Gaussian 09 GINC-KIMIK2068 CBGUSER 000180931 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17599999999987 0 1 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,7,10,6,19,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:33ON2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s1;;s6;s6;s1;s7s8;s7s9;s10;s10;s13;s14;s2s7;s15s16;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-406.inp" -scrdir="/scratch/" chk=000180931.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000180931 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 6 10 3 17 19 19 30 31 19 32 33 8 9 11 12 17 11 20 12 21 13 14 22 23 15 24 16 25 18 26 18 27 28 29 1.393 1.3973 1.3793 1.3073 1.3328 1.4265 1.0148 1.0202 1.4189 1.0186 1.0125 1.405 1.3985 1.4098 1.4057 1.4751 1.3915 1.0881 1.3961 1.0878 1.3988 1.403 1.0909 1.0927 1.3979 1.0874 1.3951 1.0876 1.3988 1.09 1.4011 1.09 1.1022 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 3 2 19 19 30 19 19 32 1 1 8 11 11 12 6 6 11 6 6 12 1 1 13 7 7 8 7 7 9 10 10 15 10 10 16 13 13 18 14 14 18 2 2 7 15 15 16 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 17 19 30 31 31 32 33 33 8 9 9 12 17 17 11 20 20 12 21 21 13 14 14 8 22 22 9 23 23 15 24 24 16 25 25 18 26 26 18 27 27 7 28 28 16 29 29 4 5 5 119.901 115.2893 116.9305 115.2358 113.8938 110.9688 114.8765 117.0975 112.0326 113.4565 123.9429 122.4437 119.6204 118.5878 121.7902 118.3205 119.8643 121.8144 118.261 121.02 120.7127 123.3391 113.7415 122.729 120.6306 119.9567 119.4111 120.7206 119.5643 119.7146 117.9476 121.0036 121.0431 118.028 120.0259 121.945 120.5807 119.4855 119.9333 120.482 119.622 119.8957 119.2527 125.1508 115.5959 120.2312 119.9417 119.8268 116.9579 128.3089 114.6725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 6 6 17 3 3 2 2 30 30 31 31 32 32 33 33 1 1 9 9 1 1 8 8 12 12 17 17 11 11 17 17 11 11 12 12 6 6 20 20 6 6 21 21 1 1 14 14 1 1 13 13 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 27 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 10 10 3 17 17 19 19 19 19 19 19 19 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 8 9 13 14 19 7 28 4 5 3 5 3 5 3 4 3 4 11 20 11 20 12 21 12 21 8 22 8 22 9 23 9 23 2 28 2 28 7 22 7 22 7 23 7 23 15 24 15 24 16 25 16 25 18 26 18 26 18 27 18 27 16 29 16 29 15 29 15 29 152.4057 -32.0594 -37.8385 147.0594 -170.0227 -178.2011 2.1143 -167.1704 15.8368 -135.0606 42.3429 -5.1565 172.2471 -17.8403 165.1093 -152.4071 30.5426 175.5892 -4.0832 -0.0216 -179.6941 -175.4867 3.6097 -0.3413 178.755 -0.6348 179.8185 179.8154 0.2686 0.26 -179.4596 179.795 0.0754 -160.456 19.2581 20.0044 -160.2815 0.5125 -179.9383 -179.8218 -0.2726 0.2165 179.9357 -178.8827 0.8365 -174.84 4.2997 -0.1708 178.9689 175.0439 -4.5755 -0.092 -179.7114 0.1451 179.8835 -178.9943 0.7441 0.3836 -179.8213 179.9953 -0.2096 0.1409 179.9776 -179.5963 0.2404 -0.4136 179.7496 179.7919 -0.045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 52444 LenC2= 8224 LenP2D= 26498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.38D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00469 0.01374 0.01615 0.01695 0.01711 0.01732 0.01805 0.01943 0.01996 0.02034 0.02039 0.02063 0.02073 0.02084 0.02090 0.02099 0.02100 0.02107 0.02107 0.02110 0.02114 0.02124 0.02126 0.02131 0.02140 0.02610 0.02852 0.03162 0.04267 0.14195 0.15504 0.15915 0.15979 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16026 0.16055 0.16111 0.16225 0.21839 0.21982 0.21999 0.22089 0.22972 0.23433 0.23718 0.23892 0.24352 0.24788 0.24943 0.25684 0.26712 0.32023 0.33555 0.34523 0.34719 0.34794 0.34812 0.34845 0.35040 0.35072 0.35089 0.35111 0.35486 0.37063 0.40539 0.41326 0.41608 0.41723 0.42084 0.43204 0.44580 0.44657 0.44772 0.44843 0.45149 0.45441 0.45590 0.45762 0.45865 0.46322 0.46450 0.46930 0.47377 0.50187 0.52946 0.65548 0.69817 RFO step: Lambda=-5.26166302D-08. 1 2 3 0.00093435 0.00000109 0.00000000 0.00000229 0.00000226 0.00000226 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.67902 2.67863 2.67611 2.49417 2.54587 2.61612 1.92004 1.92328 2.60591 1.93445 1.91889 2.66765 2.68009 2.69197 2.69546 2.76814 2.66052 2.06728 2.65609 2.06858 2.67436 2.66944 2.07258 2.06846 2.66986 2.06815 2.66759 2.06761 2.67334 2.07076 2.67434 2.07039 2.08685 2.06946 2.11832 1.98748 1.93159 2.12448 2.02669 2.08388 1.97922 2.14732 2.11491 2.02496 2.14873 2.10609 2.06099 2.08124 2.14092 2.08384 2.07670 2.12264 2.08310 2.09746 2.10251 2.14770 2.02014 2.11242 2.11651 2.08185 2.08482 2.11573 2.06842 2.09897 2.07606 2.10125 2.10580 2.08272 2.07609 2.12438 2.10703 2.08058 2.09553 2.10215 2.08505 2.09599 2.13590 2.09116 2.05613 2.08593 2.09810 2.09914 2.04773 2.16364 2.07182 2.60146 -0.62822 -0.61814 2.60499 -3.12622 -3.13893 0.00223 -3.06921 0.07527 -2.80201 0.33686 0.00898 -3.13534 -0.03745 3.10706 -2.87517 0.26934 3.06573 -0.07210 0.00991 -3.12792 -3.06209 0.06320 -0.01254 3.11275 -0.01026 3.13444 3.13969 0.00120 0.00755 -3.12249 3.14049 0.01045 -3.12692 0.01510 0.02343 -3.11774 0.00168 3.14017 3.13941 -0.00529 0.00363 3.13347 -3.12161 0.00823 -3.06710 0.06057 -0.01122 3.11645 3.07003 -0.06871 0.00818 -3.13055 0.00497 3.13705 -3.12267 0.00942 0.00119 3.14073 3.13985 -0.00380 0.00417 3.14006 -3.12783 0.00806 -0.00729 3.14001 3.13637 0.00048 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 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-0.00020 0.00035 0.00009 -0.00017 0.00028 0.00032 0.00193 0.00190 0.00034 0.00031 -0.00072 -0.00069 0.00138 0.00141 0.00001 0.00002 -0.00005 -0.00004 -0.00002 0.00006 0.00004 0.00013 0.00003 0.00005 0.00004 0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00022 0.00004 -0.00022 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00008 -0.00009 -0.00005 0.00002 0.00003 0.00010 0.00002 0.00003 -0.00005 -0.00004 0.00001 0.00001 -0.00006 -0.00007 0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00011 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00006 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00008 0.00005 -0.00010 -0.00005 -0.00001 0.00002 -0.00007 0.00010 -0.00013 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 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-0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00018 -0.00012 -0.00019 -0.00016 -0.00022 0.00000 -0.00033 -0.00031 0.00011 -0.00015 0.00003 0.00003 -0.00003 0.00000 -0.00004 0.00007 -0.00003 0.00001 -0.00010 0.00009 0.00007 -0.00010 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00011 -0.00006 0.00000 -0.00002 0.00002 0.00005 0.00013 -0.00018 -0.00129 -0.00141 0.00156 0.00148 -0.00011 0.00030 0.00007 0.00021 0.00015 0.00201 0.00206 0.00008 0.00014 -0.00086 -0.00092 0.00145 0.00139 -0.00019 -0.00015 -0.00006 -0.00002 0.00019 0.00022 0.00007 0.00010 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00043 -0.00020 -0.00043 -0.00021 0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00003 -0.00007 0.00004 0.00000 0.00006 0.00006 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 2.67901 2.67864 2.67642 2.49416 2.54582 2.61619 1.92007 1.92327 2.60591 1.93440 1.91890 2.66762 2.68010 2.69193 2.69547 2.76820 2.66057 2.06727 2.65605 2.06858 2.67434 2.66946 2.07258 2.06845 2.66987 2.06813 2.66759 2.06759 2.67332 2.07076 2.67433 2.07039 2.08683 2.06945 2.11831 1.98730 1.93147 2.12429 2.02653 2.08366 1.97922 2.14699 2.11460 2.02507 2.14858 2.10612 2.06103 2.08121 2.14092 2.08380 2.07677 2.12261 2.08311 2.09736 2.10260 2.14777 2.02004 2.11245 2.11651 2.08186 2.08481 2.11570 2.06841 2.09902 2.07603 2.10126 2.10581 2.08270 2.07611 2.12437 2.10705 2.08059 2.09550 2.10215 2.08505 2.09598 2.13585 2.09127 2.05606 2.08594 2.09808 2.09915 2.04777 2.16377 2.07164 2.60017 -0.62963 -0.61658 2.60647 -3.12632 -3.13862 0.00231 -3.06899 0.07542 -2.80000 0.33892 0.00907 -3.13520 -0.03831 3.10614 -2.87373 0.27073 3.06555 -0.07225 0.00985 -3.12794 -3.06190 0.06342 -0.01247 3.11285 -0.01022 3.13447 3.13973 0.00122 0.00752 -3.12252 3.14046 0.01042 -3.12735 0.01490 0.02300 -3.11795 0.00169 3.14018 3.13938 -0.00531 0.00361 3.13345 -3.12167 0.00818 -3.06713 0.06050 -0.01118 3.11645 3.07009 -0.06865 0.00817 -3.13057 0.00492 3.13703 -3.12267 0.00943 0.00117 3.14073 3.13983 -0.00380 0.00418 3.14007 -3.12784 0.00805 -0.00727 3.14003 3.13636 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.003284 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452765e-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 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 6 10 3 17 19 19 30 31 19 32 33 8 9 11 12 17 11 20 12 21 13 14 22 23 15 24 16 25 18 26 18 27 28 29 1.4177 1.4175 1.4161 1.3199 1.3472 1.3844 1.016 1.0178 1.379 1.0237 1.0154 1.4117 1.4182 1.4245 1.4264 1.4648 1.4079 1.094 1.4055 1.0946 1.4152 1.4126 1.0968 1.0946 1.4128 1.0944 1.4116 1.0941 1.4147 1.0958 1.4152 1.0956 1.1043 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 3 2 19 19 30 19 19 32 1 1 8 11 11 12 6 6 11 6 6 12 1 1 13 7 7 8 7 7 9 10 10 15 10 10 16 13 13 18 14 14 18 2 2 7 15 15 16 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 17 19 30 31 31 32 33 33 8 9 9 12 17 17 11 20 20 12 21 21 13 14 14 8 22 22 9 23 23 15 24 24 16 25 25 18 26 26 18 27 27 7 28 28 16 29 29 4 5 5 121.3707 113.8743 110.6719 121.7235 116.1209 119.3973 113.4011 123.0322 121.1753 116.0217 123.1134 120.6703 118.0863 119.2462 122.6657 119.3955 118.9861 121.6181 119.3529 120.1754 120.4651 123.054 115.7454 121.0328 121.2671 119.2814 119.4513 121.2226 118.5118 120.2623 118.9493 120.3926 120.6532 119.3309 118.9509 121.718 120.7242 119.2084 120.0652 120.4442 119.4645 120.0912 122.3779 119.8147 117.8074 119.5152 120.2123 120.2717 117.326 123.9674 118.7063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 6 6 17 3 3 2 2 30 30 31 31 32 32 33 33 1 1 9 9 1 1 8 8 12 12 17 17 11 11 17 17 11 11 12 12 6 6 20 20 6 6 21 21 1 1 14 14 1 1 13 13 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 10 10 3 17 17 19 19 19 19 19 19 19 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 8 9 13 14 19 7 28 4 5 3 5 3 5 3 4 3 4 11 20 11 20 12 21 12 21 8 22 8 22 9 23 9 23 2 28 2 28 7 22 7 22 7 23 7 23 15 24 15 24 16 25 16 25 18 26 18 26 18 27 18 27 16 29 16 29 15 29 15 149.0527 -35.9941 -35.4166 149.255 -179.1189 -179.8472 0.128 -175.8526 4.3126 -160.5432 19.3006 0.5147 -179.6415 -2.1459 178.0215 -164.7354 15.432 175.6535 -4.131 0.5679 -179.2167 -175.445 3.6211 -0.7185 178.3476 -0.5877 179.5901 179.8908 0.0686 0.4328 -178.9053 179.9368 0.5987 -179.1592 0.8651 1.3424 -178.6333 0.0964 179.9183 179.8751 -0.303 0.208 179.5346 -178.8554 0.4713 -175.7317 3.4706 -0.6429 178.5594 175.8997 -3.9368 0.4689 -179.3676 0.2846 179.7397 -178.9156 0.5395 0.0682 179.9504 179.9001 -0.2177 0.2389 179.9121 -179.2116 0.4616 -0.4178 179.9092 179.7007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 240.17599999999987 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,7,10,6,19,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:33ON2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s1;;s6;s6;s1;s7s8;s7s9;s10;s10;s13;s14;s2s7;s15s16;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423763 0.000000 7.755379 1.379273 0.000000 10.017215 3.599969 2.352687 0.000000 8.711825 2.857675 2.476733 2.395467 0.000000 1.392958 5.037543 6.364006 8.634529 7.394694 0.000000 4.163399 2.402014 3.642868 5.968023 5.085797 2.776455 0.000000 2.339347 4.815446 6.014488 8.358184 7.399786 1.405032 2.433651 0.000000 2.464068 4.269675 5.637787 7.780084 6.389548 1.398510 2.435174 2.457280 0.000000 1.397315 7.134094 8.506028 10.666283 9.116275 2.415241 5.082282 3.593347 2.944566 0.000000 3.621777 3.642826 4.736809 7.087586 6.339971 2.401133 1.409751 1.391510 2.815784 4.779743 0.000000 3.705526 2.883661 4.246746 6.396536 5.130070 2.398692 1.405709 2.813641 1.396066 4.320248 2.433585 0.000000 2.461214 6.988591 8.357928 10.398484 8.617408 2.962645 5.218298 4.136113 3.103387 1.398804 5.124974 4.342720 0.000000 2.345090 8.350824 9.716655 11.868372 10.356395 3.573203 6.276411 4.683128 4.091129 1.402992 5.930897 5.483840 2.459097 0.000000 3.704354 8.130348 9.488081 11.414488 9.488441 4.333445 6.523930 5.530948 4.330620 2.396591 6.511876 5.539014 1.397908 2.813035 0.000000 3.627867 9.313367 10.689988 12.752351 11.073799 4.765586 7.386740 5.944114 5.077158 2.398797 7.154070 6.462159 2.815377 1.395110 2.427533 0.000000 5.636397 1.307282 2.269781 4.621950 4.131066 4.251230 1.475129 3.767162 3.795904 6.541403 2.480638 2.517303 6.590081 7.738668 7.852613 8.826485 0.000000 4.156578 9.216978 10.588504 12.545191 10.680213 5.072153 7.494612 6.299234 5.176293 2.765278 7.403948 6.486682 2.429039 2.427414 1.398758 1.401059 8.878178 0.000000 8.681666 2.311667 1.332772 1.426546 1.418922 7.306843 4.710034 7.104666 6.429905 9.286367 5.893247 5.061130 8.982612 10.509695 9.997290 11.373180 3.469009 11.141710 0.000000 2.524772 5.774831 6.904815 9.253360 8.378640 2.163490 3.430796 1.088121 3.432955 3.835081 2.171799 3.901421 4.522090 4.767456 5.873380 6.059187 4.651152 6.528192 8.036716 0.000000 2.746736 4.947402 6.304364 8.301358 6.745758 2.169556 3.423773 3.441596 1.087763 2.721646 3.903378 2.164121 2.734639 3.712207 3.728859 4.488276 4.678794 4.495376 6.949305 4.326517 0.000000 4.486099 3.947951 4.800614 7.103477 6.646410 3.392797 2.170990 2.148746 3.906637 5.711255 1.090858 3.422708 6.081826 6.826761 7.473242 8.081561 2.683274 8.364395 6.032536 2.500959 4.994220 0.000000 4.610353 2.599230 3.896124 5.817084 4.414669 3.393417 2.164653 3.906291 2.157606 5.024509 3.422395 1.092692 4.888523 6.131878 5.924898 6.975110 2.738815 6.885935 4.488968 4.994105 2.493325 4.323622 0.000000 2.738127 6.203653 7.549014 9.561866 7.742570 2.756065 4.571331 3.771421 2.766031 2.169355 4.561762 3.779128 1.087412 3.441821 2.168961 3.902643 5.860623 3.419369 8.137988 4.275489 2.622284 5.493857 4.318275 0.000000 2.533893 8.657561 9.992489 12.190413 10.848462 3.804866 6.485388 4.747933 4.471678 2.162964 6.022413 5.814144 3.434604 1.087619 3.900348 2.175986 7.938240 3.424554 10.874075 4.705005 4.222456 6.845528 6.521811 4.326286 0.000000 4.604320 8.312049 9.630281 11.430153 9.368712 5.042067 6.939129 6.186765 4.884555 3.388217 7.039792 5.938298 2.154580 3.903013 1.090003 3.414207 8.169423 2.160140 10.015108 6.586216 4.273621 7.987251 6.204162 2.495259 4.990345 0.000000 4.495882 10.283075 11.654007 13.713685 12.068994 5.693337 8.335178 6.834659 6.027620 3.391631 8.072242 7.412094 3.905387 2.153562 3.413624 1.090039 9.777280 2.161838 12.349883 6.880298 5.416671 8.979045 7.908589 4.992651 2.509477 4.311653 0.000000 6.150525 2.140773 2.554879 4.788871 4.783383 4.815850 2.189895 4.045254 4.609500 7.199173 2.663150 3.449316 7.367008 8.359814 8.682492 9.528173 1.102187 9.672818 3.870839 4.748643 5.567158 2.419320 3.789066 6.661051 8.457260 9.050682 10.453651 0.000000 5.243719 10.126073 11.486743 13.368719 11.420696 6.143507 8.502536 7.375757 6.173494 3.853036 8.460877 7.448150 3.412222 3.409758 2.158372 2.159216 9.858222 1.087758 11.968000 7.601909 5.425112 9.425772 7.766854 4.316522 4.323259 2.485584 2.485389 10.685030 0.000000 10.725938 4.339573 3.141030 1.014818 2.601038 9.347306 6.709960 9.066266 8.495698 11.328790 7.801777 7.130746 10.966311 12.568784 11.939708 13.409269 5.382545 13.120822 2.073479 9.946141 8.999738 7.790885 6.544622 10.080594 12.944659 11.876180 14.394421 5.549017 13.913192 0.000000 10.183514 3.822325 2.459080 1.020214 3.291054 8.793962 6.051096 8.383386 8.049009 10.946308 7.055212 6.652953 10.789400 12.130823 11.880351 13.096152 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2.183515 4.590532 3.849529 1.094416 3.451878 2.184146 3.928030 5.920121 3.451106 8.454819 4.277280 2.717377 5.517136 4.408783 0.000000 2.578923 8.812484 10.186510 12.306340 10.632374 3.892300 6.644888 4.876928 4.561761 2.165385 6.171456 5.925863 3.442035 1.094133 3.921293 2.194047 8.091282 3.455023 10.959931 4.838517 4.278488 7.005282 6.624930 4.340377 0.000000 4.651615 8.564470 9.889404 11.698616 9.726420 5.101643 7.016893 6.227442 4.979982 3.427505 7.084667 6.021253 2.169757 3.923221 1.095799 3.439754 8.231486 2.180669 10.353439 6.619294 4.402032 8.022735 6.307918 2.505604 5.016984 0.000000 4.566123 10.478204 11.891179 13.884560 11.964500 5.799243 8.497242 6.963592 6.147625 3.429127 8.217022 7.540220 3.929349 2.171298 3.439692 1.095605 9.929245 2.181263 12.504605 7.011071 5.523190 9.129204 8.035360 5.023597 2.525877 4.348599 0.000000 6.273594 2.100214 2.465193 4.720201 4.586014 4.900129 2.207832 4.095222 4.674598 7.317507 2.689229 3.507546 7.413528 8.548872 8.727421 9.704638 1.104314 9.790394 3.796113 4.793815 5.642431 2.422489 3.843747 6.643327 8.700624 9.033895 10.659145 0.000000 5.328952 10.371698 11.761644 13.614423 11.566953 6.253086 8.644827 7.485714 6.307492 3.915809 8.578868 7.576255 3.448531 3.445796 2.181676 2.182786 9.985082 1.095109 12.238721 7.709126 5.570172 9.540622 7.903448 4.355044 4.363994 2.514727 2.516556 10.795984 0.000000 10.874219 4.369824 3.250676 1.016042 2.626458 9.486771 6.804754 9.257980 8.529220 11.502029 7.997136 7.148697 11.217298 12.691650 12.181961 13.544556 5.506491 13.312695 2.104310 10.182766 8.975869 8.054275 6.470448 10.396339 13.027282 12.157271 14.493028 5.673444 14.104335 0.000000 10.359638 3.857316 2.467230 1.017755 3.276063 8.947195 6.129973 8.479484 8.201884 11.170177 7.125267 6.797392 11.024527 12.381911 12.131067 13.369789 4.697740 13.259364 2.047685 9.298679 8.834129 6.977776 6.355117 10.192955 12.624246 12.209147 14.323570 4.556998 14.138241 1.755947 0.000000 7.667622 2.177441 2.544783 3.262219 1.023667 6.370622 4.154346 6.528419 5.200577 8.114384 5.563625 3.935822 7.812728 9.244980 8.715998 10.013820 3.438606 9.777550 2.017622 7.584002 5.468497 6.065535 3.038922 7.096989 9.647097 8.752899 10.943688 4.269619 10.555603 3.626205 4.057430 0.000000 9.418038 3.614492 3.319460 2.636868 1.015433 8.129650 5.843154 8.258567 6.943208 9.840971 7.228559 5.692215 9.515832 10.930871 10.344870 11.653538 4.934028 11.386147 2.111709 9.300590 7.143406 7.625336 4.770709 8.809816 11.321995 10.321308 12.554964 5.572150 12.109543 2.531545 3.637565 1.776280 0.000000 1.0284831 0.1174323 0.1084225 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 52444 LenC2= 8184 LenP2D= 26301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.35D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.699983235496 -834.768664260548 -0.068681025052 -834.922998640524 -0.154334379977 -834.446260973891 0.476737666633 -834.931481551482 -0.485220577591 -834.985507053189 -0.054025501708 -834.986654923173 -0.001147869984 -834.986732178274 -0.000077255100 -834.986739827613 -0.000007649340 -834.986741767880 -0.000001940266 -834.986801393721 -0.000059625841 -834.986801574089 -0.000000180368 -834.986801507384 0.000000066706 -834.986801628495 -0.000000121112 -834.986801634198 -0.000000005703 -834.986801634354 -0.000000000155 -834.986801634403 -0.000000000050 -834.986801634 17 8.315284631083e+02 -4.409194805967e+03 1.511000357530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.74913874e-01 -1.12327543e+00 -2.75985683e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004115004 0.004165153 0.000789877 -0.006347792 -0.017057190 -0.001688469 0.024898409 0.004389372 0.004383362 -0.016099562 0.002196153 -0.010524641 -0.002091483 0.017012725 0.013332015 -0.003449897 0.013441753 -0.005332423 0.020290891 0.003910150 -0.000917278 0.000791212 0.000399140 -0.000117533 0.001377142 -0.005536127 0.002580465 -0.004273513 0.009925155 0.006310564 0.002984817 0.007203159 -0.000739464 0.000210348 -0.011365311 0.003109500 0.004078574 -0.000536083 -0.003191011 -0.001095471 -0.000714833 -0.000236815 0.002116774 -0.008555624 -0.005882075 -0.010457650 -0.000247607 0.005872467 -0.019089392 0.004158570 -0.001071038 -0.008122776 -0.008003740 -0.000503491 0.010323047 -0.007634785 -0.002168766 -0.003141676 0.001745340 -0.000769301 -0.002283555 -0.002659361 0.001847668 0.003053727 0.002509467 -0.001039466 0.002393013 0.000412171 0.000238732 0.003487542 0.000233761 -0.002289431 0.000792262 0.003547131 0.001588183 0.000673983 -0.002943681 -0.002450105 -0.003434865 -0.000053958 0.001904779 0.007389063 -0.001812542 -0.001258702 -0.003498481 -0.003789327 -0.000557400 0.004892874 -0.010236496 -0.003718886 -0.005134867 0.003957732 0.006029074 -0.007039136 0.007147302 -0.005322671 0.009921439 -0.005207566 0.001792279 0.024898409 0.006792633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.002490714894 -835.002504185034 -0.000013470140 -835.002504115885 0.000000069149 -835.002504246185 -0.000000130299 -835.002504254725 -0.000000008541 -835.002504256158 -0.000000001433 -835.002504256236 -0.000000000078 -835.002504256218 0.000000000018 -835.002504256 8 8.309381072563e+02 -4.389283502816e+03 1.501520697331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799055 -14.020909 -14.014253 -14.007380 -13.984105 -10.004753 -9.967346 -9.964258 -9.914419 -9.910845 -9.910052 -9.909400 -9.908359 -9.906074 -9.905977 -9.905362 -9.904949 -9.903172 -9.903004 -0.979366 -0.917655 -0.856997 -0.807260 -0.783680 -0.771891 -0.734644 -0.691358 -0.680389 -0.676661 -0.658406 -0.590038 -0.561670 -0.559283 -0.549075 -0.531071 -0.515952 -0.501543 -0.490835 -0.481453 -0.448934 -0.441257 -0.430471 -0.416397 -0.409881 -0.399525 -0.395684 -0.387741 -0.378528 -0.374265 -0.370602 -0.350248 -0.347002 -0.333021 -0.321865 -0.319387 -0.311369 -0.304109 -0.288184 -0.281267 -0.276915 -0.232387 -0.230585 -0.227404 -0.225085 -0.198131 -0.174669 -0.161215 -0.066813 -0.043705 -0.034108 -0.030508 0.009627 0.034897 0.044186 0.067474 0.077521 0.092467 0.097767 0.104201 0.114217 0.120061 0.127877 0.131900 0.133677 0.139497 0.150998 0.154876 0.155727 0.159662 0.171882 0.175531 0.193677 0.196261 0.206204 0.218447 0.221111 0.230880 0.242170 0.261050 0.263144 0.276101 0.280840 0.281394 0.286551 0.294488 0.304890 0.310900 0.317668 0.322881 0.334540 0.337090 0.341463 0.343645 0.352257 0.357055 0.366140 0.369363 0.373301 0.378443 0.385223 0.388704 0.394376 0.398096 0.403972 0.409054 0.414507 0.420239 0.421862 0.426954 0.435030 0.436953 0.445413 0.448094 0.454660 0.459329 0.462278 0.472482 0.479874 0.486331 0.498732 0.517724 0.524139 0.532211 0.543758 0.569776 0.586321 0.596642 0.615287 0.619751 0.622296 0.627240 0.633268 0.638550 0.650092 0.655966 0.666230 0.682462 0.696297 0.711272 0.718146 0.757204 0.768425 0.785328 0.806529 0.865786 0.878638 0.896230 0.902423 0.906429 0.919458 0.935424 0.941885 0.953311 0.966991 0.971126 0.983052 0.997752 1.032737 1.039797 1.055377 1.067853 1.087110 1.103183 1.119433 1.139421 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13226 0.85941 0.93931 0.90722 0.99524 1.15936 1.29536 0.20056 0.35015 0.46608 1.15985 0.83022 0.89191 0.79037 0.87668 1.12053 0.87713 0.00706 0.27012 0.31185 1.15987 0.83023 0.89347 0.77911 0.84041 1.05075 0.98936 0.02345 0.24321 0.34449 1.15906 0.83140 0.82146 0.72012 0.94871 0.99333 1.21444 0.18030 0.20338 0.55061 1.15905 0.83142 0.82135 0.71443 1.00762 0.97411 1.17863 0.23013 0.20011 0.50416 1.17446 0.81403 0.77464 0.32222 0.74210 0.95439 0.83097 -0.03233 -0.06668 0.15724 1.17436 0.81399 0.75753 0.41531 0.90930 0.90494 0.79306 -0.11048 -0.27309 0.16780 1.17434 0.81409 0.74867 0.55524 0.92509 0.91520 0.78925 0.06932 0.16635 0.23466 1.17433 0.81408 0.74829 0.52963 0.92423 0.91292 0.79529 0.05516 0.14831 0.25360 1.17447 0.81404 0.77627 0.31598 0.84316 0.79018 0.89273 -0.02256 0.04983 0.01956 1.17439 0.81405 0.75249 0.55506 0.92001 0.91666 0.77078 0.09631 0.11943 0.24563 1.17438 0.81401 0.75162 0.56481 0.91833 0.92284 0.76644 0.08879 0.14517 0.22205 1.17434 0.81413 0.75062 0.52199 0.91370 0.86441 0.85194 0.17684 0.12227 0.17247 1.17436 0.81411 0.75101 0.54843 0.87709 0.88318 0.86459 0.08533 0.17732 0.21072 1.17443 0.81415 0.75638 0.52292 0.87573 0.86320 0.86080 0.00791 0.16058 0.16890 1.17443 0.81417 0.75747 0.51484 0.89598 0.85195 0.85259 0.15043 0.05540 0.12703 1.17438 0.81408 0.76644 0.51609 0.91124 0.89961 0.78297 0.09902 0.20133 0.22773 1.17440 0.81420 0.75339 0.52985 0.88984 0.87079 0.84771 0.11885 0.16001 0.09433 1.17449 0.81457 0.79570 0.14754 0.85325 0.86808 0.79341 0.00336 0.12340 0.17104 0.51186 0.23314 0.51289 0.22420 0.51499 0.25561 0.51336 0.23826 0.51243 0.21950 0.51161 0.23169 0.51567 0.25719 0.51573 0.25560 0.51133 0.25871 0.51559 0.25553 0.49385 0.19749 0.48655 0.17914 0.47430 0.17047 0.49398 0.20243 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 32 33 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.304948 -0.135714 -0.154359 -0.622794 -0.621020 0.328957 0.447271 -0.392219 -0.355848 0.346340 -0.364816 -0.368444 -0.362715 -0.386143 -0.205001 -0.194298 -0.392909 -0.253367 0.255152 0.254996 0.262910 0.229395 0.248379 0.268073 0.256706 0.227144 0.228664 0.229960 0.228879 0.308656 0.334310 0.355223 0.303581 0.00000 1.22486667e+00 -1.47206954e+00 2.33180795e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1133 -3.7416 0.0593 4.8678 -67.3699 -95.9983 -113.4139 -12.4925 -0.8991 -2.2885 24.8908 -3.7376 -21.1532 -12.4925 -0.8991 -2.2885 296.2095 5.0058 0.6541 44.6740 -151.3875 22.7413 -25.2403 1.0751 -3.9435 -27.0710 -7259.6803 -1103.3929 -314.3578 -711.2673 -309.2380 -182.4367 -48.6843 -42.7646 0.0354 -1617.9929 -1948.1692 -252.8833 -21.6736 67.5824 -14.7588 0 -835.0025043 7.939E-9 2.293E-5 18.505705,-2.7787949,-15.7269101,-9.2878749,-0.6684895,-1.7014489 C01 [X(C14H14N4O1)] 1.2248667 -1.4720695 0.0233181 @ 0.000002304 -0.000032669 0.000073941 -0.000085364 -0.000002379 0.000006570 0.000070443 0.000004876 -0.000004010 -0.000011319 -0.000023409 0.000021894 0.000003907 0.000049813 -0.000046270 0.000001250 0.000037373 -0.000046105 -0.000044898 -0.000010011 0.000009688 -0.000028837 -0.000004113 -0.000015974 0.000006443 -0.000000750 0.000016379 0.000010158 0.000003742 -0.000055773 0.000031994 -0.000003281 -0.000002654 0.000009309 0.000002686 -0.000008495 0.000013337 -0.000002605 0.000018488 -0.000012506 0.000023204 0.000010706 -0.000009577 -0.000004111 0.000010032 0.000003342 0.000011812 0.000011853 0.000083024 -0.000022405 -0.000017168 -0.000000679 -0.000003891 0.000005448 -0.000034111 -0.000002725 -0.000001712 0.000007441 -0.000000475 -0.000014591 -0.000008512 0.000005429 -0.000001397 0.000000332 -0.000001877 -0.000015352 0.000000048 0.000001193 -0.000000770 -0.000004232 -0.000003238 0.000003229 0.000001949 0.000008460 -0.000002959 -0.000005421 -0.000007605 0.000012285 -0.000001001 0.000008350 0.000007075 -0.000016319 0.000000206 -0.000020796 -0.000001331 0.000000100 0.000011732 0.000010135 -0.000003677 -0.000011995 -0.000001877 -0.000000630 -0.000010231 0.000023038 -0.000018094 0.000030742 -0.000012472 -0.000009299 0.000026187 240.17599999999987 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,7,10,6,19,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:33ON2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s1;;s6;s6;s1;s7s8;s7s9;s10;s10;s13;s14;s2s7;s15s16;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000180931 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,7,10,6,19,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:33ON2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s1;;s6;s6;s1;s7s8;s7s9;s10;s10;s13;s14;s2s7;s15s16;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1143.inp" -scrdir="/scratch/" chk=000180931-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180931 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000087 0.000025 0.049328 0.015242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.149908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.8221818120 218 512 218 67 67 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 33 33 33 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 0 0 240.17599999999987 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,7,10,6,19,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:33ON2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s1;;s6;s6;s1;s7s8;s7s9;s10;s10;s13;s14;s2s7;s15s16;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.556877 0.000000 7.900525 1.416137 0.000000 10.112917 3.561227 2.333210 0.000000 8.614919 2.625508 2.406776 2.377408 0.000000 1.417674 5.152719 6.487469 8.712746 7.288414 0.000000 4.253884 2.440989 3.685109 5.969587 4.897401 2.840178 0.000000 2.399698 4.905788 6.085882 8.402350 7.335059 1.411661 2.468468 0.000000 2.493589 4.346970 5.753071 7.833896 6.170038 1.418240 2.467500 2.459003 0.000000 1.417471 7.317407 8.706973 10.823282 9.108433 2.472088 5.194224 3.661611 3.022655 0.000000 3.696981 3.712293 4.778269 7.109604 6.265477 2.434329 1.424529 1.407887 2.826174 4.865892 0.000000 3.757024 2.942875 4.352147 6.434816 4.862036 2.437462 1.426376 2.827364 1.405541 4.406078 2.444807 0.000000 2.490047 7.219712 8.595046 10.617909 8.807218 3.016860 5.314937 4.183923 3.193118 1.415211 5.188085 4.430073 0.000000 2.396706 8.529827 9.927914 12.017037 10.249607 3.660493 6.422540 4.795567 4.188700 1.412608 6.059971 5.593197 2.461606 0.000000 3.757513 8.372245 9.743082 11.656201 9.716178 4.406891 6.627862 5.595635 4.435972 2.436088 6.585579 5.636662 1.412830 2.827461 0.000000 3.698178 9.519228 10.930529 12.936760 11.034015 4.868497 7.540408 6.063931 5.196155 2.437574 7.288175 6.586038 2.833753 1.411629 2.444730 0.000000 5.717019 1.319858 2.293563 4.620256 3.944312 4.304552 1.464837 3.794752 3.821811 6.642323 2.492791 2.536879 6.674941 7.874748 7.942102 8.968502 0.000000 4.234216 9.454367 10.852406 12.775208 10.793823 5.175730 7.635176 6.405229 5.303694 2.820701 7.520045 6.610172 2.457573 2.453564 1.414671 1.415197 9.004315 0.000000 8.783857 2.273197 1.347215 1.384392 1.378987 7.393177 4.713437 7.174679 6.469304 9.457164 5.941816 5.076049 9.249179 10.648518 10.287048 11.554863 3.460168 11.394562 0.000000 2.584494 5.870449 6.967681 9.299019 8.361929 2.164776 3.467225 1.093958 3.441162 3.895935 2.189469 3.921049 4.560007 4.879652 5.931191 6.178474 4.680959 6.630645 8.119926 0.000000 2.754328 5.021931 6.436664 8.363519 6.480177 2.184114 3.459624 3.448930 1.094648 2.789802 3.920640 2.175765 2.839364 3.788609 3.855481 4.598104 4.709743 4.630610 6.983017 4.339563 0.000000 4.566480 4.013782 4.813069 7.118353 6.636241 3.426921 2.181852 2.168748 3.922932 5.798015 1.096763 3.440396 6.141028 6.961011 7.541487 8.218616 2.695859 8.478415 6.089850 2.520773 5.017365 0.000000 4.658668 2.630724 4.015538 5.853262 4.023131 3.434280 2.173287 3.921828 2.173548 5.112734 3.432740 1.094581 4.988243 6.237521 6.036165 7.099055 2.752914 7.016125 4.472505 5.015534 2.512180 4.339647 0.000000 2.753616 6.454353 7.789320 9.804325 8.062366 2.784563 4.640095 3.784242 2.837731 2.183515 4.590532 3.849530 1.094416 3.451878 2.184145 3.928030 5.920122 3.451106 8.454819 4.277281 2.717377 5.517136 4.408784 0.000000 2.578922 8.812485 10.186510 12.306340 10.632374 3.892300 6.644889 4.876928 4.561761 2.165386 6.171457 5.925863 3.442035 1.094132 3.921293 2.194046 8.091283 3.455022 10.959932 4.838517 4.278488 7.005282 6.624931 4.340377 0.000000 4.651614 8.564470 9.889404 11.698616 9.726420 5.101643 7.016893 6.227442 4.979981 3.427505 7.084667 6.021253 2.169756 3.923220 1.095798 3.439754 8.231486 2.180669 10.353438 6.619294 4.402031 8.022735 6.307918 2.505604 5.016984 0.000000 4.566123 10.478204 11.891179 13.884561 11.964501 5.799243 8.497243 6.963592 6.147625 3.429128 8.217022 7.540220 3.929349 2.171298 3.439692 1.095606 9.929246 2.181263 12.504606 7.011072 5.523190 9.129204 8.035361 5.023598 2.525877 4.348599 0.000000 6.273595 2.100214 2.465192 4.720201 4.586014 4.900129 2.207831 4.095222 4.674598 7.317507 2.689228 3.507545 7.413528 8.548872 8.727421 9.704638 1.104314 9.790394 3.796113 4.793815 5.642431 2.422489 3.843747 6.643327 8.700624 9.033895 10.659146 0.000000 5.328952 10.371698 11.761644 13.614424 11.566953 6.253086 8.644828 7.485714 6.307492 3.915810 8.578868 7.576256 3.448531 3.445796 2.181676 2.182786 9.985083 1.095110 12.238721 7.709126 5.570172 9.540622 7.903448 4.355043 4.363994 2.514727 2.516557 10.795985 0.000000 10.874219 4.369823 3.250676 1.016041 2.626457 9.486771 6.804753 9.257981 8.529220 11.502028 7.997135 7.148696 11.217297 12.691650 12.181961 13.544556 5.506490 13.312694 2.104309 10.182766 8.975869 8.054274 6.470447 10.396338 13.027282 12.157270 14.493028 5.673444 14.104335 0.000000 10.359639 3.857316 2.467230 1.017756 3.276063 8.947196 6.129973 8.479485 8.201884 11.170177 7.125267 6.797392 11.024528 12.381911 12.131068 13.369790 4.697740 13.259364 2.047686 9.298679 8.834130 6.977776 6.355117 10.192955 12.624247 12.209147 14.323570 4.556998 14.138242 1.755948 0.000000 7.667622 2.177440 2.544783 3.262219 1.023667 6.370621 4.154345 6.528420 5.200576 8.114384 5.563624 3.935822 7.812728 9.244980 8.715997 10.013819 3.438605 9.777550 2.017621 7.584002 5.468497 6.065535 3.038922 7.096989 9.647097 8.752899 10.943688 4.269619 10.555603 3.626205 4.057430 0.000000 9.418038 3.614492 3.319460 2.636868 1.015433 8.129650 5.843154 8.258568 6.943208 9.840971 7.228558 5.692215 9.515832 10.930872 10.344870 11.653538 4.934028 11.386147 2.111709 9.300589 7.143407 7.625335 4.770709 8.809816 11.321996 10.321308 12.554964 5.572150 12.109543 2.531544 3.637565 1.776280 0.000000 C14H14N4O 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 0 0 240.17599999999987 AuxInfo=1/0/N:18,15,16,13,14,11,12,8,9,17,7,10,6,19,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:33ON2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;;s1;;s6;s6;s1;s7s8;s7s9;s10;s10;s13;s14;s2s7;s15s16;s3s4s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0284831 0.1174323 0.1084225 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= 52444 LenC2= 8184 LenP2D= 26301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.35D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.730461691235 -834.828795955046 -0.098334263811 -834.938545525783 -0.109749570737 -834.460231081167 0.478314444617 -834.947157388017 -0.486926306850 -835.001628283267 -0.054470895250 -835.002245497950 -0.000617214683 -835.002283295859 -0.000037797909 -835.002292555690 -0.000009259831 -835.002526651732 -0.000234096042 -835.002525300669 0.000001351063 -835.002527560776 -0.000002260107 -835.002527629593 -0.000000068816 -835.002527713584 -0.000000083991 -835.002527718593 -0.000000005009 -835.002527718905 -0.000000000312 -835.002527718968 -0.000000000064 -835.002527718957 0.000000000012 -835.002527719 18 8.309379854313e+02 -4.389283287807e+03 1.501520592845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185784. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.29D+03 3.12D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.36D+02 2.06D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 7.35D-01 7.33D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.46D-04 1.58D-03. 78 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 6.34D-08 2.22D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.42D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.44D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.019 15.336 184.071 -13.053 2.075 102.070 706.879 72.363 396.066 -34.286 5.094 182.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1834.800S 2017-09-20T03:13:09.000+02:00 -18.79905 -14.02091 -14.01425 -14.00738 -13.98411 -10.00476 -9.96735 -9.96426 -9.91442 -9.91085 -9.91006 -9.90940 -9.90836 -9.90608 -9.90598 -9.90536 -9.90495 -9.90317 -9.90300 -0.97937 -0.91766 -0.85700 -0.80726 -0.78368 -0.77190 -0.73464 -0.69136 -0.68039 -0.67666 -0.65841 -0.59004 -0.56167 -0.55928 -0.54908 -0.53107 -0.51595 -0.50154 -0.49084 -0.48145 -0.44894 -0.44126 -0.43047 -0.41640 -0.40988 -0.39953 -0.39568 -0.38774 -0.37853 -0.37427 -0.37060 -0.35025 -0.34700 -0.33302 -0.32187 -0.31939 -0.31137 -0.30411 -0.28818 -0.28127 -0.27692 -0.23239 -0.23059 -0.22740 -0.22509 -0.19813 -0.17467 -0.16121 -0.06681 -0.04371 -0.03411 -0.03051 0.00963 0.03490 0.04418 0.06747 0.07752 0.09246 0.09777 0.10420 0.11422 0.12006 0.12788 0.13190 0.13368 0.13949 0.15100 0.15488 0.15573 0.15966 0.17188 0.17553 0.19368 0.19626 0.20620 0.21844 0.22111 0.23087 0.24217 0.26105 0.26314 0.27610 0.28083 0.28139 0.28654 0.29448 0.30488 0.31089 0.31766 0.32288 0.33454 0.33709 0.34146 0.34365 0.35225 0.35706 0.36613 0.36936 0.37329 0.37844 0.38521 0.38868 0.39437 0.39809 0.40396 0.40905 0.41450 0.42024 0.42185 0.42695 0.43503 0.43694 0.44541 0.44809 0.45466 0.45932 0.46227 0.47248 0.47987 0.48633 0.49873 0.51772 0.52414 0.53221 0.54376 0.56977 0.58632 0.59664 0.61529 0.61975 0.62230 0.62724 0.63327 0.63855 0.65010 0.65596 0.66622 0.68246 0.69630 0.71127 0.71814 0.75720 0.76842 0.78533 0.80653 0.86579 0.87864 0.89623 0.90242 0.90643 0.91946 0.93543 0.94189 0.95331 0.96699 0.97113 0.98306 0.99775 1.03274 1.03979 1.05537 1.06785 1.08711 1.10318 1.11944 1.13943 1.16849 1.20126 1.22576 1.25175 1.25965 1.28094 1.32062 1.37653 1.40045 1.42710 1.47168 1.48143 1.54773 1.80714 22.27492 22.30784 22.36668 22.51471 22.52038 22.55472 22.57994 22.59509 22.62788 22.66074 22.67559 22.72637 22.76556 22.78311 31.41967 31.47394 31.51475 31.56025 41.57873 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 32 33 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.304941 -0.135717 -0.154344 -0.622787 -0.621004 0.328942 0.447266 -0.392224 -0.355834 0.346318 -0.364802 -0.368440 -0.362735 -0.386139 -0.205004 -0.194287 -0.392900 -0.253367 0.255113 0.254999 0.262906 0.229391 0.248376 0.268079 0.256713 0.227150 0.228661 0.229956 0.228885 0.308656 0.334310 0.355224 0.303582 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 O N N N N C C C C C C C C C C C C C C -0.304941 -0.135717 -0.154344 0.020179 0.037802 0.328942 0.447266 -0.137225 -0.092928 0.346318 -0.135412 -0.120065 -0.094656 -0.129426 0.022146 0.034374 -0.162944 -0.024483 0.255113 0.00000 -1.22280564e+00 -1.47287456e+00 -5.63299028e-02 4.05019019e+02 1.53356237e+01 1.84070687e+02 -1.30529010e+01 2.07524268e+00 1.02069523e+02 -1.8407 -0.0009 -0.0001 0.0007 2.7287 12.7731 25.1503 30.2219 38.0580 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 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|A|A|A|A|A|A 25.0546 30.1811 37.5714 58.6595 66.0423 89.3237 140.3769 183.8785 197.6397 215.7719 219.5696 236.3880 306.3970 343.7485 350.0499 392.7279 407.2333 410.6881 417.3457 435.0965 454.1257 483.4379 515.5541 524.4205 571.8621 594.4372 612.4523 625.8168 635.5025 658.8019 691.8207 715.7435 722.2550 739.0585 766.3244 826.7186 830.9416 836.2234 846.6667 856.4407 905.8910 935.0103 940.2398 965.6987 966.5993 976.8544 985.9131 986.4039 1001.2518 1006.9505 1020.1742 1049.2831 1077.7951 1107.7541 1125.4204 1151.2939 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