Gaussian 09 GINC-KIMIK2026 CBGUSER 000259274 EM64L-G09RevD.01 21-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 218.14729999999992 0 1 AuxInfo=1/0/N:17,15,16,11,13,14,9,10,8,12,6,7,4,3,5,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6s7;s6;s7;s9s10;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7306.inp" -scrdir="/scratch/" chk=000259274.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 000259274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 5 5 4 6 12 7 8 9 8 10 18 11 19 11 20 21 13 14 15 22 16 23 17 24 17 25 26 1.2204 1.219 1.2546 1.445 1.4409 1.4826 1.4051 1.4105 1.3999 1.4037 1.0991 1.3968 1.094 1.3965 1.0959 1.0915 1.4077 1.4093 1.3954 1.0915 1.3956 1.0918 1.3996 1.0896 1.3994 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 1 1 2 3 3 8 5 5 8 6 6 7 6 6 11 7 7 11 9 9 10 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 12 2 7 7 8 9 9 8 10 10 7 18 18 11 19 19 11 20 20 10 21 21 13 14 14 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 117.2453 118.3417 124.9322 117.3731 117.6947 125.1361 114.4928 120.3529 119.232 119.1573 121.6108 118.5756 120.9678 120.4567 119.8899 119.5869 120.5232 119.0966 119.829 121.0743 120.4737 119.8182 119.708 125.3354 114.2158 120.4458 119.4425 120.0432 120.5144 119.3567 119.9344 120.7089 120.2436 119.8085 119.9479 120.286 119.7535 119.9605 120.2254 119.896 119.8786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 3 3 1 1 2 2 3 3 9 9 3 3 8 8 5 5 10 10 5 5 8 8 6 6 19 19 7 7 20 20 4 4 14 14 4 4 13 13 12 12 22 22 12 12 23 23 13 13 24 24 14 14 25 25 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 8 9 13 14 8 10 8 10 7 18 7 18 11 19 11 19 6 18 6 18 11 20 11 20 10 21 10 21 9 21 9 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 179.5868 -12.7537 168.7992 -5.2516 175.3769 179.6205 -0.3484 -0.3946 179.6365 -178.3381 1.6724 0.0242 -179.9653 178.7138 -1.3233 0.1855 -179.8516 179.8563 -0.1541 -0.1756 179.814 -179.9169 0.0421 0.115 -179.9261 -0.2486 179.8468 179.7889 -0.1157 0.1002 -179.9951 -179.8583 0.0465 -179.3584 0.5947 -0.0233 179.9299 179.5072 -0.5 0.1019 -179.9053 -0.0537 179.95 179.9934 -0.0029 -0.104 179.9507 179.9032 -0.042 0.0518 -179.982 -179.9519 0.0143 0.0281 -179.9381 179.9733 0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6213 LenP2D= 20671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.75D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00541 0.00666 0.01137 0.01638 0.01820 0.01845 0.01993 0.02003 0.02044 0.02051 0.02054 0.02060 0.02072 0.02093 0.02097 0.02102 0.02109 0.02111 0.02124 0.02127 0.02146 0.07902 0.09633 0.15504 0.15967 0.15994 0.16000 0.16000 0.16000 0.16002 0.16002 0.16008 0.20927 0.22004 0.22005 0.22259 0.22976 0.23486 0.24102 0.24991 0.25002 0.25010 0.25072 0.27860 0.30333 0.33599 0.34114 0.34343 0.34537 0.34612 0.34649 0.34824 0.34837 0.34856 0.35030 0.39238 0.39820 0.41034 0.41505 0.41662 0.43660 0.44646 0.44715 0.45202 0.45667 0.45897 0.46131 0.47055 0.48433 0.66386 0.90824 0.95473 RFO step: Lambda=-2.21025761D-07. 1 2 0.00087989 0.00000058 0.00000022 0.00000009 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 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 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 2.43996 2.43626 2.47113 2.71543 2.70371 2.81626 2.68403 2.68280 2.65297 2.67562 2.06542 2.66796 2.06850 2.66392 2.06527 2.06791 2.69293 2.68435 2.65742 2.06767 2.66505 2.06907 2.68303 2.07045 2.67354 2.06919 2.07050 1.98860 2.00716 2.16599 2.05609 2.06111 2.17355 2.01493 2.09470 2.07097 2.06815 2.14406 2.06173 2.10342 2.11803 2.10229 2.06126 2.11964 2.06431 2.08533 2.13355 2.09928 2.09381 2.09010 2.18073 2.00482 2.09764 2.08381 2.07503 2.12435 2.09454 2.06472 2.12393 2.10190 2.09247 2.08881 2.09172 2.09452 2.09695 2.09676 2.09204 2.09438 3.14053 0.00349 -3.13853 0.00351 -3.13814 -3.13896 0.00290 0.00277 -3.13855 3.14128 -0.00012 0.00014 -3.14127 -3.14154 0.00004 -0.00036 3.14122 -3.14097 0.00043 0.00033 -3.14145 3.14073 -0.00062 -0.00058 3.14125 0.00011 -3.14115 -3.14147 0.00046 0.00034 -3.14158 -3.14149 -0.00023 3.14150 -0.00021 -0.00004 3.14143 3.14150 -0.00019 -0.00014 3.14135 0.00020 -3.14148 -3.14126 0.00024 0.00014 -3.14145 -3.14134 0.00025 -0.00020 3.14131 3.14149 -0.00019 0.00002 -3.14148 -3.14157 0.00011 0.00015 0.00014 -0.00005 0.00007 0.00005 0.00009 0.00003 -0.00004 -0.00007 -0.00008 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00012 -0.00005 -0.00007 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00006 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00010 0.00010 0.00005 0.00007 0.00030 0.00010 -0.00005 -0.00010 -0.00008 -0.00003 -0.00003 0.00000 0.00005 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00010 -0.00007 0.00005 -0.00001 -0.00004 0.00000 -0.00004 0.00004 -0.00012 -0.00013 0.00025 -0.00018 0.00003 0.00015 0.00003 -0.00003 0.00000 -0.00013 0.00008 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00005 -0.00005 -0.00004 0.00008 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00106 -0.00233 -0.00185 -0.00053 -0.00039 -0.00050 -0.00052 -0.00033 -0.00035 0.00042 0.00038 -0.00008 -0.00012 -0.00027 -0.00021 0.00018 0.00025 -0.00009 -0.00005 -0.00007 -0.00003 0.00013 0.00004 0.00011 0.00002 -0.00014 -0.00015 -0.00021 -0.00021 0.00000 0.00000 0.00009 0.00010 0.00016 0.00014 0.00002 -0.00001 -0.00014 -0.00007 -0.00001 0.00006 -0.00003 -0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00006 -0.00008 0.00003 0.00002 0.00006 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00007 0.00004 -0.00013 0.00014 0.00009 0.00005 -0.00005 -0.00003 -0.00004 -0.00009 0.00004 0.00003 0.00001 0.00003 0.00004 0.00000 0.00000 -0.00007 0.00005 0.00001 0.00000 0.00003 0.00002 0.00001 0.00005 0.00001 0.00002 0.00016 -0.00003 0.00038 -0.00019 -0.00019 -0.00013 0.00010 0.00003 -0.00003 0.00003 0.00000 0.00003 0.00002 -0.00004 -0.00009 0.00002 0.00007 -0.00003 0.00009 -0.00006 0.00005 0.00003 -0.00009 -0.00009 0.00006 0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00007 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 0.00039 0.00166 0.00108 -0.00004 -0.00016 0.00051 0.00054 0.00025 0.00029 -0.00037 -0.00032 0.00023 0.00028 0.00011 0.00036 -0.00044 -0.00019 0.00007 0.00001 0.00003 -0.00003 -0.00011 0.00001 -0.00007 0.00005 0.00039 0.00007 0.00014 -0.00018 -0.00014 0.00018 -0.00026 0.00005 -0.00006 -0.00001 0.00007 0.00011 -0.00002 0.00011 -0.00014 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00013 -0.00001 -0.00002 -0.00015 -0.00002 0.00006 0.00000 0.00008 -0.00005 -0.00013 0.00009 0.00000 0.00015 0.00014 -0.00004 0.00019 0.00016 0.00035 0.00006 -0.00008 -0.00014 -0.00018 0.00001 0.00001 0.00002 0.00008 0.00001 0.00000 0.00000 -0.00011 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 0.00006 -0.00010 0.00043 -0.00019 -0.00023 -0.00013 0.00006 0.00007 -0.00015 -0.00010 0.00025 -0.00016 0.00005 0.00011 -0.00006 -0.00001 0.00007 -0.00016 0.00017 -0.00001 0.00005 0.00004 -0.00009 -0.00009 0.00000 0.00009 -0.00004 0.00000 0.00004 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00005 0.00145 -0.00067 -0.00077 -0.00056 -0.00054 0.00001 0.00002 -0.00007 -0.00006 0.00005 0.00007 0.00015 0.00017 -0.00017 0.00015 -0.00026 0.00006 -0.00002 -0.00004 -0.00004 -0.00006 0.00002 0.00006 0.00004 0.00007 0.00025 -0.00007 -0.00007 -0.00040 -0.00014 0.00018 -0.00018 0.00015 0.00011 0.00012 0.00009 0.00011 -0.00017 0.00004 -0.00015 0.00006 -0.00002 -0.00006 -0.00003 -0.00008 0.00014 -0.00002 -0.00008 -0.00023 0.00001 0.00009 0.00005 0.00013 -0.00007 -0.00015 0.00009 0.00001 2.44010 2.43640 2.47110 2.71562 2.70388 2.81661 2.68409 2.68272 2.65283 2.67544 2.06543 2.66796 2.06852 2.66400 2.06528 2.06790 2.69294 2.68424 2.65744 2.06767 2.66504 2.06909 2.68303 2.07046 2.67356 2.06919 2.07051 1.98866 2.00707 2.16641 2.05590 2.06088 2.17342 2.01499 2.09478 2.07082 2.06806 2.14431 2.06157 2.10347 2.11814 2.10223 2.06124 2.11971 2.06415 2.08550 2.13354 2.09933 2.09385 2.09001 2.18064 2.00482 2.09772 2.08377 2.07503 2.12439 2.09451 2.06469 2.12399 2.10187 2.09244 2.08887 2.09172 2.09451 2.09695 2.09678 2.09208 2.09432 -3.14121 0.00282 -3.13930 0.00295 -3.13868 -3.13896 0.00292 0.00270 -3.13861 3.14133 -0.00006 0.00029 -3.14110 3.14148 0.00018 -0.00061 3.14128 -3.14100 0.00039 0.00029 -3.14151 3.14075 -0.00057 -0.00054 3.14132 0.00036 -3.14122 -3.14154 0.00006 0.00020 -3.14140 3.14151 -0.00009 -3.14158 -0.00009 0.00005 3.14154 3.14134 -0.00015 -0.00029 3.14141 0.00019 -3.14154 -3.14129 0.00016 0.00028 -3.14147 -3.14142 0.00002 -0.00019 3.14140 3.14154 -0.00006 -0.00004 3.14155 -3.14148 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000032 0.003129 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.351584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 5 5 4 6 12 7 8 9 8 10 18 11 19 11 20 21 13 14 15 22 16 23 17 24 17 25 26 1.2912 1.2892 1.3077 1.4369 1.4307 1.4903 1.4203 1.4197 1.4039 1.4159 1.093 1.4118 1.0946 1.4097 1.0929 1.0943 1.425 1.4205 1.4062 1.0942 1.4103 1.0949 1.4198 1.0956 1.4148 1.095 1.0957 -DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-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 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 4 3 1 1 2 3 3 8 5 5 8 6 6 7 6 6 11 7 7 11 9 9 10 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 12 2 7 7 8 9 9 8 10 10 7 18 18 11 19 19 11 20 20 10 21 21 13 14 14 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 113.9386 115.0019 124.1019 117.8052 118.0929 124.5354 115.447 120.0176 118.6578 118.4965 122.8457 118.1285 120.5172 121.3543 120.4525 118.1013 121.4462 118.276 119.4807 122.2433 120.2798 119.9666 119.7536 124.9464 114.8678 120.1858 119.3934 118.8903 121.7163 120.0081 118.2997 121.6922 120.4301 119.8898 119.6801 119.847 120.0069 120.1462 120.1356 119.8653 119.9991 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 3 3 1 1 2 2 3 3 9 9 3 3 8 8 5 5 10 10 5 5 8 8 6 6 19 19 7 7 20 20 4 4 14 14 4 4 13 13 12 12 22 22 12 12 23 23 13 13 24 24 14 14 25 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 8 9 13 14 8 10 8 10 7 18 7 18 11 19 11 19 6 18 6 18 11 20 11 20 10 21 10 21 9 21 9 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 -180.0611 0.2 -179.8246 0.2009 -179.802 -179.8493 0.1663 0.1586 -179.8257 179.9823 -0.007 0.0079 -179.9814 180.003 0.0021 -0.0204 179.9788 -179.9644 0.0247 0.0192 -179.9917 179.9506 -0.0358 -0.033 179.9806 0.0062 -179.9746 -179.9929 0.0263 0.0197 -179.9994 180.0057 -0.0134 -180.0052 -0.0123 -0.0021 179.9907 179.995 -0.0111 -0.0078 179.9862 0.0117 -179.9937 -179.9809 0.0137 0.0081 -179.9919 -179.9856 0.0144 -0.0114 179.9838 179.9939 -0.0108 0.0014 180.0062 -179.9986 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,11,13,14,9,10,8,12,6,7,4,3,5,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6s7;s6;s7;s9s10;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163149 0.000000 6.062545 5.149164 0.000000 6.367674 5.050858 1.254637 0.000000 1.220423 1.219024 5.015556 5.211680 0.000000 4.724149 4.139749 1.444975 2.306941 3.769251 0.000000 2.313318 2.316055 3.776067 4.228883 1.482611 2.411594 0.000000 3.571180 2.736509 2.529694 2.839384 2.486957 1.405121 1.399893 0.000000 4.946965 4.959892 2.401537 3.533001 4.270084 1.410494 2.787499 2.442721 0.000000 2.731316 3.575360 4.247849 5.013308 2.489219 2.807974 1.403654 2.447407 2.424784 0.000000 4.126468 4.728589 3.701358 4.723501 3.767420 2.429850 2.413855 2.816616 1.396802 1.396455 0.000000 7.790906 6.367392 2.316641 1.440921 6.620012 3.643903 5.667264 4.275708 4.711373 6.415023 6.003307 0.000000 8.792219 7.548747 2.852928 2.530681 7.669047 4.296992 6.563360 5.223774 5.057443 7.095757 6.437376 1.407743 0.000000 8.323100 6.633578 3.540747 2.393395 7.113526 4.695685 6.395821 5.010698 5.900600 7.332709 7.109688 1.409322 2.445111 0.000000 10.115203 8.758886 4.241299 3.779238 8.967925 5.684713 7.917687 6.556916 6.440714 8.487433 7.825706 2.420765 1.395413 2.807793 0.000000 9.713511 7.990019 4.727785 3.689230 8.501565 5.989470 7.780522 6.389818 7.116969 8.685068 8.383333 2.421269 2.806867 1.395643 2.426722 0.000000 10.528457 8.953392 5.008254 4.228797 9.336084 6.403816 8.450818 7.054235 7.348259 9.195834 8.697043 2.792368 2.423487 2.424059 1.399563 1.399400 0.000000 3.912857 2.436122 2.812656 2.619760 2.703331 2.184445 2.174308 1.099122 3.444524 3.441316 3.915696 3.967728 5.117080 4.423680 6.349650 5.809806 6.641479 0.000000 6.020376 6.031224 2.575649 3.813240 5.364110 2.170318 3.881515 3.429567 1.094049 3.418239 2.168012 4.739027 4.781385 6.046556 6.106363 7.133109 7.160105 4.343918 0.000000 2.418172 3.902308 5.343633 6.091702 2.693188 3.903791 2.168335 3.433385 3.423732 1.095936 2.175090 7.501936 8.190570 8.387538 9.582723 9.750419 10.286266 4.335548 4.331999 0.000000 4.791189 5.691413 4.559737 5.665234 4.643995 3.419210 3.404844 3.908136 2.158408 2.156916 1.091521 6.868832 7.154186 8.041474 8.518798 9.270923 9.482725 5.007214 2.495219 2.503075 0.000000 8.649541 7.646768 2.613998 2.797111 7.598301 3.987146 6.360829 5.119504 4.475521 6.690871 5.866127 2.170612 1.091469 3.432895 2.164521 3.898321 3.415610 5.237244 4.022545 7.769250 6.469067 0.000000 7.781171 5.953625 3.821875 2.571635 6.568745 4.714306 6.048091 4.724275 6.030753 7.126425 7.107115 2.171110 3.432173 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80086 -18.80060 -14.22513 -14.05379 -14.05356 -9.97615 -9.96303 -9.94964 -9.94187 -9.93994 -9.93776 -9.93673 -9.92400 -9.92226 -9.92204 -9.92137 -9.92058 -1.17677 -1.00654 -0.97881 -0.83154 -0.80541 -0.76194 -0.73598 -0.70333 -0.69717 -0.65537 -0.63628 -0.58317 -0.56625 -0.54896 -0.52114 -0.50647 -0.50558 -0.48183 -0.46450 -0.46017 -0.44716 -0.43611 -0.42224 -0.41289 -0.40618 -0.40087 -0.39371 -0.36603 -0.36208 -0.34691 -0.34217 -0.33593 -0.32799 -0.31730 -0.28087 -0.27287 -0.26556 -0.26419 -0.24724 -0.24617 -0.23289 -0.18315 -0.12732 -0.12550 -0.05533 -0.05201 -0.04173 -0.01371 0.06544 0.08553 0.08977 0.09839 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13260 0.85893 0.98231 0.90705 0.92686 1.07115 1.35134 0.16816 0.35821 0.42623 1.13260 0.85893 0.98281 0.90699 1.24815 1.03378 1.06701 0.35481 0.33463 0.25721 1.15983 0.83007 0.89437 0.84130 0.95142 0.87276 1.05495 0.10134 0.21910 0.17807 1.15983 0.83006 0.89601 0.83551 0.96930 0.86479 1.04355 0.10764 0.20924 0.17487 1.15950 0.83051 0.90151 0.56015 0.98397 0.98395 1.01564 0.08626 0.27494 0.16944 1.17440 0.81397 0.77228 0.34208 0.84446 0.81319 0.92546 0.01221 0.18046 -0.09589 1.17437 0.81392 0.76950 0.35211 0.91585 0.84711 0.82401 -0.18847 0.19353 -0.06789 1.17433 0.81399 0.75366 0.57704 0.91933 0.75827 0.95163 0.10889 0.19085 0.19092 1.17441 0.81400 0.76081 0.55616 0.93533 0.74491 0.92769 0.06210 0.20623 0.17124 1.17438 0.81405 0.75753 0.55648 0.96782 0.75528 0.89766 0.16797 0.19613 0.08015 1.17437 0.81413 0.75672 0.51602 0.92621 0.77590 0.92464 -0.03492 0.22688 0.07763 1.17440 0.81402 0.77265 0.33438 0.83478 0.85015 0.90008 0.02509 0.11647 0.00388 1.17436 0.81408 0.75644 0.52619 0.92922 0.81635 0.87931 0.03686 0.20476 0.17029 1.17440 0.81403 0.75951 0.54005 0.93636 0.80182 0.87537 0.06237 0.19628 0.18051 1.17439 0.81412 0.75733 0.51425 0.92578 0.81415 0.88124 0.00590 0.17604 0.13547 1.17438 0.81415 0.75726 0.50774 0.92409 0.81866 0.88120 -0.00831 0.19857 0.13135 1.17441 0.81412 0.76033 0.52164 0.94950 0.79939 0.86239 0.15315 0.14707 0.05315 0.49836 0.18357 0.51079 0.22527 0.50606 0.20737 0.51529 0.24030 0.51171 0.21517 0.51247 0.22611 0.51762 0.24601 0.51766 0.24397 0.51781 0.24393 -3.6313 0.7899 -3.7753 5.2975 -89.0897 -96.4115 -99.6375 5.4934 -15.9830 -4.9793 5.9565 -1.3652 -4.5913 5.4934 -15.9830 -4.9793 -153.1810 -46.8249 -95.9441 12.7729 -13.2117 -90.6792 -29.2079 -4.1763 -14.7391 12.6661 -6297.6766 -357.7985 -1130.7274 -209.8725 -597.2580 -338.9840 137.4261 -428.0056 118.0859 -1157.0785 -1362.8085 -213.6710 -55.6612 -109.2589 -70.8440 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 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,11,13,14,9,10,8,12,6,7,4,3,5,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6s7;s6;s7;s9s10;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279421 0.000000 6.134109 5.171706 0.000000 6.365277 4.951717 1.307668 0.000000 1.291169 1.289215 5.017799 5.130166 0.000000 4.805985 4.191734 1.436943 2.302101 3.785423 0.000000 2.383967 2.385914 3.775805 4.171837 1.490303 2.422477 0.000000 3.644983 2.772289 2.529074 2.772863 2.489716 1.420330 1.403894 0.000000 5.012861 5.024166 2.415233 3.574891 4.282710 1.419675 2.792425 2.459734 0.000000 2.770002 3.655325 4.275260 5.012466 2.497834 2.842150 1.415877 2.476255 2.446936 0.000000 4.178913 4.810468 3.728299 4.757484 3.784061 2.457722 2.425482 2.845790 1.411822 1.409688 0.000000 7.781743 6.257690 2.310523 1.430744 6.533323 3.610994 5.602247 4.203564 4.725751 6.401301 6.018046 0.000000 8.803610 7.484191 2.799758 2.532494 7.606725 4.236412 6.505097 5.159896 5.030638 7.073987 6.423718 1.425039 0.000000 8.320955 6.503185 3.575010 2.402948 7.033803 4.704162 6.353273 4.964063 5.954338 7.346682 7.160391 1.420495 2.466610 0.000000 10.138246 8.698471 4.202141 3.789883 8.916928 5.637465 7.872035 6.506056 6.423452 8.477379 7.822195 2.444454 1.406246 2.829463 0.000000 9.729482 7.879839 4.758653 3.712970 8.441429 6.001874 7.753607 6.358971 7.172773 8.711037 8.440794 2.451634 2.842348 1.410286 2.456487 0.000000 10.557149 8.876086 5.008447 4.251653 9.289170 6.391795 8.422184 7.020434 7.373219 9.211212 8.730572 2.824821 2.452720 2.444686 1.419797 1.414774 0.000000 3.994160 2.456035 2.800453 2.505404 2.713267 2.188269 2.182273 1.092974 3.453215 3.466587 3.938757 3.858328 5.035223 4.330613 6.280817 5.740566 6.580537 0.000000 6.089139 6.089402 2.574183 3.871351 5.376967 2.162772 3.886668 3.438031 1.094603 3.447254 2.191767 4.767214 4.751984 6.114780 6.083021 7.199291 7.186679 4.340493 0.000000 2.418368 3.969332 5.368136 6.079524 2.688743 3.934517 2.173056 3.451468 3.451080 1.092894 2.196713 7.479164 8.166856 8.386724 9.570265 9.763373 10.294288 4.349620 4.373034 0.000000 4.838646 5.780698 4.590769 5.715773 4.666365 3.447927 3.421879 3.940073 2.175796 2.171587 1.094289 6.901242 7.152695 8.111081 8.526151 9.346801 9.530899 5.033043 2.529505 2.535959 0.000000 8.643367 7.586132 2.510166 2.781516 7.521884 3.882730 6.277762 5.032301 4.396489 6.636099 5.808294 2.175907 1.094166 3.449017 2.189183 3.936241 3.455001 5.142445 3.932188 7.717903 6.421725 0.000000 7.748647 5.773282 3.863631 2.563097 6.458984 4.726874 5.988958 4.663823 6.087945 7.128822 7.155507 2.165943 3.446235 1.094904 3.923914 2.193206 3.448798 3.843326 6.433945 8.112694 8.173915 4.333130 0.000000 10.964515 9.642858 4.890927 4.694657 9.775776 6.318022 8.646303 7.319536 6.923471 9.123839 8.335283 3.440044 2.171070 3.925063 1.095636 3.446058 2.180998 7.199998 6.424820 10.212199 8.935329 2.527528 5.019550 0.000000 10.278831 8.294895 5.716669 4.577989 8.988346 6.879539 8.446203 7.078804 8.115534 9.497338 9.335422 3.444531 3.937311 2.175408 3.449423 1.094968 2.180943 6.343030 8.211716 10.522429 10.279187 5.031203 2.533152 4.350627 0.000000 11.640628 9.923345 6.085291 5.347003 10.368741 7.478805 9.516898 8.114699 8.430138 10.302969 9.798928 3.920478 3.441944 3.437648 2.183020 2.179939 1.095663 7.657141 8.193742 11.387216 10.576843 4.359874 4.359018 2.507907 2.512492 0.000000 1.1613363 0.1926864 0.1652662 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6210 LenP2D= 20660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.95D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.903108418588 -775.863086780237 0.040021638352 -776.197107443838 -0.334020663602 -776.219778673182 -0.022671229344 -776.234160707722 -0.014382034540 -776.240341111296 -0.006180403574 -776.244805848049 -0.004464736753 -776.245311940635 -0.000506092586 -776.245330822988 -0.000018882353 -776.245336382890 -0.000005559902 -776.245342127575 -0.000005744685 -776.245342000677 0.000000126898 -776.245342244748 -0.000000244071 -776.245342234545 0.000000010202 -776.245342275400 -0.000000040855 -776.245342277155 -0.000000001754 -776.245342277218 -0.000000000063 -776.245342277229 -0.000000000011 -776.245342277241 -0.000000000012 -776.245342277 19 7.735343726232e+02 -3.882953532604e+03 1.296935868791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42866087e+00 3.10782201e-01 -1.48531852e+00 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.095304796 0.011023795 -0.003516389 -0.053051933 -0.029080215 0.075182828 0.018610639 0.025691805 -0.043643881 -0.018800806 -0.027613281 0.044211921 -0.034117887 0.014764231 -0.057909507 -0.012853171 -0.000060626 -0.003603509 -0.008434865 0.001929512 -0.009669997 -0.003371606 -0.005273669 0.013984233 -0.005128415 0.002009168 -0.005759799 0.015778481 0.000522558 0.003518874 0.004930913 0.002754869 -0.008883214 0.015782984 0.001114237 0.001922914 0.004814101 0.006277357 -0.008742223 0.004416527 -0.002326997 0.004684663 -0.002478042 0.005394009 -0.008356865 -0.005206175 -0.006733235 0.008425325 -0.012059304 -0.002175322 0.001080090 0.000446826 0.001141464 -0.003212944 -0.002479591 -0.000342224 0.001399752 -0.001662305 -0.000323110 0.001137961 0.001232515 0.000540948 -0.001453401 0.003105142 0.000800039 -0.000603098 0.003323812 0.000503123 0.000079377 -0.002241886 0.001795129 -0.002812068 -0.001819968 -0.001962947 0.002505249 -0.004040784 -0.000370619 0.000033707 0.095304796 0.020000019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.263189226009 -776.263219873231 -0.000030647222 -776.263219830474 0.000000042757 -776.263220019872 -0.000000189398 -776.263220192612 -0.000000172740 -776.263220285532 -0.000000092919 -776.263220287824 -0.000000002292 -776.263220288267 -0.000000000443 -776.263220288339 -0.000000000072 -776.263220288336 0.000000000003 -776.263220288 10 7.726569820138e+02 -3.866495620062e+03 1.289360606131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.76082 0.56442 0.92837 0.75940 0.90805 0.06364 0.20350 0.16968 1.17440 0.81406 0.75844 0.56476 0.96609 0.76406 0.87777 0.16376 0.18648 0.09099 1.17440 0.81416 0.75669 0.52787 0.91781 0.78715 0.90567 -0.02483 0.21755 0.08997 1.17441 0.81405 0.77255 0.34362 0.83881 0.82258 0.91604 0.01542 0.16639 -0.04159 1.17439 0.81409 0.75696 0.53821 0.92451 0.77633 0.90737 0.02762 0.21173 0.16044 1.17443 0.81404 0.75956 0.55073 0.92903 0.76464 0.90506 0.06026 0.20792 0.16662 1.17442 0.81414 0.75680 0.52885 0.91842 0.77972 0.90510 0.00655 0.20538 0.10861 1.17441 0.81418 0.75707 0.52037 0.91573 0.78578 0.90505 0.00412 0.22235 0.10196 1.17445 0.81415 0.76050 0.53622 0.94280 0.76441 0.88270 0.15021 0.19186 0.01227 0.49955 0.17452 0.51048 0.22789 0.50605 0.20422 0.51350 0.24252 0.50976 0.21472 0.51114 0.23063 0.51476 0.25227 0.51480 0.24830 0.51491 0.24985 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 O O N N N C C C C C C C C C C C C H H H H H H H H H -0.204898 -0.197941 -0.118435 -0.107587 0.022382 0.206020 0.397615 -0.408878 -0.346326 -0.360799 -0.166458 0.177709 -0.291653 -0.332297 -0.197994 -0.201026 -0.229573 0.325934 0.261630 0.289723 0.243977 0.275522 0.258233 0.232975 0.236897 0.235249 0.00000 -1.56875120e+00 4.86225197e-01 -1.53631834e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9874 1.2359 -3.9049 5.7162 -89.4195 -97.8425 -98.8214 8.0952 -16.6774 -3.9267 5.9417 -2.4814 -3.4603 8.0952 -16.6774 -3.9267 -161.1394 -38.1111 -89.6823 19.0400 -5.7601 -90.8861 -36.9365 1.9297 -19.3571 12.1141 -6260.9405 -369.2980 -1118.3027 -120.0268 -588.0459 -317.8534 170.1482 -398.6163 155.8095 -1181.0001 -1336.8280 -222.2415 -16.0118 -113.1979 -43.3579 0 -776.2632203 5.224E-9 5.405E-5 4.4174757,-1.8448533,-2.5726224,6.0186054,-12.399248,-2.9194211 C01 [X(C12H9N3O2)] -1.5687512 0.4862252 -1.5363183 @ 0.000147684 0.000050458 -0.000061838 -0.000136390 -0.000046048 0.000063243 -0.000109308 0.000018167 0.000052720 0.000081246 0.000080679 0.000007654 0.000032207 -0.000024470 0.000072437 0.000116339 0.000005047 -0.000078301 -0.000114968 0.000087566 -0.000211126 0.000059312 -0.000033931 0.000083360 -0.000014850 -0.000040768 -0.000001525 0.000036822 -0.000050108 0.000114911 -0.000051936 0.000030589 0.000004772 -0.000094696 -0.000080149 0.000009447 0.000021530 0.000010594 -0.000015515 0.000016304 -0.000008015 -0.000042613 -0.000018139 -0.000007358 0.000005119 0.000005795 0.000016398 0.000010528 0.000008260 0.000007308 -0.000012187 -0.000006282 -0.000003085 0.000002245 -0.000009829 0.000005914 0.000000097 0.000004657 0.000005903 -0.000013647 0.000007339 -0.000008696 0.000002539 0.000000996 -0.000005692 0.000001658 0.000010457 0.000002951 0.000005006 0.000005729 0.000002384 -0.000000836 0.000002868 -0.000004931 -0.000002534 -0.000001144 -0.000010705 0.000004386 218.14729999999992 AuxInfo=1/0/N:17,15,16,11,13,14,9,10,8,12,6,7,4,3,5,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6s7;s6;s7;s9s10;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000259274 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,15,16,11,13,14,9,10,8,12,6,7,4,3,5,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6s7;s6;s7;s9s10;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7884.inp" -scrdir="/scratch/" chk=000259274-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 000259274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000057 0.020597 0.006185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.516779e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.2148326480 188 444 188 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,11,13,14,9,10,8,12,6,7,4,3,5,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6s7;s6;s7;s9s10;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279420 0.000000 6.134109 5.171706 0.000000 6.365278 4.951717 1.307668 0.000000 1.291169 1.289215 5.017799 5.130167 0.000000 4.805985 4.191734 1.436943 2.302102 3.785423 0.000000 2.383967 2.385914 3.775805 4.171837 1.490303 2.422476 0.000000 3.644984 2.772289 2.529074 2.772863 2.489717 1.420329 1.403894 0.000000 5.012862 5.024166 2.415233 3.574891 4.282711 1.419674 2.792426 2.459734 0.000000 2.770002 3.655324 4.275260 5.012467 2.497834 2.842150 1.415877 2.476256 2.446937 0.000000 4.178914 4.810468 3.728299 4.757484 3.784062 2.457722 2.425482 2.845790 1.411822 1.409688 0.000000 7.781743 6.257690 2.310523 1.430743 6.533323 3.610994 5.602246 4.203563 4.725750 6.401301 6.018046 0.000000 8.803610 7.484190 2.799757 2.532493 7.606725 4.236412 6.505096 5.159895 5.030638 7.073987 6.423718 1.425039 0.000000 8.320955 6.503185 3.575010 2.402948 7.033803 4.704163 6.353273 4.964062 5.954338 7.346682 7.160391 1.420495 2.466609 0.000000 10.138246 8.698471 4.202142 3.789883 8.916928 5.637465 7.872034 6.506055 6.423452 8.477380 7.822195 2.444454 1.406246 2.829463 0.000000 9.729482 7.879839 4.758653 3.712969 8.441429 6.001874 7.753606 6.358970 7.172772 8.711037 8.440793 2.451633 2.842348 1.410285 2.456487 0.000000 10.557149 8.876086 5.008448 4.251653 9.289171 6.391796 8.422184 7.020434 7.373219 9.211213 8.730572 2.824821 2.452720 2.444686 1.419796 1.414774 0.000000 3.994160 2.456036 2.800453 2.505404 2.713267 2.188269 2.182272 1.092974 3.453215 3.466587 3.938757 3.858328 5.035223 4.330613 6.280817 5.740565 6.580538 0.000000 6.089140 6.089401 2.574183 3.871351 5.376968 2.162772 3.886668 3.438030 1.094603 3.447254 2.191767 4.767213 4.751983 6.114779 6.083021 7.199290 7.186679 4.340493 0.000000 2.418368 3.969332 5.368135 6.079525 2.688743 3.934517 2.173057 3.451468 3.451081 1.092894 2.196713 7.479164 8.166855 8.386723 9.570265 9.763373 10.294288 4.349619 4.373034 0.000000 4.838646 5.780697 4.590768 5.715773 4.666365 3.447926 3.421879 3.940072 2.175796 2.171587 1.094288 6.901242 7.152695 8.111080 8.526150 9.346800 9.530898 5.033042 2.529505 2.535959 0.000000 8.643367 7.586131 2.510166 2.781516 7.521884 3.882730 6.277762 5.032300 4.396488 6.636099 5.808293 2.175907 1.094166 3.449017 2.189183 3.936240 3.455001 5.142445 3.932188 7.717903 6.421724 0.000000 7.748646 5.773282 3.863631 2.563096 6.458984 4.726874 5.988957 4.663822 6.087944 7.128821 7.155506 2.165942 3.446235 1.094904 3.923914 2.193206 3.448799 3.843326 6.433945 8.112693 8.173915 4.333129 0.000000 10.964515 9.642858 4.890928 4.694657 9.775777 6.318022 8.646302 7.319535 6.923471 9.123839 8.335282 3.440045 2.171070 3.925063 1.095637 3.446059 2.180998 7.199998 6.424819 10.212198 8.935328 2.527528 5.019551 0.000000 10.278831 8.294895 5.716669 4.577989 8.988346 6.879539 8.446203 7.078804 8.115534 9.497338 9.335422 3.444531 3.937311 2.175408 3.449423 1.094969 2.180943 6.343030 8.211716 10.522429 10.279187 5.031203 2.533152 4.350628 0.000000 11.640628 9.923345 6.085291 5.347003 10.368741 7.478805 9.516897 8.114698 8.430138 10.302970 9.798928 3.920478 3.441944 3.437648 2.183020 2.179940 1.095663 7.657141 8.193742 11.387216 10.576842 4.359874 4.359019 2.507907 2.512493 0.000000 C12H9N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,11,13,14,9,10,8,12,6,7,4,3,5,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6s7;s6;s7;s9s10;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1613364 0.1926864 0.1652662 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6210 LenP2D= 20660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.95D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.906100982800 -775.770741960202 0.135359022597 -776.191227773510 -0.420485813308 -776.208547397968 -0.017319624458 -776.244332939492 -0.035785541524 -776.252631540633 -0.008298601140 -776.260300121035 -0.007668580402 -776.262975779554 -0.002675658518 -776.263112766902 -0.000136987348 -776.263137983362 -0.000025216460 -776.263207566885 -0.000069583524 -776.263206940662 0.000000626223 -776.263207780500 -0.000000839838 -776.263207724918 0.000000055582 -776.263207833248 -0.000000108329 -776.263207844411 -0.000000011164 -776.263207845105 -0.000000000693 -776.263207845169 -0.000000000065 -776.263207845162 0.000000000007 -776.263207845 19 7.726571418169e+02 -3.866496154438e+03 1.289360972128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207724. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.40D-15 1.23D-09 XBig12= 1.36D+03 3.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.40D-15 1.23D-09 XBig12= 7.96D+02 8.92D+00. 78 vectors produced by pass 2 Test12= 9.40D-15 1.23D-09 XBig12= 1.76D+00 1.82D-01. 78 vectors produced by pass 3 Test12= 9.40D-15 1.23D-09 XBig12= 1.46D-03 4.54D-03. 69 vectors produced by pass 4 Test12= 9.40D-15 1.23D-09 XBig12= 2.98D-07 5.70D-05. 19 vectors produced by pass 5 Test12= 9.40D-15 1.23D-09 XBig12= 2.82D-11 8.05D-07. 2 vectors produced by pass 6 Test12= 9.40D-15 1.23D-09 XBig12= 8.52D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 402 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.429 -24.756 177.267 0.086 0.077 58.535 708.896 -106.875 426.415 0.426 0.088 86.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1241.800S 2018-02-21T06:38:49.000+01:00 -18.80443 -18.80428 -14.21466 -14.05743 -14.05651 -9.98414 -9.96638 -9.95297 -9.94661 -9.94271 -9.94258 -9.94239 -9.93037 -9.92760 -9.92722 -9.92654 -9.92517 -1.11384 -0.96047 -0.95854 -0.82793 -0.80047 -0.76000 -0.73458 -0.70015 -0.69454 -0.65501 -0.63766 -0.58266 -0.56675 -0.54726 -0.52364 -0.50211 -0.48027 -0.47229 -0.46250 -0.45946 -0.44633 -0.43192 -0.42049 -0.41380 -0.40185 -0.39972 -0.39388 -0.36790 -0.35996 -0.34855 -0.34286 -0.33123 -0.32749 -0.31788 -0.27613 -0.27214 -0.26526 -0.26047 -0.24726 -0.24213 -0.22928 -0.19759 -0.14189 -0.13662 -0.06085 -0.05644 -0.04665 -0.02172 0.05043 0.07812 0.08780 0.09073 0.10393 0.11615 0.11810 0.12195 0.12884 0.13481 0.14049 0.14873 0.15189 0.15912 0.17020 0.19347 0.20089 0.21199 0.21563 0.22471 0.24186 0.24716 0.25823 0.26084 0.26908 0.27252 0.28458 0.30442 0.30473 0.30676 0.31220 0.31759 0.32546 0.32628 0.33215 0.33779 0.34803 0.35765 0.36382 0.36912 0.37237 0.37248 0.37563 0.38152 0.39493 0.39521 0.40103 0.40982 0.41998 0.43390 0.44620 0.45024 0.46442 0.46746 0.47790 0.49971 0.50749 0.53325 0.54794 0.55115 0.57188 0.58948 0.59593 0.59793 0.60122 0.60977 0.61126 0.62394 0.63504 0.65149 0.66875 0.67822 0.68232 0.69166 0.70520 0.73093 0.77572 0.80383 0.82914 0.87838 0.89035 0.90955 0.91051 0.93184 0.94168 0.95941 0.97755 0.98780 1.01957 1.03669 1.05641 1.08344 1.11328 1.13976 1.15172 1.23330 1.23842 1.27195 1.29746 1.35856 1.43736 1.46588 1.47680 1.53226 1.54643 1.73878 22.23389 22.25986 22.51735 22.52738 22.53423 22.54178 22.61280 22.61452 22.64882 22.65734 22.73917 22.74794 31.33698 31.46382 31.57896 41.44462 41.54846 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 O O N N N C C C C C C C C C C C C H H H H H H H H H -0.204905 -0.197945 -0.118475 -0.107648 0.022356 0.206091 0.397714 -0.408877 -0.346325 -0.360852 -0.166472 0.177810 -0.291658 -0.332277 -0.197993 -0.201051 -0.229619 0.325917 0.261623 0.289731 0.243985 0.275511 0.258219 0.232960 0.236903 0.235276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.204905 -0.197945 -0.118475 -0.107648 0.022356 0.206091 0.397714 -0.082960 -0.084702 -0.071122 0.077513 0.177810 -0.016147 -0.074059 0.034967 0.035853 0.005657 0.00000 1.67922637e+00 1.49597377e+00 -2.96641873e-03 3.45429180e+02 -2.47563719e+01 1.77266604e+02 8.57969109e-02 7.69488439e-02 5.85346766e+01 -6.5358 -0.0006 -0.0005 0.0001 2.2048 5.3369 21.7962 42.9781 58.8290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7469 42.9678 58.8196 67.2155 121.0376 156.9089 162.6701 239.1171 253.4811 299.6639 314.2555 374.5720 405.9134 428.7139 475.1923 491.6066 532.5811 544.0037 554.9434 609.1522 643.0449 676.7821 681.2552 692.5911 708.5464 766.8470 785.0436 822.1523 852.7117 853.9537 934.5181 946.7641 952.5482 964.4528 985.3321 986.2544 990.5590 1002.5878 1005.1259 1014.6112 1059.6826 1076.8877 1080.4263 1143.9297 1162.4180 1172.5932 1174.1283 1210.7722 1225.6254 1274.9669 1306.4977 1365.0453 1376.1072 1389.1610 1395.6833 1436.8117 1446.1342 1457.7480 1467.6430 1577.3427 1581.9182 1602.2805 1607.4562 3132.5609 3144.0069 3152.6160 3156.3117 3168.2776 3171.8995 3174.8594 3184.8834 3189.3489 4.2562 10.6229 6.9136 6.1224 5.9777 6.6386 5.6420 8.2405 6.2799 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