Gaussian 09 GINC-KIMIK2035 CBGUSER 000249994 EM64L-G09RevD.01 2-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 262.15349999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,11,12,9,7,13,8,10,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s11;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5652.inp" -scrdir="/scratch/" chk=000249994.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 000249994 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 11 11 12 13 13 16 16 17 17 18 18 19 19 20 13 14 10 30 15 31 14 15 7 14 24 9 11 10 12 15 10 21 12 22 23 16 17 18 25 19 26 20 27 20 28 29 1.4158 1.3952 1.3468 1.0354 1.3692 0.9997 1.2029 1.2273 1.4202 1.4085 1.0295 1.4011 1.4178 1.4213 1.4138 1.4484 1.4058 1.088 1.3818 1.0954 1.0962 1.3966 1.3966 1.3981 1.0875 1.3981 1.0875 1.4002 1.0901 1.4002 1.0901 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 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 13 10 15 7 7 14 6 6 9 10 10 12 7 7 10 2 2 8 7 7 12 8 8 11 1 1 16 1 1 4 3 3 5 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 30 31 14 24 24 9 11 11 12 15 15 10 21 21 8 9 9 12 22 22 11 23 23 16 17 17 4 6 6 5 8 8 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 117.6758 113.1519 111.7767 124.9425 117.9031 117.1544 116.9365 121.9206 121.1429 118.335 119.1427 122.5223 118.4757 122.9732 118.5511 123.086 115.5878 121.3262 119.5325 120.2335 120.234 121.1877 118.365 120.4473 118.0238 118.0142 123.7343 124.949 105.2197 129.8313 119.0625 114.5433 126.3941 117.4935 120.8074 121.6989 117.4935 120.8069 121.6994 120.3546 119.6496 119.9955 120.3545 119.6494 119.9957 120.5653 119.7172 119.7171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 30 30 31 31 14 14 24 24 7 7 24 24 6 6 11 11 6 6 9 9 12 12 15 15 10 10 15 15 10 10 12 12 7 7 21 21 7 7 22 22 1 1 17 17 1 1 16 16 13 13 25 25 13 13 26 26 16 16 27 27 17 17 28 28 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 14 14 10 10 15 15 7 7 7 7 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 17 4 6 8 9 5 8 9 11 9 11 1 4 1 4 10 21 10 21 12 22 12 22 2 9 2 9 11 23 11 23 3 5 3 5 2 8 2 8 8 23 8 23 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 29 92.5785 -92.6968 -0.0084 179.989 -0.004 179.9998 -0.0107 179.9817 179.9759 -0.0221 -0.0188 179.9832 -179.9824 0.0148 0.0123 -179.9904 -179.9908 0.001 0.0072 179.999 179.981 -0.0263 -0.0169 179.9758 179.9996 -0.0043 0.0051 -179.9989 -0.0055 179.9945 179.9889 -0.0112 -179.9831 0.0086 0.0226 -179.9857 179.9997 0.0034 0.0075 -179.9888 0.0159 -179.9841 -179.9768 0.0233 173.624 -6.2093 -0.7748 179.3919 -173.6237 6.2073 0.7756 -179.3934 0.3504 -179.8585 -179.8179 -0.0267 -0.3521 179.8572 179.8185 0.0278 0.0293 179.8151 -179.7612 0.0246 -0.0284 -179.8142 179.7616 -0.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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= 10153 NPrTT= 53103 LenC2= 8140 LenP2D= 26369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.76D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01424 0.01467 0.01482 0.01500 0.01579 0.01637 0.01734 0.01753 0.01791 0.01839 0.01915 0.01945 0.01996 0.02044 0.02061 0.02072 0.02086 0.02099 0.02099 0.02099 0.02101 0.02106 0.02112 0.02124 0.02166 0.02174 0.02228 0.08010 0.14803 0.15965 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16035 0.17834 0.20139 0.22000 0.22001 0.22441 0.23022 0.23498 0.23710 0.24651 0.24829 0.24957 0.24993 0.25000 0.25003 0.25486 0.29302 0.33859 0.34220 0.34355 0.34796 0.34816 0.34891 0.35013 0.35086 0.35103 0.35970 0.40039 0.40999 0.41183 0.41810 0.41843 0.42701 0.42820 0.42993 0.44125 0.44225 0.45021 0.45651 0.45867 0.46098 0.46146 0.47421 0.47757 0.49827 0.50926 0.55351 0.64583 0.78659 0.98025 RFO step: Lambda=-1.28884527D-06. 1 2 3 0.00242990 0.00000317 0.00000000 0.00000149 0.00000056 0.00000056 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 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 2.71211 2.69341 2.60498 1.92977 2.62637 1.87965 2.35731 2.41952 2.67287 2.62374 1.93335 2.67265 2.70204 2.72142 2.68832 2.75400 2.66420 2.06922 2.64239 2.06103 2.06702 2.66031 2.66030 2.67042 2.06813 2.67041 2.06817 2.67317 2.06965 2.67315 2.06962 2.06963 2.05681 1.88798 1.90026 2.23125 2.05153 2.00041 2.04173 2.13568 2.10578 2.07336 2.06469 2.14514 2.09848 2.12386 2.06085 2.13407 2.05919 2.08992 2.07372 2.09194 2.11753 2.12512 2.06379 2.09428 2.07635 2.07504 2.13024 2.18183 1.85329 2.24807 2.09938 2.01658 2.16722 2.07159 2.09303 2.11857 2.07208 2.09232 2.11879 2.09933 2.08710 2.09676 2.09884 2.08721 2.09713 2.09430 2.09431 2.09458 1.59444 -1.60603 -0.00323 3.13806 -0.00003 3.14157 -0.00023 3.14086 3.14048 -0.00163 -0.00110 3.13998 3.14138 -0.00053 -0.00022 3.14105 3.14083 -0.00018 -0.00026 -3.14126 -3.14134 0.00017 -0.00028 3.14123 3.14098 -0.00062 -0.00081 3.14078 0.00008 3.14153 -3.14131 0.00015 -3.13958 0.00149 0.00181 -3.14031 -3.14089 0.00071 0.00014 -3.14145 0.00037 -3.14109 -3.14114 0.00059 3.07987 -0.06173 -0.00089 3.14069 -3.07981 0.06123 0.00100 -3.14114 0.00028 3.14074 -3.14130 -0.00084 -0.00050 -3.14132 -3.14153 0.00084 0.00020 -3.14142 -3.14026 0.00131 -0.00008 3.14154 3.14073 -0.00084 0.00004 0.00004 -0.00048 0.00011 -0.00018 -0.00003 -0.00042 0.00033 0.00006 0.00014 -0.00004 -0.00004 0.00006 0.00007 0.00010 0.00012 0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00004 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00034 0.00010 0.00001 -0.00002 0.00001 -0.00006 0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00010 0.00009 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00011 -0.00011 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00013 -0.00001 -0.00014 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00046 -0.00064 -0.00017 -0.00035 0.00045 0.00064 0.00017 0.00036 -0.00003 0.00003 0.00015 0.00021 0.00004 -0.00001 -0.00015 -0.00021 0.00023 0.00012 0.00018 0.00007 -0.00024 -0.00013 -0.00018 -0.00007 0.00010 0.00013 -0.00089 0.00073 -0.00058 -0.00003 -0.00045 0.00048 0.00013 0.00020 -0.00007 -0.00007 0.00008 0.00030 0.00027 0.00004 0.00028 -0.00003 -0.00007 0.00002 -0.00001 0.00007 0.00004 0.00007 0.00000 0.00010 0.00000 0.00005 0.00003 0.00004 0.00003 0.00001 -0.00011 -0.00142 0.00054 -0.00024 0.00000 0.00025 -0.00007 -0.00018 0.00025 -0.00001 0.00021 -0.00020 -0.00014 0.00000 0.00014 -0.00028 0.00032 -0.00004 -0.00006 -0.00006 0.00012 0.00001 0.00003 -0.00003 -0.00002 -0.00012 0.00008 0.00049 -0.00045 -0.00004 -0.00023 0.00034 -0.00011 -0.00003 0.00003 0.00001 -0.00006 0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00153 -0.00282 -0.00046 0.00118 -0.00078 -0.00102 -0.00051 0.00079 0.00032 0.00037 0.00002 0.00006 -0.00116 0.00056 -0.00086 0.00086 0.00000 0.00015 -0.00004 0.00011 -0.00011 0.00003 -0.00007 0.00007 -0.00057 -0.00034 -0.00069 -0.00046 0.00024 0.00000 0.00036 0.00013 -0.00112 0.00024 -0.00124 0.00011 0.00047 0.00024 0.00033 0.00010 -0.00003 0.00021 -0.00018 0.00006 -0.00124 -0.00055 0.00010 0.00078 0.00127 0.00054 -0.00006 -0.00079 0.00006 0.00004 -0.00063 -0.00065 -0.00014 -0.00009 0.00060 0.00066 -0.00026 -0.00065 -0.00024 -0.00063 0.00030 0.00069 0.00025 0.00064 0.00006 0.00008 -0.00082 0.00040 -0.00040 -0.00004 -0.00043 0.00034 0.00008 0.00024 -0.00006 -0.00009 0.00007 0.00022 0.00023 0.00022 0.00025 -0.00001 -0.00005 0.00001 -0.00002 0.00007 0.00005 0.00005 0.00001 0.00007 0.00001 0.00006 0.00003 0.00005 0.00003 0.00002 0.00000 -0.00158 0.00062 -0.00020 -0.00001 0.00021 -0.00011 -0.00009 0.00020 -0.00004 0.00011 -0.00007 -0.00015 0.00008 0.00007 -0.00030 0.00028 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00015 0.00009 0.00050 -0.00047 -0.00004 -0.00014 0.00016 -0.00002 -0.00004 0.00003 0.00001 -0.00007 0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00117 -0.00273 -0.00044 0.00125 -0.00079 -0.00103 -0.00056 0.00085 0.00030 0.00035 0.00003 0.00008 -0.00114 0.00064 -0.00088 0.00090 0.00005 0.00017 -0.00001 0.00011 -0.00014 -0.00001 -0.00008 0.00005 -0.00058 -0.00034 -0.00072 -0.00047 0.00025 0.00001 0.00039 0.00015 -0.00125 0.00022 -0.00139 0.00008 0.00045 0.00022 0.00033 0.00010 -0.00005 0.00020 -0.00018 0.00007 -0.00169 -0.00119 -0.00008 0.00043 0.00173 0.00118 0.00011 -0.00043 0.00003 0.00007 -0.00048 -0.00045 -0.00011 -0.00011 0.00045 0.00045 -0.00003 -0.00053 -0.00006 -0.00057 0.00006 0.00057 0.00006 0.00057 2.71217 2.69349 2.60416 1.93017 2.62597 1.87961 2.35688 2.41986 2.67295 2.62397 1.93329 2.67256 2.70211 2.72163 2.68855 2.75422 2.66445 2.06921 2.64233 2.06104 2.06701 2.66038 2.66034 2.67047 2.06814 2.67048 2.06818 2.67324 2.06968 2.67321 2.06965 2.06964 2.05682 1.88640 1.90088 2.23105 2.05152 2.00061 2.04162 2.13559 2.10598 2.07332 2.06480 2.14507 2.09834 2.12393 2.06091 2.13378 2.05947 2.08994 2.07369 2.09194 2.11756 2.12511 2.06379 2.09428 2.07632 2.07489 2.13032 2.18233 1.85282 2.24803 2.09925 2.01674 2.16720 2.07155 2.09306 2.11857 2.07201 2.09235 2.11882 2.09930 2.08714 2.09675 2.09884 2.08722 2.09712 2.09435 2.09429 2.09454 1.59327 -1.60876 -0.00367 3.13931 -0.00081 3.14054 -0.00079 -3.14148 3.14077 -0.00128 -0.00108 3.14006 3.14024 0.00010 -0.00110 -3.14124 3.14087 -0.00001 -0.00027 -3.14115 -3.14147 0.00016 -0.00036 3.14128 3.14040 -0.00095 -0.00153 3.14031 0.00033 3.14155 -3.14091 0.00030 -3.14082 0.00172 0.00042 -3.14022 -3.14043 0.00093 0.00047 -3.14135 0.00032 -3.14089 -3.14132 0.00065 3.07818 -0.06292 -0.00097 3.14112 -3.07808 0.06241 0.00112 -3.14158 0.00031 3.14081 3.14140 -0.00129 -0.00061 -3.14142 -3.14108 0.00129 0.00017 3.14124 -3.14032 0.00074 -0.00002 -3.14108 3.14079 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000485 0.000075 0.008168 0.002431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.287011e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 11 11 12 13 13 16 16 17 17 18 18 19 19 20 13 14 10 30 15 31 14 15 7 14 24 9 11 10 12 15 10 21 12 22 23 16 17 18 25 19 26 20 27 20 28 29 1.4352 1.4253 1.3785 1.0212 1.3898 0.9947 1.2474 1.2804 1.4144 1.3884 1.0231 1.4143 1.4299 1.4401 1.4226 1.4574 1.4098 1.095 1.3983 1.0907 1.0938 1.4078 1.4078 1.4131 1.0944 1.4131 1.0944 1.4146 1.0952 1.4146 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 13 10 15 7 7 14 6 6 9 10 10 12 7 7 10 2 2 8 7 7 12 8 8 11 1 1 16 1 1 4 3 3 5 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 30 31 14 24 24 9 11 11 12 15 15 10 21 21 8 9 9 12 22 22 11 23 23 16 17 17 4 6 6 5 8 8 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 117.8467 108.1734 108.8766 127.8411 117.5442 114.6148 116.9823 122.3656 120.6521 118.7946 118.2979 122.9075 120.2343 121.688 118.0777 122.2734 117.9831 119.7435 118.8152 119.8592 121.3257 121.7603 118.2463 119.9934 118.9658 118.8909 122.0535 125.0095 106.1854 128.805 120.2858 115.5418 124.1725 118.6933 119.9219 121.3849 118.7214 119.8809 121.3976 120.2826 119.5821 120.1352 120.2549 119.5885 120.1566 119.9943 119.9952 120.0105 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 13 13 30 30 31 31 14 14 24 24 7 7 24 24 6 6 11 11 6 6 9 9 12 12 15 15 10 10 15 15 10 10 12 12 7 7 21 21 7 7 22 22 1 1 17 17 1 1 16 16 13 13 25 25 13 13 26 26 16 16 27 27 17 17 28 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 14 14 10 10 15 15 7 7 7 7 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 17 4 6 8 9 5 8 9 11 9 11 1 4 1 4 10 21 10 21 12 22 12 22 2 9 2 9 11 23 11 23 3 5 3 5 2 8 2 8 8 23 8 23 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 91.3549 -92.0186 -0.1851 179.7973 -0.0016 179.9986 -0.0132 -180.0419 179.9361 -0.0933 -0.0633 179.9073 179.988 -0.0304 -0.0126 -180.031 179.956 -0.0101 -0.0151 -179.9812 -179.9854 0.0098 -0.0158 179.9794 179.9649 -0.0353 -0.0465 179.9533 0.0043 179.9966 -179.9837 0.0085 -179.8845 0.0856 0.1037 -179.9262 -179.9595 0.0407 0.0078 -179.992 0.021 -179.9712 -179.9741 0.0337 176.4638 -3.5368 -0.0511 179.9483 -176.4599 3.5084 0.0575 -179.9742 0.0158 179.951 180.0165 -0.0484 -0.0288 -179.9842 -179.9965 0.048 0.0113 180.0098 -179.9235 0.075 -0.0047 -180.0032 179.9505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 AuxInfo=1/0/N:20,18,19,16,17,11,12,9,7,13,8,10,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s11;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.914442 0.000000 8.452007 4.226746 0.000000 2.305657 6.602795 6.938308 0.000000 8.671058 2.666714 2.239102 7.690962 0.000000 2.227571 4.733595 6.406853 2.366651 6.455771 0.000000 3.605698 3.610575 5.009783 3.002038 5.068249 1.420236 0.000000 6.398939 2.433870 2.370688 5.301002 2.390271 4.232596 2.812877 0.000000 4.600712 2.329283 4.835263 4.380104 4.284551 2.404819 1.401136 2.464575 0.000000 5.918052 1.346762 3.677623 5.346598 2.879900 3.691831 2.412023 1.421299 1.405832 0.000000 4.321300 4.149979 4.159520 2.883645 4.822733 2.481265 1.417818 2.435443 2.455236 2.804765 0.000000 5.689324 3.691194 2.777739 4.207071 3.657356 3.730806 2.418868 1.413783 2.823559 2.434401 1.381788 0.000000 1.415771 8.289919 9.507929 2.754857 9.923326 3.563095 4.867725 7.594603 5.964670 7.241236 5.350071 6.730964 0.000000 1.395173 6.055630 7.133326 1.202854 7.530377 1.408480 2.508452 5.190465 3.737230 4.916089 2.977012 4.357208 2.405367 0.000000 7.845421 2.865097 1.369234 6.655985 1.227274 5.679982 4.260774 1.448382 3.774435 2.474452 3.772615 2.509660 9.026343 6.620976 0.000000 2.411004 9.027787 10.136021 3.431841 10.612812 4.389025 5.634034 8.290414 6.730166 7.978001 6.039866 7.392460 1.396612 3.252970 9.701034 0.000000 2.410881 9.027346 10.136618 3.433563 10.612930 4.389257 5.634415 8.290769 6.729991 7.977917 6.040913 7.393308 1.396611 3.253805 9.701382 2.463222 0.000000 3.675624 10.405395 11.346322 4.513419 11.934343 5.731198 6.964061 9.587680 8.097492 9.334111 7.272332 8.616046 2.389190 4.518986 10.985881 1.398147 2.818808 0.000000 3.675545 10.405019 11.346858 4.514722 11.934453 5.731377 6.964370 9.587989 8.097351 9.334045 7.273199 8.616773 2.389191 4.519585 10.986192 2.818808 1.398148 2.432124 0.000000 4.162178 11.025100 11.901648 4.963559 12.538658 6.291592 7.537406 10.170326 8.696375 9.938531 7.812355 9.163081 2.750669 5.030108 11.570825 2.427772 2.427772 1.400217 1.400216 0.000000 4.629751 2.520821 5.787240 4.929739 4.926420 2.660217 2.192300 3.436410 1.087977 2.149906 3.457559 3.911108 6.042574 4.068677 4.623945 6.813409 6.812756 8.189092 8.188555 8.791804 0.000000 4.060823 5.245049 4.807413 2.153826 5.781006 2.732622 2.184966 3.428172 3.444013 3.900123 1.095383 2.152553 4.849449 2.666671 4.659910 5.482472 5.484272 6.610042 6.611527 7.103972 4.364982 0.000000 6.415813 4.585699 2.419242 4.642346 3.952363 4.631673 3.419942 2.161745 3.919710 3.422986 2.155524 1.096238 7.319398 5.034963 2.725391 7.924155 7.925268 9.064159 9.065130 9.580096 5.007098 2.488863 0.000000 2.285457 4.769729 7.075068 3.225036 6.828256 1.029516 2.108432 4.783606 2.559336 3.960063 3.390759 4.526039 3.700884 2.089808 6.200950 4.527320 4.527007 5.876512 5.876274 6.441514 2.367542 3.751959 5.501576 0.000000 2.640323 8.660230 9.824088 3.543591 10.241909 4.249003 5.408621 7.977940 6.434305 7.646083 5.841126 7.141822 2.165392 3.297082 9.362794 1.087502 3.440844 2.176091 3.906096 3.423341 6.510819 5.366846 7.696052 4.371879 0.000000 2.640117 8.659415 9.825175 3.546528 10.242124 4.249417 5.409315 7.978588 6.433977 7.645926 5.843031 7.143368 2.165386 3.298528 9.363429 3.440841 1.087502 3.906096 2.176098 3.423344 6.509607 5.370083 7.698073 4.371298 4.326341 0.000000 4.560701 11.093125 11.965867 5.290697 12.584968 6.514954 7.703027 10.260643 8.820352 10.030353 7.973355 9.282725 3.383417 5.342515 11.634968 2.156673 3.908912 1.090145 3.417979 2.162234 8.913152 7.299595 9.695087 6.657266 2.508966 4.996229 0.000000 4.560586 11.092498 11.966770 5.292670 12.585153 6.515231 7.703522 10.261157 8.820122 10.030243 7.974759 9.283923 3.383417 5.343414 11.635489 3.908913 2.156673 3.417981 1.090146 2.162235 8.912276 7.301982 9.696700 6.656891 4.996229 2.508974 4.314818 0.000000 5.251127 12.110304 12.889105 5.964211 13.589228 7.376763 8.608833 11.213423 9.781200 11.014087 8.834693 10.171275 3.840072 6.100381 12.602524 3.411643 3.411642 2.158644 2.158643 1.089402 9.880859 8.082246 10.540022 7.528968 4.322847 4.322852 2.485255 2.485255 0.000000 7.840165 1.035377 3.745273 7.336851 1.821112 5.630117 4.403061 2.540975 3.240764 1.995558 4.688480 3.940531 9.192828 6.898900 2.398355 9.917265 9.916915 11.287554 11.287253 11.909032 3.548441 5.770445 4.655204 5.750534 9.535676 9.535030 11.961927 11.961423 12.988789 0.000000 9.441259 4.761005 0.999690 7.935561 2.340732 7.374456 5.967527 3.244635 5.687709 4.437890 5.157299 3.775753 10.506591 8.129124 1.972260 11.128961 11.129457 12.339480 12.339932 12.898402 6.582805 5.800226 3.379424 8.008929 10.800829 10.801732 12.947961 12.948725 13.882455 4.095842 0.000000 1.3158308 0.1100033 0.1053559 -14.05886 -10.06845 -10.04437 -9.98606 -9.97490 -9.97456 -9.92481 -9.91991 -9.91817 -9.91814 -9.91754 -9.91752 -9.91413 -9.91316 -9.90449 -1.05084 -1.04365 -0.98602 -0.97392 -0.95267 -0.88720 -0.79875 -0.78982 -0.72355 -0.69693 -0.69390 -0.68836 -0.63722 -0.59263 -0.58219 -0.57072 -0.56903 -0.53705 -0.51755 -0.50553 -0.48991 -0.46491 -0.44571 -0.44565 -0.43629 -0.42284 -0.42283 -0.42055 -0.41383 -0.40450 -0.40059 -0.39407 -0.37572 -0.37264 -0.37006 -0.35068 -0.33846 -0.33537 -0.33289 -0.32434 -0.32401 -0.30640 -0.28584 -0.28119 -0.27571 -0.25781 -0.24636 -0.24253 -0.23164 -0.21791 -0.20707 -0.08604 -0.04893 -0.04648 -0.03722 -0.02269 0.02105 0.03196 0.04742 0.06442 0.07988 0.08324 0.10084 0.10921 0.11727 0.12502 0.13395 0.13916 0.14122 0.14647 0.15755 0.16218 0.17189 0.18409 0.19653 0.20356 0.20765 0.21016 0.22101 0.23498 0.23875 0.24233 0.24621 0.25874 0.27023 0.27089 0.27711 0.28267 0.28279 0.29161 0.29494 0.32031 0.32437 0.32452 0.34106 0.34675 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6.504718 5.520444 7.866050 4.375254 4.336891 0.000000 4.618626 11.213008 12.153453 5.323510 12.708321 6.570112 7.767125 10.372419 8.882964 10.122676 8.073678 9.408238 3.420499 5.395339 11.764286 2.173587 3.928952 1.095212 3.443301 2.180855 8.937099 7.416357 9.841394 6.694222 2.523811 5.023177 0.000000 4.617815 11.206980 12.160645 5.336966 12.708925 6.569279 7.768130 10.375628 8.878628 10.120251 8.082078 9.416581 3.420772 5.400294 11.767828 3.929534 2.173638 3.443432 1.095195 2.181060 8.927761 7.430449 9.853789 6.687761 5.023746 2.524124 4.349833 0.000000 5.331242 12.247945 13.094174 6.006321 13.731903 7.448260 8.687889 11.341543 9.859898 11.123358 8.948924 10.312458 3.897580 6.170616 12.748968 3.443508 3.443358 2.179342 2.179497 1.095200 9.920991 8.212782 10.702613 7.584401 4.358910 4.359101 2.511946 2.512534 0.000000 7.846785 1.021192 3.679431 7.380592 1.690369 5.628621 4.402553 2.478338 3.235726 1.954787 4.672688 3.889273 9.224651 6.902850 2.315707 9.970685 9.967882 11.350601 11.348248 11.981028 3.579108 5.749354 4.592690 5.746254 9.589616 9.583834 12.021230 12.017034 13.063614 0.000000 9.553677 4.723746 0.994667 8.090419 2.363050 7.413810 6.008418 3.250465 5.687602 4.436641 5.215503 3.817827 10.669663 8.234413 1.953318 11.310236 11.314466 12.530388 12.534317 13.100757 6.585668 5.877940 3.442394 8.022219 10.979062 10.986329 13.133462 13.140025 14.088510 3.976098 0.000000 1.3056604 0.1072064 0.1027549 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= 207 207 207 207 207 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 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= 10153 NPrTT= 53103 LenC2= 8094 LenP2D= 26181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.401251124055 -969.310702358311 0.090548765743 -969.666544205184 -0.355841846872 -969.658072094263 0.008472110921 -969.749487700578 -0.091415606315 -969.800437944073 -0.050950243495 -969.800990555136 -0.000552611063 -969.801166717733 -0.000176162597 -969.801186884873 -0.000020167140 -969.801260359631 -0.000073474757 -969.801257337454 0.000003022176 -969.801261063777 -0.000003726323 -969.801261072661 -0.000000008883 -969.801261115172 -0.000000042512 -969.801261117122 -0.000000001950 -969.801261117188 -0.000000000066 -969.801261117216 -0.000000000028 -969.801261117 17 9.661801696244e+02 -5.050539476640e+03 1.723202055878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.14222740e-01 -2.86540085e-02 8.13656029e-03 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 8 8 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 0.003021048 0.014077672 -0.000694409 -0.039291594 0.020736851 -0.001384433 -0.001677273 -0.028625563 0.001498749 0.000947386 -0.067115005 0.003525414 -0.049555311 0.053714332 -0.003193228 -0.001278909 -0.010011680 0.000509469 0.015241178 0.008676934 -0.000305818 0.002944278 -0.004000417 0.000206499 -0.002237180 -0.005747891 0.000319110 0.007684292 -0.002114976 0.000185656 0.013284536 -0.012050445 0.000719186 -0.008561827 -0.008301076 0.000330277 -0.005171942 0.006016353 -0.000349049 -0.018959391 0.069404890 -0.003800741 0.034613365 -0.030626752 0.001883834 -0.000549655 0.000132914 -0.000849924 -0.000562341 0.000199801 0.000747363 0.005361578 -0.003596787 -0.009712453 0.005249522 -0.002571669 0.010193239 0.010584751 -0.003459581 0.000282498 0.000898896 0.003664142 -0.000189128 -0.002324830 0.003442990 -0.000202196 0.000688972 0.001949819 -0.000103629 0.001803630 -0.007675357 0.000418900 -0.002637326 0.001418867 -0.003104516 -0.002708817 0.001753200 0.002883069 0.001908474 -0.000829560 -0.002915693 0.001852764 -0.000499075 0.003018609 0.003938051 -0.001044807 0.000077560 0.019713348 -0.001943471 0.000233509 0.005780325 0.005025349 -0.000227725 0.069404890 0.015485126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.814765577196 -969.815083415125 -0.000317837929 -969.815044953760 0.000038461365 -969.815089939820 -0.000044986059 -969.815196826085 -0.000106886265 -969.815194011951 0.000002814134 -969.815197493747 -0.000003481796 -969.815197449533 0.000000044214 -969.815197531292 -0.000000081758 -969.815197532543 -0.000000001251 -969.815197532609 -0.000000000066 -969.815197532648 -0.000000000039 -969.815197532662 -0.000000000014 -969.815197533 13 9.653329942341e+02 -5.019082848118e+03 1.707884290574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.824913 -18.822120 -18.789055 -18.782169 -18.772256 -14.068065 -10.071721 -10.052738 -9.991982 -9.983981 -9.978968 -9.935613 -9.928884 -9.922182 -9.922149 -9.921825 -9.921722 -9.921696 -9.918930 -9.914351 -1.032247 -1.031597 -0.979677 -0.956392 -0.943861 -0.896052 -0.796327 -0.787488 -0.725950 -0.694014 -0.692298 -0.689381 -0.641643 -0.592007 -0.585287 -0.568039 -0.566415 -0.537641 -0.521338 -0.504265 -0.490325 -0.463252 -0.450671 -0.441084 -0.439860 -0.424280 -0.420482 -0.417013 -0.410469 -0.403982 -0.401659 -0.390802 -0.375656 -0.372807 -0.368099 -0.353931 -0.347119 -0.335205 -0.332386 -0.323662 -0.321737 -0.311854 -0.288406 -0.283451 -0.274000 -0.254505 -0.249655 -0.240554 -0.232231 -0.223207 -0.212410 -0.099006 -0.051936 -0.050542 -0.045185 -0.035665 0.009287 0.028807 0.044706 0.050886 0.077094 0.084505 0.100997 0.104573 0.106449 0.121657 0.130156 0.134908 0.136234 0.138505 0.146257 0.152540 0.158625 0.173463 0.183452 0.195586 0.202721 0.209830 0.215106 0.230917 0.233637 0.238744 0.246334 0.256842 0.262656 0.265630 0.267418 0.277472 0.281486 0.284717 0.289822 0.318261 0.319516 0.323390 0.332907 0.340224 0.346786 0.349264 0.351949 0.359437 0.361275 0.370704 0.371356 0.378483 0.381867 0.391521 0.393535 0.394588 0.401179 0.408698 0.416477 0.417223 0.426801 0.428018 0.433299 0.445109 0.458422 0.470152 0.471906 0.501290 0.501483 0.503166 0.536712 0.540908 0.566831 0.569992 0.587000 0.598110 0.598845 0.608289 0.612526 0.626777 0.641723 0.646256 0.650522 0.670564 0.687872 0.691764 0.709526 0.714548 0.746533 0.748027 0.766542 0.771659 0.778426 0.819372 0.829939 0.837635 0.870848 0.891851 0.897049 0.904974 0.914850 0.928550 0.938101 0.944821 0.958220 0.967749 0.982236 0.991170 1.020809 1.031590 1.036388 1.069212 1.091526 1.112127 1.153342 1.155165 1.168068 1.220493 1.229158 1.283958 1.297971 1.348916 1.389228 1.462148 1.469027 1.567838 1.690680 1.707244 1.735105 1.746529 22.226782 22.291941 22.359597 22.472174 22.501752 22.542767 22.543652 22.564331 22.616043 22.645560 22.649845 22.704840 22.753593 22.762015 31.471758 41.447921 41.521030 41.527002 41.531006 41.534830 29.116050 29.115558 29.116001 29.117495 29.116913 22.044285 15.959190 15.956874 15.956207 15.957299 15.957071 15.952869 15.954413 15.952942 15.956626 15.953165 15.955912 15.956351 15.956302 15.954015 2.485528 2.427605 2.543874 2.769081 2.857715 2.049072 1.594447 1.584055 1.730276 1.724210 1.616242 1.769804 1.802136 1.926563 1.518931 1.739703 1.470404 1.753160 1.543261 1.662359 1.576464 1.341173 1.821943 1.998154 1.439183 1.942164 1.794328 1.406528 1.448631 1.568425 1.512449 1.186955 1.742465 1.879173 1.448180 1.814927 2.104649 1.275163 1.607250 1.518607 1.498376 2.038547 2.403673 1.514583 2.355062 2.382649 2.468154 1.148159 1.501832 1.664401 1.690284 2.003719 1.411235 1.532916 1.629750 2.277444 2.115891 1.591131 1.754260 2.171152 1.669642 1.818291 1.728650 2.000682 1.720752 1.159031 1.155005 1.860131 2.014469 1.277069 1.760989 1.872380 1.826125 2.100645 2.149805 1.658693 1.704962 0.908106 1.595180 1.823837 1.128133 1.801697 1.186369 1.637427 1.708324 1.910149 1.270010 1.570637 1.345365 1.881119 1.302032 1.463853 1.330398 1.326304 1.890318 1.876838 1.927964 1.445886 1.752694 2.058456 1.859343 1.532901 1.639301 2.277354 1.510974 2.063038 1.652274 2.137588 1.878573 2.317609 1.493659 2.191668 1.874133 2.383158 1.966012 1.551723 2.455672 2.155729 1.906301 1.545569 2.643250 2.462681 2.502403 2.312431 2.103592 2.317821 2.580734 2.260791 2.595456 3.431588 2.554755 2.231119 2.521297 2.063191 2.377344 2.741608 2.907565 2.341986 2.284250 2.706652 2.483357 2.586393 2.673423 2.615406 2.533946 2.937083 2.719225 2.641342 2.761644 2.835713 2.735802 2.952881 2.850408 2.810365 2.842333 2.999198 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85938 0.94143 0.90723 0.97214 1.16520 1.30204 0.19304 0.39756 0.49317 1.13229 0.85944 0.94714 0.89868 1.04304 1.15418 1.26297 0.22156 0.38401 0.50601 1.13234 0.85940 0.95271 0.89011 1.08937 1.08848 1.27404 0.30424 0.32118 0.51141 1.13253 0.85914 0.97741 0.85209 1.29080 1.03077 1.05949 0.41701 0.21232 0.39115 1.13249 0.85924 0.96407 0.88140 1.16200 1.15227 1.07149 0.34424 0.34967 0.41909 1.15908 0.83118 0.82164 0.74001 0.96407 0.99544 1.17846 0.11054 0.18858 0.47084 1.17444 0.81408 0.77149 0.29695 0.82069 0.95403 0.78241 -0.10378 -0.26319 0.19522 1.17420 0.81403 0.74304 0.43869 0.88471 0.90458 0.86914 -0.04999 -0.15936 0.27433 1.17424 0.81411 0.74031 0.56789 0.89880 0.92924 0.83329 0.18958 0.17643 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0.25285 0.51508 0.25277 0.51519 0.25192 0.44502 0.16520 0.47023 0.13879 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 O O 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 -0.363518 -0.409313 -0.423279 -0.222714 -0.335968 -0.459842 0.557669 0.106649 -0.591972 0.194873 -0.365208 -0.313769 0.421792 0.220870 0.167465 -0.351768 -0.352375 -0.196683 -0.196645 -0.237195 0.256708 0.302581 0.271144 0.344878 0.248904 0.248833 0.232072 0.232156 0.232893 0.389782 0.390981 0.00000 8.58189164e-01 -1.30061216e-01 1.42603335e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1813 -0.3306 0.0362 2.2065 -98.5290 -117.1979 -109.7144 12.6516 -0.5609 0.5573 9.9515 -8.7175 -1.2340 12.6516 -0.5609 0.5573 97.2898 5.5697 6.8748 -26.9837 -126.1125 8.8312 36.1754 2.6550 2.0248 2.3858 -10235.5845 -815.6856 -335.0483 384.2234 -56.2430 101.9726 8.6718 -41.2093 13.9926 -2075.3858 -1850.3221 -210.9636 18.1825 -20.3199 -8.8210 0 -969.8151975 4.325E-9 1.321E-4 7.3986772,-6.4812397,-0.9174374,9.4061613,-0.4170464,0.414367 C01 [X(C14H11N1O5)] 0.8581892 -0.1300612 0.0142603 @ -0.000029169 0.000144415 0.000034873 0.000396479 -0.000110342 0.000026061 -0.000047670 0.000241352 -0.000035088 -0.000073983 0.000412489 -0.000041312 -0.000253291 0.000211026 -0.000010763 -0.000012438 0.000184554 -0.000012199 -0.000111146 0.000010384 -0.000016531 -0.000034859 0.000039554 -0.000014128 0.000181706 0.000027559 -0.000000309 -0.000409579 0.000357785 -0.000014097 -0.000004593 -0.000056101 0.000003448 0.000083468 -0.000072775 -0.000007894 0.000003524 -0.000089764 -0.000015589 0.000170953 -0.000610896 0.000054332 0.000153282 -0.000430938 0.000066247 -0.000022407 -0.000005521 -0.000032237 -0.000040191 0.000024277 0.000037300 0.000014212 0.000000195 -0.000028536 0.000024602 -0.000003404 0.000018433 0.000031023 0.000037744 0.000002713 -0.000003140 0.000001729 0.000005510 -0.000008664 0.000002280 -0.000002619 -0.000000480 0.000007615 -0.000004715 -0.000022058 -0.000034434 0.000006202 -0.000002495 0.000001265 -0.000004420 -0.000006317 -0.000006512 0.000008181 0.000010347 0.000002847 -0.000006612 0.000007062 -0.000004114 0.000011150 -0.000000359 -0.000024756 0.000004015 -0.000026096 -0.000207086 -0.000023556 0.000032278 -0.000050425 -0.000007859 262.15349999999984 AuxInfo=1/0/N:20,18,19,16,17,11,12,9,7,13,8,10,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s11;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000249994 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,11,12,9,7,13,8,10,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s11;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6194.inp" -scrdir="/scratch/" chk=000249994-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 000249994 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000605 0.000132 0.025081 0.007474 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.613113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.0503611757 222 524 222 71 71 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 0 262.15349999999984 AuxInfo=1/0/N:20,18,19,16,17,11,12,9,7,13,8,10,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s11;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975158 0.000000 8.585108 4.255550 0.000000 2.372262 6.725483 7.095764 0.000000 8.724556 2.597477 2.316398 7.813142 0.000000 2.249979 4.800540 6.470264 2.377930 6.476175 0.000000 3.635909 3.690010 5.075375 3.041316 5.102335 1.414421 0.000000 6.462723 2.468643 2.408752 5.396087 2.420604 4.249988 2.836598 0.000000 4.611570 2.389907 4.873671 4.428511 4.275574 2.411656 1.414305 2.464977 0.000000 5.955021 1.378496 3.723467 5.435570 2.866812 3.713964 2.448659 1.440113 1.409834 0.000000 4.402666 4.231133 4.228393 2.956713 4.883991 2.492059 1.429856 2.464366 2.471181 2.853209 0.000000 5.778210 3.742518 2.830103 4.306505 3.711844 3.747112 2.434548 1.422597 2.824872 2.464003 1.398291 0.000000 1.435188 8.377230 9.683966 2.822204 10.017798 3.596689 4.917406 7.691525 5.998135 7.307169 5.455638 6.853894 0.000000 1.425294 6.127043 7.253573 1.247433 7.592697 1.388421 2.517497 5.245672 3.743030 4.955897 3.033652 4.427287 2.449942 0.000000 7.919644 2.869455 1.389814 6.767712 1.280355 5.705942 4.293353 1.457354 3.781242 2.487500 3.811100 2.529895 9.138179 6.689430 0.000000 2.449188 9.138172 10.326659 3.487882 10.728721 4.439085 5.698618 8.403363 6.785034 8.064510 6.152330 7.525953 1.407774 3.304871 9.830067 0.000000 2.448239 9.134064 10.331356 3.499197 10.729129 4.438362 5.699356 8.405563 6.781862 8.062814 6.158443 7.531745 1.407769 3.309291 9.832425 2.463165 0.000000 3.735762 10.528545 11.541375 4.556014 12.061775 5.790379 7.033687 9.705870 8.163291 9.430608 7.382072 8.750183 2.426727 4.577197 11.121304 1.413122 2.833741 0.000000 3.735366 10.525094 11.545693 4.564890 12.062246 5.789991 7.034434 9.707898 8.160790 9.429282 7.387312 8.755295 2.427072 4.580590 11.123503 2.834340 1.413118 2.450049 0.000000 4.236191 11.158382 12.106145 5.010659 12.677075 6.360302 7.615440 10.297526 8.771537 10.044677 7.929270 9.305539 2.802381 5.098445 11.715729 2.452344 2.451989 1.414583 1.414571 0.000000 4.590293 2.584252 5.833612 4.950428 4.914069 2.651688 2.196867 3.446846 1.094982 2.154020 3.473258 3.919679 6.023503 4.038170 4.640374 6.820982 6.814163 8.213144 8.207614 8.825810 0.000000 4.168296 5.321408 4.884520 2.239474 5.850645 2.741343 2.187886 3.457080 3.454537 3.943733 1.090652 2.174969 4.984683 2.743301 4.702080 5.618119 5.628442 6.738662 6.747422 7.239336 4.372302 0.000000 6.522369 4.627291 2.470883 4.751627 4.022402 4.647970 3.432201 2.166353 3.918572 3.448321 2.163525 1.093822 7.466549 5.118017 2.744359 8.080079 8.088467 9.219840 9.227318 9.744390 5.013265 2.512174 0.000000 2.254932 4.817854 7.119590 3.218561 6.818966 1.023086 2.094192 4.784160 2.553767 3.960546 3.392755 4.528214 3.690088 2.039048 6.208169 4.543899 4.538578 5.913123 5.909194 6.489730 2.345518 3.753026 5.503943 0.000000 2.667325 8.768774 10.013423 3.604696 10.355766 4.298223 5.474180 8.090768 6.488998 7.731807 5.954741 7.275265 2.171770 3.346005 9.491226 1.094406 3.446904 2.192135 3.928572 3.452277 6.518060 5.502221 7.851186 4.385766 0.000000 2.665072 8.760547 10.021549 3.623662 10.355955 4.296220 5.474922 8.094267 6.482468 7.728056 5.965411 7.285385 2.171345 3.353123 9.495028 3.446637 1.094428 3.927986 2.192284 3.452121 6.504718 5.520443 7.866050 4.375254 4.336891 0.000000 4.618625 11.213007 12.153452 5.323510 12.708321 6.570112 7.767125 10.372418 8.882963 10.122675 8.073677 9.408237 3.420499 5.395339 11.764286 2.173587 3.928951 1.095211 3.443301 2.180855 8.937099 7.416356 9.841394 6.694222 2.523811 5.023177 0.000000 4.617816 11.206980 12.160644 5.336967 12.708925 6.569280 7.768131 10.375627 8.878628 10.120251 8.082078 9.416581 3.420773 5.400295 11.767828 3.929534 2.173637 3.443433 1.095195 2.181060 8.927762 7.430449 9.853789 6.687761 5.023746 2.524124 4.349833 0.000000 5.331241 12.247944 13.094174 6.006321 13.731903 7.448260 8.687889 11.341542 9.859897 11.123357 8.948923 10.312457 3.897580 6.170616 12.748968 3.443507 3.443358 2.179342 2.179497 1.095200 9.920992 8.212781 10.702613 7.584401 4.358910 4.359101 2.511945 2.512534 0.000000 7.846785 1.021192 3.679431 7.380592 1.690370 5.628621 4.402553 2.478339 3.235727 1.954788 4.672688 3.889274 9.224651 6.902851 2.315708 9.970686 9.967882 11.350601 11.348248 11.981029 3.579108 5.749355 4.592690 5.746254 9.589617 9.583834 12.021230 12.017035 13.063614 0.000000 9.553677 4.723746 0.994667 8.090418 2.363049 7.413809 6.008418 3.250464 5.687602 4.436641 5.215503 3.817827 10.669662 8.234412 1.953317 11.310235 11.314466 12.530387 12.534317 13.100756 6.585668 5.877940 3.442394 8.022219 10.979061 10.986328 13.133461 13.140025 14.088509 3.976097 0.000000 C14H11NO5 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 0 262.15349999999984 AuxInfo=1/0/N:20,18,19,16,17,11,12,9,7,13,8,10,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s11;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3056603 0.1072064 0.1027549 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= 10153 NPrTT= 53103 LenC2= 8094 LenP2D= 26181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.415830361154 -969.227963671583 0.187866689571 -969.653106127473 -0.425142455890 -969.677903235131 -0.024797107658 -969.797804767161 -0.119901532030 -969.813953175226 -0.016148408065 -969.814978839525 -0.001025664299 -969.815053117801 -0.000074278275 -969.815078719359 -0.000025601559 -969.815203042839 -0.000124323480 -969.815201992923 0.000001049917 -969.815203534833 -0.000001541910 -969.815203549638 -0.000000014805 -969.815203576505 -0.000000026866 -969.815203577851 -0.000000001346 -969.815203577948 -0.000000000097 -969.815203577957 -0.000000000009 -969.815203577959 -0.000000000002 -969.815203578 18 9.653329454503e+02 -5.019082728269e+03 1.707884218065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921999. 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= 24753 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= 1.12D-14 1.04D-09 XBig12= 7.41D+02 1.69D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 2.05D+02 2.37D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 9.82D-01 1.05D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 9.03D-04 2.99D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 3.16D-07 6.85D-05. 18 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.90D-11 5.88D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 2.81D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.083 -9.711 143.196 0.076 0.226 111.317 540.326 -43.772 325.329 0.234 0.449 208.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.900S Fri Feb 2 15:39:55 2018 -18.82491 -18.82212 -18.78906 -18.78217 -18.77226 -14.06806 -10.07172 -10.05274 -9.99198 -9.98398 -9.97897 -9.93561 -9.92889 -9.92218 -9.92215 -9.92183 -9.92172 -9.92169 -9.91893 -9.91435 -1.03225 -1.03160 -0.97968 -0.95639 -0.94386 -0.89605 -0.79633 -0.78749 -0.72595 -0.69401 -0.69230 -0.68938 -0.64164 -0.59201 -0.58529 -0.56804 -0.56641 -0.53764 -0.52134 -0.50427 -0.49033 -0.46325 -0.45067 -0.44108 -0.43986 -0.42428 -0.42048 -0.41701 -0.41047 -0.40398 -0.40166 -0.39080 -0.37566 -0.37281 -0.36810 -0.35393 -0.34712 -0.33521 -0.33239 -0.32366 -0.32174 -0.31186 -0.28841 -0.28345 -0.27400 -0.25451 -0.24966 -0.24055 -0.23223 -0.22321 -0.21241 -0.09901 -0.05194 -0.05054 -0.04519 -0.03567 0.00929 0.02881 0.04470 0.05088 0.07709 0.08450 0.10099 0.10457 0.10645 0.12166 0.13016 0.13491 0.13623 0.13851 0.14626 0.15254 0.15862 0.17346 0.18345 0.19558 0.20272 0.20984 0.21511 0.23091 0.23362 0.23874 0.24632 0.25684 0.26266 0.26563 0.26741 0.27746 0.28148 0.28471 0.28980 0.31825 0.31952 0.32340 0.33290 0.34022 0.34678 0.34926 0.35195 0.35944 0.36128 0.37070 0.37134 0.37848 0.38187 0.39151 0.39353 0.39460 0.40116 0.40870 0.41647 0.41721 0.42679 0.42801 0.43329 0.44511 0.45842 0.47014 0.47191 0.50129 0.50148 0.50317 0.53671 0.54091 0.56683 0.56999 0.58700 0.59811 0.59884 0.60829 0.61251 0.62680 0.64173 0.64627 0.65052 0.67057 0.68787 0.69176 0.70953 0.71455 0.74654 0.74802 0.76654 0.77165 0.77843 0.81937 0.82993 0.83763 0.87085 0.89185 0.89705 0.90497 0.91485 0.92855 0.93810 0.94482 0.95821 0.96775 0.98223 0.99116 1.02081 1.03160 1.03638 1.06920 1.09153 1.11213 1.15334 1.15517 1.16806 1.22049 1.22916 1.28396 1.29796 1.34890 1.38923 1.46215 1.46902 1.56784 1.69067 1.70724 1.73510 1.74653 22.22678 22.29194 22.35960 22.47217 22.50175 22.54276 22.54365 22.56433 22.61604 22.64556 22.64984 22.70484 22.75359 22.76201 31.47176 41.44792 41.52103 41.52700 41.53100 41.53483 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 O O 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 -0.363509 -0.409314 -0.423277 -0.222693 -0.335963 -0.459832 0.557646 0.106649 -0.591998 0.194886 -0.365185 -0.313771 0.421810 0.220816 0.167451 -0.351796 -0.352350 -0.196704 -0.196621 -0.237210 0.256721 0.302584 0.271154 0.344878 0.248900 0.248843 0.232081 0.232146 0.232898 0.389782 0.390981 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 19 20 O O O O O N C C C C C C C C C C C C C C -0.363509 -0.019532 -0.032296 -0.222693 -0.335963 -0.114955 0.557646 0.106649 -0.335278 0.194886 -0.062602 -0.042617 0.421810 0.220816 0.167451 -0.102897 -0.103507 0.035376 0.035525 -0.004311 0.00000 8.58082015e-01 -1.31372873e-01 1.65427013e-03 3.22083009e+02 -9.71056533e+00 1.43196409e+02 7.63669044e-02 2.25638894e-01 1.11316844e+02 -34.3400 -3.0524 -0.0010 -0.0009 -0.0005 6.1992 13.0780 22.6969 45.0179 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 -34.3396 22.6686 45.0048 46.5252 68.5868 111.8106 124.8321 136.5873 185.8017 219.8468 236.8495 269.5507 293.4687 309.2000 362.8639 385.2995 408.4033 432.9653 451.4803 480.7375 509.0056 543.0018 568.2687 569.2126 610.2981 619.4144 628.7507 660.7289 677.3626 682.7635 693.1438 708.1392 722.8907 742.8688 751.5042 780.7920 833.9640 836.2355 846.0369 853.0909 873.3804 906.3930 921.5193 968.6579 980.6560 990.8659 992.6693 993.8951 1019.1237 1023.2819 1074.4772 1122.0750 1134.1881 1161.0156 1172.1672 1177.2662 1182.5655 1207.1531 1236.7626 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