030731389 -0.000005593 0.012708762 0.013988542 -0.000009044 -0.013191142 -0.013823079 0.000001407 -0.000846261 0.003661218 -0.000013077 -0.033705457 -0.070402870 0.000016285 0.010670466 0.003428622 -0.000005930 -0.007153061 0.002903327 -0.000002135 0.002276360 0.010612861 -0.000000071 -0.005951219 0.009973046 0.000003849 0.002083666 -0.000210861 -0.006856550 0.002093282 -0.000230751 0.006857077 0.009915832 -0.009569524 -0.000003747 0.009566155 -0.000514521 0.000002435 -0.005749681 -0.001249235 -0.009750815 -0.005747689 -0.001268435 0.009749910 -0.011072627 -0.002437479 0.000000971 -0.001737784 -0.002494561 0.000001205 -0.003756243 -0.006467865 -0.000000792 -0.001769890 0.000234349 0.000000462 0.001486710 0.002021872 0.001413702 -0.003726612 -0.002266856 -0.000000357 0.001482828 0.002025939 -0.001415509 0.002324943 0.000610281 -0.002866187 0.002325208 0.000605122 0.002867657 0.001365743 -0.003003590 -0.000000152 0.005185432 0.000405909 0.000000586 -0.002215657 -0.000388401 -0.003614285 -0.002214144 -0.000395185 0.003615474 -0.004234158 -0.000832800 0.000000262 0.078398943 0.013411638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.513939183856 -746.513941826736 -0.000002642880 -746.513901780651 0.000040046085 -746.513994213107 -0.000092432456 -746.514002609678 -0.000008396571 -746.514002918003 -0.000000308326 -746.514002961491 -0.000000043487 -746.514002963283 -0.000000001792 -746.514002963464 -0.000000000181 -746.514002963442 0.000000000021 -746.514002963477 -0.000000000035 -746.514002963 11 7.426735493364e+02 -4.090164798656e+03 1.423864055966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 V V V V -18.713268 -14.059843 -9.965981 -9.964689 -9.959145 -9.937103 -9.925177 -9.925154 -9.924345 -9.923987 -9.923859 -9.919591 -9.918707 -9.914531 -9.910802 -9.908607 -9.906573 -9.878989 -0.912063 -0.900648 -0.798456 -0.779543 -0.736952 -0.706968 -0.692050 -0.686100 -0.678984 -0.626575 -0.593777 -0.567026 -0.562997 -0.551074 -0.542157 -0.499687 -0.489221 -0.475400 -0.455025 -0.424531 -0.423092 -0.413384 -0.402974 -0.391824 -0.391239 -0.386503 -0.386300 -0.353497 -0.351833 -0.346294 -0.338617 -0.327782 -0.324523 -0.324129 -0.313484 -0.308100 -0.302153 -0.301944 -0.244470 -0.244406 -0.234488 -0.228452 -0.184132 -0.176138 -0.074956 -0.059372 -0.056741 -0.044287 -0.021914 0.044201 0.044294 0.073892 0.080338 0.098524 0.105977 0.116591 0.124935 0.125179 0.128298 0.130272 0.134339 0.139681 0.157762 0.159540 0.165496 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22.570220 22.579204 22.618581 22.644322 22.654357 22.656896 22.675388 22.697325 22.756583 22.763069 22.778670 31.496612 41.591475 29.117762 22.044358 15.954504 15.954184 15.954914 15.953733 15.953976 15.955433 15.955816 15.955967 15.956295 15.954448 15.956236 15.952132 15.953926 15.955620 15.954325 15.955804 2.143556 2.297956 1.499879 1.548031 1.654305 1.628466 1.609933 1.593390 1.712158 1.505739 1.522899 1.664208 1.451960 1.531468 1.591992 1.307237 1.216790 1.409456 1.356470 1.308682 1.399509 1.379247 1.421563 1.378093 1.176478 1.292928 1.155550 1.012916 1.430811 1.352867 1.309125 1.329693 1.476916 1.297008 1.396524 1.534261 1.252735 1.783582 1.132657 1.208973 1.255747 1.316587 1.694051 2.354950 1.705890 1.470740 1.372398 1.507039 1.714406 1.274428 1.776705 1.613151 1.248223 1.290890 1.077098 1.127724 1.626884 1.129269 1.296245 1.452224 1.146115 1.279141 1.259624 1.189478 1.560096 1.444364 0.961318 1.650455 1.536669 1.185461 0.896418 1.375563 1.455041 1.400885 1.300648 1.318955 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57.381175 80.071432 105.843525 7.426735493364D+02 PT1047.500S 2018-01-16T17:13:27.000+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 31 O N C C 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 -0.213813 -0.459113 0.080408 0.143857 0.257158 0.170733 0.053943 0.241115 -0.412370 -0.364183 -0.817682 -0.378241 -0.378295 -0.205376 -0.268035 -0.224427 -0.224407 -0.240150 0.315762 0.236813 0.277214 0.246611 0.228593 0.246592 0.255684 0.255696 0.230854 0.235699 0.236176 0.236174 0.237011 0.00000 -9.93710 -9.92518 -9.92515 -9.92435 -9.92399 -9.92386 -9.91959 -9.91871 -9.91453 -9.91080 -9.90861 -9.90657 -9.87899 -0.91206 -0.90065 -0.79846 -0.77954 -0.73695 -0.70697 -0.69205 -0.68610 -0.67898 -0.62658 -0.59378 -0.56703 -0.56300 -0.55107 -0.54216 -0.49969 -0.48922 -0.47540 -0.45503 -0.42453 -0.42309 -0.41338 -0.40297 -0.39182 -0.39124 -0.38650 -0.38630 -0.35350 -0.35183 -0.34629 -0.33862 -0.32778 -0.32452 -0.32413 -0.31348 -0.30810 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1.20859 1.21844 1.23255 1.24720 1.30531 1.31795 1.32820 1.43970 1.47745 1.49961 1.71310 22.26050 22.40410 22.48773 22.53588 22.54144 22.57022 22.57920 22.61858 22.64432 22.65436 22.65690 22.67539 22.69732 22.75658 22.76307 22.77867 31.49661 41.59148 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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|V|V|V|V -18.71327 -14.05984 -9.96598 -9.96469 -9.95914 -9.93710 -9.92518 -9.92515 -9.92435 -9.92399 -9.92386 -9.91959 -9.91871 -9.91453 -9.91080 -9.90861 -9.90657 -9.87899 -0.91206 -0.90065 -0.79846 -0.77954 -0.73695 -0.70697 -0.69205 -0.68610 -0.67898 -0.62658 -0.59378 -0.56703 -0.56300 -0.55107 -0.54216 -0.49969 -0.48922 -0.47540 -0.45503 -0.42453 -0.42309 -0.41338 -0.40297 -0.39182 -0.39124 -0.38650 -0.38630 -0.35350 -0.35183 -0.34629 -0.33862 -0.32778 -0.32452 -0.32413 -0.31348 -0.30810 -0.30215 -0.30194 -0.24447 -0.24441 -0.23449 -0.22845 -0.18413 -0.17614 -0.07496 -0.05937 -0.05674 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|31 H 1S|2S 1.13252 0.85919 0.97129 0.86628 1.28203 1.08095 1.00530 0.41620 0.26662 0.38199 1.15910 0.83113 0.82340 0.75105 0.98352 0.98992 1.15476 0.09869 0.18103 0.46704 1.17436 0.81382 0.75634 0.39730 0.88455 0.87885 0.80627 -0.06546 0.05718 0.22995 1.17435 0.81388 0.74576 0.45241 0.90302 0.89649 0.79524 -0.10677 -0.06783 0.24205 1.17435 0.81385 0.76275 0.32863 0.82263 0.95975 0.80276 0.03513 -0.14249 0.18912 1.17431 0.81379 0.75002 0.47600 0.92668 0.89700 0.79908 -0.05236 -0.21094 0.24439 1.17451 0.81376 0.77791 0.33146 0.91747 0.86861 0.72427 0.09073 0.05514 0.19593 1.17434 0.81385 0.74830 0.46760 0.89341 0.78893 0.92223 -0.11071 0.24652 -0.17632 1.17432 0.81411 0.74596 0.53272 0.92219 0.91268 0.79761 0.08711 0.14416 0.26602 1.17439 0.81399 0.75516 0.56255 0.91783 0.96156 0.72821 0.08680 0.14319 0.21753 1.17417 0.81429 0.72201 0.73593 0.91188 0.89134 0.93255 0.19800 0.18309 0.23854 1.17441 0.81399 0.75344 0.55463 0.91376 0.76090 0.92977 0.06717 0.22818 0.17159 1.17441 0.81399 0.75343 0.55464 0.91377 0.76090 0.92976 0.06731 0.22820 0.17154 1.17443 0.81413 0.75761 0.53643 0.91886 0.93447 0.74379 0.01463 0.07263 0.24049 1.17439 0.81415 0.75125 0.54476 0.94181 0.90553 0.76436 0.15948 -0.04273 0.25105 1.17442 0.81414 0.75582 0.52425 0.91023 0.75743 0.93488 0.02982 0.23040 0.08899 1.17442 0.81414 0.75582 0.52425 0.91021 0.75745 0.93488 0.02973 0.23053 0.08892 1.17443 0.81416 0.75623 0.53923 0.93326 0.75613 0.90983 0.14547 0.23771 -0.03085 0.49313 0.18731 0.51458 0.25589 0.50922 0.21044 0.50610 0.24640 0.51081 0.26690 0.50609 0.24641 0.51409 0.23542 0.51410 0.23539 0.51551 0.25502 0.51540 0.25238 0.51527 0.25174 0.51528 0.25175 0.51523 0.25039 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 31 O N C C 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 -0.262376 -0.439642 0.066825 0.151404 0.253527 0.182025 0.050221 0.231853 -0.396877 -0.361221 -0.801816 -0.367846 -0.367962 -0.207489 -0.264049 -0.220384 -0.220348 -0.235611 0.319566 0.229533 0.280336 0.247496 0.222298 0.247498 0.250488 0.250510 0.229463 0.232225 0.232990 0.232980 0.234385 0.00000 -1.34831955e+00 -2.15544252e+00 2.97497054e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4271 -5.4786 0.0008 6.4622 -90.2734 -110.5674 -101.8263 -8.3321 0.0030 -0.0139 10.6157 -9.6784 -0.9373 -8.3321 0.0030 -0.0139 -10.2777 -57.4335 -0.0794 -4.5767 -43.3522 -0.0648 -28.0745 1.7483 -0.0042 0.0688 -4543.7096 -1407.3422 -341.4545 25.1194 0.1420 -163.4628 0.2607 0.0999 0.1073 -1149.2071 -921.0115 -298.0301 -0.1253 -0.0363 23.8109 0 -746.514003 3.865E-9 1.223E-4 7.8924765,-7.1956221,-0.6968544,-6.1946826,0.0022325,-0.0103173 C01 [X(C16H13N1O1)] -1.3483196 -2.1554425 0.0002975 @ 0.000154142 0.000176654 0.000087158 -0.000301287 -0.000363053 0.000009308 -0.000181853 0.000384677 0.000009750 -0.000031133 0.000124135 0.000066780 0.000470213 0.000174106 0.000004929 0.000062846 0.000228286 0.000063047 -0.000185200 -0.000398261 -0.000226775 -0.000090640 -0.000131402 -0.000009574 -0.000231198 -0.000152598 -0.000004760 -0.000002736 -0.000100837 0.000007830 0.000116159 -0.000330703 -0.000003466 0.000058316 0.000072337 -0.000019950 0.000066495 0.000061180 0.000020031 0.000028335 0.000179170 -0.000000086 -0.000062883 -0.000094718 -0.000003389 0.000007760 -0.000026573 0.000040028 0.000006465 -0.000028826 -0.000041363 0.000037799 0.000041773 0.000000056 0.000060840 0.000073488 -0.000000817 0.000089093 0.000073961 0.000000504 0.000012304 0.000007420 -0.000002314 -0.000035047 -0.000000075 -0.000008751 0.000012244 0.000067522 0.000001086 -0.000033199 -0.000001307 0.000008773 -0.000029043 -0.000036011 0.000033497 -0.000030414 -0.000034656 -0.000032080 0.000019084 0.000021622 0.000001080 -0.000029847 0.000011143 -0.000000396 0.000002221 0.000000164 0.000019089 0.000002405 0.000000658 -0.000019174 0.000037759 0.000000724 -0.000000052 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,15,14,12,13,10,9,4,8,6,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s5;s6;s4;s8;s8;s9;s10s14;s12;s13;s16s17;s2;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000242763 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:11,18,16,17,15,14,12,13,10,9,4,8,6,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s5;s6;s4;s8;s8;s9;s10s14;s12;s13;s16s17;s2;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23782.inp" -scrdir="/scratch/" chk=000242763-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 000242763 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 16 14 12 12 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 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 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 2 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 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 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| 0.000485 0.000125 0.008886 0.002206 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.359190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.1131779961 206 484 206 62 62 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 31 31 31 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 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,15,14,12,13,10,9,4,8,6,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s5;s6;s4;s8;s8;s9;s10s14;s12;s13;s16s17;s2;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.136859 0.000000 3.657479 1.397396 0.000000 2.410761 2.426729 1.390646 0.000000 3.706832 1.397072 2.456910 2.876757 0.000000 2.423179 2.427434 2.842229 2.520142 1.427586 0.000000 1.282681 2.854181 2.485729 1.476427 2.533636 1.487294 0.000000 4.967333 2.438177 1.500993 2.559552 3.764998 4.336084 3.900765 0.000000 4.897769 2.453819 3.752425 4.299577 1.423260 2.476168 3.840093 4.882862 0.000000 2.890339 3.718673 4.262608 3.834544 2.450407 1.420695 2.525905 5.754343 2.834181 0.000000 2.839350 3.832248 2.551841 1.510661 4.386990 3.889734 2.542672 3.066373 5.810029 5.067390 0.000000 5.760952 3.306575 2.534278 3.444314 4.598336 5.197947 4.758322 1.419195 5.619075 6.583646 3.728613 0.000000 5.763103 3.304808 2.534299 3.445920 4.597042 5.197866 4.759266 1.419201 5.617096 6.583650 3.731861 2.448264 0.000000 5.122675 3.725409 4.898722 5.158645 2.441879 2.840810 4.328104 6.159493 1.403489 2.446305 6.631250 6.904177 6.902637 0.000000 4.293034 4.224610 5.109670 4.976676 2.827739 2.456986 3.817496 6.531875 2.455447 1.403469 6.323159 7.324988 7.324303 1.424426 0.000000 7.072510 4.561782 3.832868 4.731202 5.909381 6.576814 6.109131 2.457597 6.844544 7.971711 4.778069 1.413327 2.826374 8.177612 8.680385 0.000000 7.074258 4.560514 3.832887 4.732369 5.908386 6.576758 6.109867 2.457604 6.842935 7.971722 4.780593 2.826374 1.413333 8.176328 8.679818 2.446994 0.000000 7.648580 5.076406 4.342011 5.261781 6.468245 7.170482 6.686586 2.841059 7.382968 8.584970 5.229004 2.450630 2.450632 8.746887 9.286651 1.414415 1.414412 0.000000 5.158207 1.021696 2.080555 3.331997 2.093787 3.352838 3.875573 2.538716 2.645795 4.538595 4.630230 3.244736 3.241823 4.039081 4.815963 4.315100 4.312928 4.762152 0.000000 5.860049 2.701578 4.097620 4.923749 2.189084 3.468506 4.720673 4.953743 1.097258 3.931437 6.416302 5.594636 5.591895 2.176275 3.452758 6.682721 6.680446 7.165956 2.456705 0.000000 2.533111 4.577255 4.874398 4.153104 3.427110 2.152561 2.692959 6.372547 3.928778 1.095106 5.144081 7.194605 7.195200 3.454112 2.190617 8.589656 8.590159 9.211647 5.473353 5.025968 0.000000 2.788096 4.462640 3.276853 2.156554 4.868681 4.205482 2.808209 3.836792 6.268744 5.238771 1.105558 4.680365 4.197843 6.978403 6.542972 5.645678 5.252794 5.895581 5.294209 6.940511 5.173600 0.000000 3.930225 4.088264 2.694689 2.182959 4.931277 4.700764 3.491789 2.616251 6.326245 5.978530 1.101715 3.124591 3.128304 7.301159 7.157746 3.946696 3.949622 4.304049 4.700141 6.779229 6.158271 1.799085 0.000000 2.787788 4.462585 3.276775 2.156587 4.868595 4.205451 2.808545 3.836599 6.268568 5.238640 1.105562 4.194025 4.683355 6.978176 6.542759 5.249655 5.648051 5.895274 5.294080 6.940319 5.173518 1.762050 1.799079 0.000000 5.555903 3.379386 2.738539 3.468412 4.485258 5.000051 4.603425 2.178088 5.477245 6.307552 3.827537 1.095988 3.440147 6.675779 7.039323 2.180957 3.922307 3.444541 3.425399 5.522422 6.889853 4.888842 3.424050 4.030663 0.000000 5.559860 3.376366 2.738598 3.471245 4.482949 4.999933 4.605168 2.178111 5.473696 6.307590 3.833127 3.440158 1.095990 6.673004 7.038100 3.922309 2.180951 3.444536 3.420561 5.517555 6.890979 4.037423 3.430029 4.894111 4.343264 0.000000 6.196944 4.614301 5.871169 6.224914 3.435049 3.936456 5.423750 7.047360 2.165127 3.437575 7.708550 7.744800 7.742922 1.095652 2.187712 8.963473 8.961868 9.515894 4.755086 2.500749 4.363556 8.060908 8.347228 8.060641 7.513863 7.510484 0.000000 4.960194 5.319536 6.180325 5.957326 3.922642 3.449822 4.697742 7.616373 3.442842 2.173299 7.236774 8.399659 8.399101 2.186256 1.094926 9.762696 9.762227 10.379816 5.895492 4.351964 2.538017 7.387702 8.124779 7.387462 8.078448 8.077459 2.515569 0.000000 7.795613 5.378515 4.708805 5.542434 6.674120 7.335513 6.874587 3.447789 7.554127 8.696772 5.525529 2.176130 3.921923 8.866034 9.382183 1.095562 3.441025 2.180454 5.105081 7.358658 9.303517 6.453205 4.698787 5.829099 2.508518 5.017838 9.619537 10.448327 0.000000 7.798421 5.376613 4.708831 5.544196 6.672563 7.335424 6.875742 3.447798 7.551551 8.696791 5.529389 3.921923 2.176137 8.863941 9.381259 3.441025 1.095562 2.180453 5.101834 7.355006 9.304341 5.833928 4.703132 6.457032 5.017836 2.508506 9.616895 10.447555 4.348354 0.000000 8.708883 6.143135 5.437675 6.335796 7.538611 8.264961 7.771172 3.936719 8.406441 9.678463 6.209359 3.443576 3.443578 9.783515 10.362153 2.180859 2.180854 1.095664 5.767734 8.125927 10.306739 6.839316 5.227267 6.838992 4.350199 4.350190 10.519636 11.456340 2.513333 2.513328 0.000000 C16H13NO 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 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,15,14,12,13,10,9,4,8,6,5,3,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s1s4s6;s3;s5;s6;s4;s8;s8;s9;s10s14;s12;s13;s16s17;s2;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8967521 0.2500972 0.2106344 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= 9045 NPrTT= 46777 LenC2= 8148 LenP2D= 27068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.51D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.198718710602 -745.412677475613 0.786041234988 -746.193839137863 -0.781161662250 -746.488141155183 -0.294302017321 -746.500838108168 -0.012696952985 -746.512827687032 -0.011989578864 -746.513485448221 -0.000657761189 -746.513750125218 -0.000264676997 -746.513917657014 -0.000167531796 -746.513989584984 -0.000071927969 -746.514013812208 -0.000024227225 -746.513995763248 0.000018048960 -746.513993688844 0.000002074404 -746.513996423996 -0.000002735152 -746.513996411347 0.000000012649 -746.513996437713 -0.000000026366 -746.513996442016 -0.000000004303 -746.513996442429 -0.000000000412 -746.513996442454 -0.000000000025 -746.513996442472 -0.000000000018 -746.513996442 20 7.426735620643e+02 -4.090164823072e+03 1.423864086569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.30D-15 1.04D-09 XBig12= 5.41D+02 1.64D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 1.95D+02 2.02D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 5.19D-01 6.60D-02. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 2.95D-04 2.09D-03. 74 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 5.39D-08 3.38D-05. 15 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 9.83D-12 2.74D-07. 3 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 1.86D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.695 -0.142 174.379 0.000 0.042 115.382 462.970 -42.058 410.401 0.013 0.137 223.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2128.300S 2018-01-16T17:22:28.000+01:00 -18.71327 -14.05984 -9.96598 -9.96469 -9.95914 -9.93710 -9.92518 -9.92516 -9.92435 -9.92399 -9.92386 -9.91959 -9.91871 -9.91453 -9.91080 -9.90861 -9.90657 -9.87899 -0.91206 -0.90065 -0.79846 -0.77954 -0.73695 -0.70697 -0.69205 -0.68610 -0.67898 -0.62657 -0.59378 -0.56703 -0.56300 -0.55107 -0.54216 -0.49969 -0.48922 -0.47540 -0.45502 -0.42453 -0.42309 -0.41338 -0.40297 -0.39182 -0.39124 -0.38650 -0.38630 -0.35350 -0.35183 -0.34629 -0.33862 -0.32778 -0.32452 -0.32413 -0.31348 -0.30810 -0.30215 -0.30194 -0.24447 -0.24441 -0.23449 -0.22845 -0.18413 -0.17614 -0.07495 -0.05937 -0.05674 -0.04429 -0.02191 0.04420 0.04429 0.07389 0.08034 0.09853 0.10598 0.11659 0.12494 0.12518 0.12830 0.13027 0.13434 0.13968 0.15776 0.15954 0.16550 0.17436 0.18776 0.19064 0.19904 0.20198 0.20423 0.21411 0.21827 0.23237 0.23967 0.24765 0.25711 0.26181 0.26590 0.26838 0.27390 0.28851 0.28940 0.29597 0.30521 0.31043 0.32111 0.32681 0.33855 0.33983 0.34418 0.35003 0.35437 0.35781 0.35998 0.36512 0.36891 0.37190 0.38588 0.38638 0.40133 0.40556 0.41122 0.41295 0.42026 0.42982 0.43217 0.43330 0.43582 0.45303 0.47093 0.48049 0.48689 0.50649 0.50901 0.52636 0.52701 0.55102 0.55538 0.56189 0.58670 0.60129 0.60498 0.60815 0.62196 0.62986 0.64898 0.66431 0.66458 0.68031 0.70175 0.71006 0.72545 0.75546 0.81409 0.82068 0.83036 0.84858 0.86913 0.89184 0.90316 0.90522 0.92521 0.93463 0.95342 0.97189 0.98589 0.99387 1.02081 1.03735 1.07994 1.09303 1.10058 1.11977 1.12469 1.13939 1.14849 1.15334 1.18096 1.20859 1.21844 1.23255 1.24720 1.30531 1.31795 1.32820 1.43970 1.47745 1.49960 1.71310 22.26050 22.40410 22.48773 22.53588 22.54145 22.57022 22.57920 22.61858 22.64432 22.65436 22.65690 22.67539 22.69733 22.75658 22.76307 22.77867 31.49661 41.59148 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 31 O N C C 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 -0.262381 -0.439650 0.066811 0.151412 0.253541 0.182043 0.050224 0.231810 -0.396888 -0.361220 -0.801827 -0.367827 -0.367945 -0.207492 -0.264045 -0.220382 -0.220346 -0.235603 0.319565 0.229532 0.280337 0.247498 0.222301 0.247500 0.250485 0.250508 0.229463 0.232223 0.232989 0.232979 0.234383 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 N C C C C C C C C C C C C C C C C -0.262381 -0.120085 0.066811 0.151412 0.253541 0.182043 0.050224 0.231810 -0.167356 -0.080882 -0.084528 -0.117341 -0.117437 0.021970 -0.031822 0.012608 0.012634 -0.001220 0.00000 1.37096431e+00 -2.14114311e+00 7.62245756e-04 2.65694600e+02 -1.42306755e-01 1.74378959e+02 3.48026130e-04 4.24303366e-02 1.15382252e+02 -39.0786 -11.4148 -0.0009 -0.0009 -0.0004 4.0821 4.8031 50.9817 66.5098 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 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|A|A|A -39.0045 50.9293 66.5088 84.0726 89.6433 133.8111 201.8352 224.9438 249.1596 281.5813 293.4990 320.1207 330.9017 398.6524 420.3529 445.0926 486.6889 500.8339 535.9307 578.0488 597.3839 606.8943 618.2700 660.7644 662.8049 688.7515 695.1991 705.9113 767.1916 772.0735 792.6609 812.7474 858.7492 868.7615 872.1028 930.5516 963.4759 964.5465 981.0203 988.3778 999.2449 1001.3006 1005.9734 1027.3144 1030.5193 1040.9961 1077.7936 1105.7846 1167.9283 1174.3221 1175.9369 1187.4577 1191.7144 1253.7318 1275.0499 1292.2965 1310.8498 1348.7402 1369.3858 1401.8407 1407.9628 1425.2076 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