Gaussian 09 GINC-KIMIK2028 CBGUSER 000244885 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.2157999999997 0 1 AuxInfo=1/0/N:23,24,19,20,15,16,25,26,21,22,17,18,13,14,11,12,27,28,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:42OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2;s3s11;s4s12;s11;s12;s15;s16;s13;s14;s1s3;s2s4;s17s19;s18s20;s7s17;s8s18;s5s9;s6s10s27;s15;s16;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24807.inp" -scrdir="/scratch/" chk=000244885.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 000244885 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 11 21 12 22 13 21 14 22 27 28 9 25 10 26 27 41 28 42 13 15 14 16 19 20 17 29 18 30 23 25 24 26 23 31 24 32 33 34 35 36 37 38 39 40 28 1.3891 1.4649 1.3891 1.4649 1.3864 1.4678 1.3864 1.4678 1.2076 1.2076 1.375 1.3059 1.375 1.3059 1.4018 1.0358 1.4018 1.0358 1.4282 1.3743 1.4282 1.3743 1.3772 1.3772 1.4228 1.092 1.4228 1.092 1.4007 1.4769 1.4007 1.4769 1.4123 1.0863 1.4123 1.0863 1.0979 1.0979 1.0979 1.0979 1.0903 1.0903 1.1022 1.1022 1.5702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 12 13 14 9 10 7 7 27 8 8 28 1 1 13 2 2 14 3 3 11 4 4 12 11 11 17 12 12 18 15 15 23 16 16 24 13 13 23 14 14 24 1 1 1 3 3 33 2 2 2 4 4 35 17 17 19 18 18 20 7 7 17 8 8 18 5 5 9 6 6 10 1 2 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 22 21 22 25 26 27 41 41 28 42 42 13 15 15 14 16 16 11 19 19 12 20 20 17 29 29 18 30 30 23 25 25 24 26 26 23 31 31 24 32 32 3 33 34 33 34 34 4 35 36 35 36 36 19 37 37 20 38 38 17 39 39 18 40 40 9 28 28 10 27 27 106.0652 106.0652 106.0113 106.0113 118.788 118.7892 118.2369 122.3437 119.4193 118.2368 122.3439 119.4192 109.8391 127.8364 122.3245 109.8391 127.8363 122.3246 110.0023 128.059 121.9387 110.0023 128.059 121.9387 116.098 122.527 121.375 116.098 122.5269 121.375 121.3568 120.5216 118.1216 121.3567 120.5217 118.1216 116.1844 122.2378 121.5778 116.1844 122.2378 121.5778 108.0821 107.9431 107.9423 107.8086 107.8086 116.9682 108.0821 107.9431 107.9423 107.8086 107.8085 116.9682 122.0976 120.066 117.8364 122.0976 120.066 117.8364 119.0221 125.822 115.156 119.0225 125.8218 115.1558 127.5289 121.9985 110.4725 127.5296 121.9984 110.4719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 21 21 11 11 11 22 22 12 12 12 21 21 13 13 13 22 22 14 14 14 25 25 9 9 26 26 10 10 7 7 41 41 8 8 42 42 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 3 3 11 11 4 4 12 12 11 11 29 29 12 12 30 30 15 15 25 25 15 15 23 23 16 16 26 26 16 16 24 24 13 13 31 31 14 14 32 32 5 5 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 27 27 27 27 11 11 21 21 21 12 12 22 22 22 13 13 21 21 21 14 14 22 22 22 9 9 25 25 10 10 26 26 27 27 27 27 28 28 28 28 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 24 28 28 28 28 13 15 3 33 34 14 16 4 35 36 11 19 1 33 34 12 20 2 35 36 27 41 17 39 28 42 18 40 5 28 5 28 6 27 6 27 3 19 3 19 17 29 17 29 4 20 4 20 18 30 18 30 23 31 23 31 24 32 24 32 23 25 23 25 24 26 24 26 19 37 19 37 7 39 7 39 20 38 20 38 8 40 8 40 17 37 17 37 18 38 18 38 6 10 6 10 0.0128 -179.9892 -0.0197 116.3335 -116.3726 0.0128 -179.9892 -0.0197 116.3336 -116.3725 -0.0115 179.9901 0.0192 -116.4214 116.4589 -0.0115 179.9901 0.0192 -116.4215 116.4589 -179.9803 0.0512 179.9959 -0.0054 -179.983 0.0437 179.9977 -0.0054 0.0252 -179.983 179.9946 -0.0136 0.0226 -179.9878 179.9967 -0.0137 -0.0008 179.9976 -179.9989 -0.0004 -179.9971 0.0025 0.0006 -179.9998 -0.0008 179.9976 -179.9989 -0.0005 -179.9972 0.0022 0.0005 179.9999 179.9984 -0.0015 0.0002 -179.9997 179.9984 -0.0015 0.0002 -179.9997 -0.0005 -179.9995 179.9998 0.0009 -0.0004 -179.9993 -179.9998 0.0012 0.0003 -180.0 179.9993 -0.001 -0.0287 179.9724 179.9723 -0.0266 0.0001 -180.0 179.9991 -0.001 -0.0305 179.9723 179.9705 -0.0267 -0.0001 -179.9999 179.9998 0.0001 -0.0001 -179.9999 179.9998 -0.0001 179.9993 0.009 0.007 -179.9833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 11892 LenP2D= 37405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00995 0.00995 0.01007 0.01007 0.01072 0.01072 0.01625 0.01625 0.01652 0.01652 0.01668 0.01668 0.01673 0.01673 0.01739 0.01739 0.01804 0.01804 0.01940 0.01940 0.02006 0.02006 0.02018 0.02018 0.02036 0.02036 0.02136 0.02136 0.02191 0.02191 0.02242 0.02242 0.02937 0.02937 0.07349 0.07349 0.09859 0.09864 0.11519 0.11537 0.11805 0.11805 0.14464 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.20097 0.22000 0.22000 0.22105 0.22420 0.22451 0.23058 0.23509 0.23509 0.23850 0.24594 0.24633 0.24867 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25634 0.25854 0.28277 0.33413 0.33437 0.33508 0.33849 0.33910 0.33911 0.33911 0.33920 0.34571 0.34579 0.34782 0.34798 0.34919 0.34932 0.35241 0.35241 0.35512 0.35527 0.38189 0.38327 0.39900 0.40418 0.40469 0.41911 0.42228 0.42473 0.43895 0.44621 0.44704 0.45187 0.45224 0.45324 0.47369 0.47990 0.48158 0.48227 0.49377 0.50020 0.50778 0.51541 0.65590 0.67027 0.84616 1.01074 RFO step: Lambda=-1.06064493D-05. 1 2 3 0.00238440 0.00000217 0.00000000 0.00000057 0.00000006 0.00000006 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.67709 2.80731 2.67709 2.80731 2.66710 2.81894 2.66710 2.81894 2.39203 2.39203 2.61552 2.49511 2.61552 2.49511 2.60900 1.96049 2.60900 1.96049 2.67785 2.62374 2.67785 2.62374 2.63983 2.63983 2.71170 2.06426 2.71170 2.06426 2.68961 2.76415 2.68961 2.76415 2.68104 2.06446 2.68104 2.06446 2.08525 2.08524 2.08525 2.08524 2.07131 2.07131 2.09584 2.09584 2.91939 1.84834 1.84834 1.84446 1.84446 2.03148 2.03148 2.12598 2.14938 2.00783 2.12598 2.14938 2.00783 1.92263 2.22481 2.13575 1.92263 2.22481 2.13575 1.93107 2.22486 2.12726 1.93107 2.22486 2.12726 2.03881 2.14862 2.09576 2.03881 2.14862 2.09576 2.10277 2.10548 2.07494 2.10277 2.10548 2.07494 2.03652 2.12015 2.12651 2.03652 2.12015 2.12651 1.87828 1.90640 1.90639 1.89973 1.89973 1.97107 1.87828 1.90639 1.90639 1.89973 1.89974 1.97107 2.12526 2.08232 2.07561 2.12526 2.08232 2.07561 2.11342 2.13279 2.03697 2.11342 2.13279 2.03697 2.22920 2.13751 1.91647 2.22920 2.13751 1.91647 0.00021 -3.14143 -0.00033 2.05944 -2.06010 0.00022 -3.14142 -0.00034 2.05942 -2.06012 -0.00020 3.14144 0.00033 -2.06374 2.06439 -0.00021 3.14142 0.00034 -2.06373 2.06441 3.14157 -0.00004 -3.14159 -0.00001 -3.14159 -0.00001 3.14159 -0.00001 0.00005 3.14152 -3.14153 -0.00006 0.00000 3.14156 -3.14158 -0.00002 -0.00001 3.14154 -3.14155 0.00000 -3.14154 0.00004 -0.00001 3.14158 0.00000 3.14156 -3.14156 0.00000 -3.14156 0.00003 -0.00001 3.14158 3.14155 -0.00004 0.00001 -3.14158 3.14156 -0.00003 0.00001 -3.14159 0.00001 -3.14159 -3.14157 0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14157 -0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 3.14147 -0.00010 -0.00001 -3.14157 -0.00026 -0.00048 -0.00026 -0.00048 -0.00056 -0.00012 -0.00056 -0.00012 0.00016 0.00016 -0.00060 -0.00039 -0.00060 -0.00039 -0.00058 0.00017 -0.00058 0.00017 0.00025 -0.00010 0.00025 -0.00010 -0.00005 -0.00005 -0.00020 -0.00001 -0.00020 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00008 -0.00020 -0.00008 -0.00012 -0.00012 -0.00012 -0.00012 -0.00005 -0.00005 -0.00012 -0.00012 -0.00002 -0.00013 -0.00013 -0.00012 -0.00012 -0.00068 -0.00067 -0.00026 0.00011 0.00014 -0.00026 0.00011 0.00014 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00012 -0.00004 0.00015 -0.00012 -0.00004 0.00015 0.00011 0.00010 -0.00021 0.00011 0.00010 -0.00021 -0.00010 -0.00003 0.00012 -0.00010 -0.00003 0.00012 0.00026 -0.00012 -0.00012 -0.00013 -0.00013 0.00025 0.00026 -0.00012 -0.00012 -0.00013 -0.00013 0.00025 0.00008 -0.00008 0.00001 0.00008 -0.00008 0.00001 -0.00039 0.00027 0.00012 -0.00039 0.00027 0.00012 0.00023 -0.00036 0.00013 0.00023 -0.00036 0.00013 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00000 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-0.00043 0.00081 -0.00039 -0.00043 0.00081 0.00046 -0.00060 -0.00060 -0.00083 -0.00083 0.00234 0.00046 -0.00060 -0.00060 -0.00083 -0.00083 0.00234 0.00032 -0.00061 0.00029 0.00032 -0.00061 0.00029 -0.00155 0.00097 0.00058 -0.00155 0.00097 0.00058 0.00104 -0.00187 0.00083 0.00104 -0.00187 0.00083 0.00000 -0.00001 0.00000 -0.00106 0.00106 0.00000 0.00000 -0.00001 -0.00107 0.00106 0.00000 0.00001 0.00000 0.00091 -0.00092 0.00000 0.00000 0.00001 0.00092 -0.00091 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00024 0.00031 -0.00025 0.00029 -0.00005 0.00006 -0.00002 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00047 0.00007 -0.00003 2.67684 2.80602 2.67684 2.80602 2.66614 2.81871 2.66614 2.81871 2.39274 2.39274 2.61446 2.49486 2.61446 2.49486 2.60732 1.96109 2.60732 1.96109 2.67813 2.62363 2.67813 2.62363 2.63983 2.63983 2.71126 2.06421 2.71126 2.06421 2.68972 2.76415 2.68972 2.76415 2.68047 2.06421 2.68047 2.06421 2.08491 2.08490 2.08491 2.08490 2.07115 2.07115 2.09541 2.09541 2.91900 1.84825 1.84825 1.84423 1.84423 2.02899 2.02899 2.12519 2.14987 2.00812 2.12519 2.14987 2.00812 1.92243 2.22477 2.13599 1.92243 2.22477 2.13599 1.93114 2.22474 2.12730 1.93114 2.22474 2.12730 2.03837 2.14826 2.09656 2.03837 2.14826 2.09656 2.10300 2.10608 2.07410 2.10300 2.10608 2.07410 2.03613 2.11973 2.12732 2.03613 2.11973 2.12732 1.87874 1.90579 1.90579 1.89890 1.89890 1.97341 1.87874 1.90579 1.90579 1.89890 1.89890 1.97341 2.12558 2.08171 2.07590 2.12558 2.08171 2.07590 2.11187 2.13376 2.03755 2.11187 2.13376 2.03755 2.23024 2.13564 1.91730 2.23024 2.13564 1.91730 0.00021 -3.14144 -0.00033 2.05838 -2.05903 0.00022 -3.14142 -0.00035 2.05836 -2.05906 -0.00020 3.14145 0.00032 -2.06283 2.06347 -0.00022 3.14142 0.00035 -2.06281 2.06350 3.14156 -0.00003 3.14159 0.00000 -3.14157 -0.00002 -3.14159 0.00000 -0.00018 -3.14136 3.14141 0.00023 -0.00005 -3.14156 3.14158 0.00007 -0.00001 3.14154 -3.14155 0.00000 -3.14154 0.00005 -0.00001 3.14158 0.00000 3.14155 -3.14155 0.00000 -3.14155 0.00004 -0.00001 3.14158 3.14155 -0.00005 0.00001 -3.14158 3.14156 -0.00004 0.00001 -3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 -3.14114 0.00038 0.00006 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000675 0.000171 0.007835 0.002386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.642979e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 11 21 12 22 13 21 14 22 27 28 9 25 10 26 27 41 28 42 13 15 14 16 19 20 17 29 18 30 23 25 24 26 23 31 24 32 33 34 35 36 37 38 39 40 28 1.4167 1.4856 1.4167 1.4856 1.4114 1.4917 1.4114 1.4917 1.2658 1.2658 1.3841 1.3204 1.3841 1.3204 1.3806 1.0374 1.3806 1.0374 1.4171 1.3884 1.4171 1.3884 1.3969 1.3969 1.435 1.0924 1.435 1.0924 1.4233 1.4627 1.4233 1.4627 1.4187 1.0925 1.4187 1.0925 1.1035 1.1035 1.1035 1.1035 1.0961 1.0961 1.1091 1.1091 1.5449 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 12 13 14 9 10 7 7 27 8 8 28 1 1 13 2 2 14 3 3 11 4 4 12 11 11 17 12 12 18 15 15 23 16 16 24 13 13 23 14 14 24 1 1 1 3 3 33 2 2 2 4 4 35 17 17 19 18 18 20 7 7 17 8 8 18 5 5 9 6 6 10 1 2 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 22 21 22 25 26 27 41 41 28 42 42 13 15 15 14 16 16 11 19 19 12 20 20 17 29 29 18 30 30 23 25 25 24 26 26 23 31 31 24 32 32 3 33 34 33 34 34 4 35 36 35 36 36 19 37 37 20 38 38 17 39 39 18 40 40 9 28 28 10 27 27 105.9019 105.9019 105.6798 105.6798 116.3951 116.3949 121.8094 123.1506 115.04 121.8094 123.1506 115.04 110.1586 127.472 122.3694 110.1586 127.472 122.3694 110.6421 127.4748 121.8831 110.6421 127.4748 121.8831 116.8151 123.1066 120.0783 116.8151 123.1066 120.0783 120.4799 120.6349 118.8852 120.4799 120.6349 118.8851 116.6841 121.4759 121.84 116.6841 121.4759 121.84 107.6176 109.2285 109.2282 108.8465 108.8467 112.9338 107.6176 109.2284 109.2283 108.8465 108.8468 112.9338 121.7684 119.3082 118.9234 121.7684 119.3082 118.9234 121.0903 122.1999 116.7098 121.0903 122.1999 116.7098 127.7239 122.4705 109.8056 127.7239 122.4705 109.8056 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 21 21 11 11 11 22 22 12 12 12 21 21 13 13 13 22 22 14 14 14 25 25 9 9 26 26 10 10 7 7 41 41 8 8 42 42 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 3 3 11 11 4 4 12 12 11 11 29 29 12 12 30 30 15 15 25 25 15 15 23 23 16 16 26 26 16 16 24 24 13 13 31 31 14 14 32 32 5 5 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 27 27 27 11 11 21 21 21 12 12 22 22 22 13 13 21 21 21 14 14 22 22 22 9 9 25 25 10 10 26 26 27 27 27 27 28 28 28 28 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 24 28 28 28 13 15 3 33 34 14 16 4 35 36 11 19 1 33 34 12 20 2 35 36 27 41 17 39 28 42 18 40 5 28 5 28 6 27 6 27 3 19 3 19 17 29 17 29 4 20 4 20 18 30 18 30 23 31 23 31 24 32 24 32 23 25 23 25 24 26 24 26 19 37 19 37 7 39 7 39 20 38 20 38 8 40 8 40 17 37 17 37 18 38 18 38 6 10 6 0.0121 -179.9908 -0.0189 117.9971 -118.035 0.0125 -179.9899 -0.0196 117.9962 -118.0359 -0.0115 179.9912 0.0187 -118.2438 118.2809 -0.0121 179.9899 0.0195 -118.2428 118.2819 179.9985 -0.0022 180.0 -0.0003 -179.9997 -0.0003 -180.0003 -0.0003 0.0032 -180.0042 180.0038 -0.0035 0.0 -180.0019 180.0006 -0.0013 -0.0003 179.9971 -179.9976 -0.0002 -179.9971 0.0023 -0.0003 179.9991 -0.0003 179.9978 -179.998 0.0001 -179.9979 0.0019 -0.0006 179.9992 179.9975 -0.0024 0.0006 -179.9993 179.9982 -0.0018 0.0004 -179.9996 0.0005 -180.0 -179.9989 0.0006 0.0006 -179.9994 -179.9992 0.0008 -0.0001 -179.9999 -179.9997 0.0005 -0.0007 -180.0004 -180.0011 -0.0008 0.0 -180.0001 180.0 -0.0001 -0.0006 -180.0006 -180.0006 -0.0006 -0.0004 179.9994 179.9995 -0.0008 -0.0005 179.9996 179.9995 -0.0004 -180.0072 -0.0055 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 368.2157999999997 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6.063341 7.312019 8.478306 8.756526 10.219115 6.058779 7.141065 3.582454 4.675775 0.000000 8.891824 7.397110 10.142413 8.776342 2.467513 1.265809 3.721719 2.415829 2.395442 1.380625 7.959974 6.536476 8.801864 7.479171 6.571554 5.154354 6.063343 4.838010 8.478308 7.312018 10.219116 8.756526 7.141068 6.058777 4.675777 3.582453 1.544877 0.000000 2.854607 13.431235 4.511266 14.639202 4.354845 6.594794 2.568815 8.237336 3.900448 6.869925 2.185809 12.492959 3.462382 13.273575 1.092361 11.105157 2.196270 10.493423 3.990498 12.813597 4.241849 14.760720 3.468520 11.420947 2.745731 9.051126 4.542540 6.042935 0.000000 13.431235 2.854607 14.639204 4.511266 6.594793 4.354846 8.237336 2.568814 6.869925 3.900448 12.492960 2.185809 13.273577 3.462382 11.105158 1.092361 10.493425 2.196270 12.813601 3.990498 14.760721 4.241849 11.420951 3.468520 9.051128 2.745731 6.042935 4.542540 10.579075 0.000000 4.499532 16.322285 2.832321 18.020867 8.694194 9.218614 5.866594 11.753785 6.981612 10.572716 3.454542 15.717310 2.176831 16.779547 3.990669 14.377351 3.478991 14.175614 1.092465 16.644361 4.226970 17.779787 2.200376 15.353921 4.684741 12.869770 8.250300 9.338103 5.082942 13.571898 0.000000 16.322280 4.499532 18.020864 2.832321 9.218611 8.694193 11.753783 5.866593 10.572714 6.981610 15.717306 3.454542 16.779544 2.176831 14.377348 3.990669 14.175613 3.478991 16.644360 1.092465 17.779781 4.226970 15.353921 2.200376 12.869770 4.684741 9.338100 8.250298 13.571894 5.082942 17.554159 0.000000 2.122333 18.178101 2.122816 19.404957 9.102599 11.224995 7.172263 13.015873 8.546510 11.651976 3.046197 17.261907 3.041594 18.036785 4.344423 15.875924 5.348773 15.255414 4.348404 17.538674 1.103469 19.520609 5.336638 16.136621 6.721270 13.808990 9.326158 10.797064 4.834520 15.327930 4.814410 18.255287 0.000000 2.122323 18.178611 2.122812 19.405426 9.102929 11.225459 7.172649 13.016295 8.546914 11.652369 3.046459 17.262387 3.041856 18.037239 4.344751 15.876391 5.349164 15.255835 4.348729 17.539086 1.103461 19.521141 5.337026 16.137015 6.721683 13.809387 9.326530 10.797481 4.834811 15.328416 4.814699 18.255679 1.839624 0.000000 18.178077 2.122331 19.404937 2.122815 11.224971 9.102580 13.015850 7.172243 11.651955 8.546488 17.261884 3.046189 18.036765 3.041586 15.875901 4.344412 15.255394 5.348757 17.538657 4.348391 19.520587 1.103469 16.136605 5.336621 13.808971 6.721251 10.797045 9.326134 15.327905 4.834509 18.255273 4.814398 20.033207 20.118053 0.000000 18.178634 2.122325 19.405451 2.122813 11.225480 9.102950 13.016318 7.172667 11.652391 8.546933 17.262411 3.046467 18.037265 3.041863 15.876416 4.344762 15.255861 5.349179 17.539112 4.348743 19.521163 1.103461 16.137041 5.337043 13.809413 6.721701 10.797500 9.326553 15.328440 4.834822 18.255705 4.814712 20.118096 20.034370 1.839624 0.000000 5.279678 13.857460 4.670309 15.627007 6.885095 6.812396 4.003452 9.475345 4.838712 8.387700 3.879261 13.310164 3.392625 14.423013 3.468508 11.993521 2.180467 11.896991 2.172199 14.378846 5.691408 15.324404 1.096090 13.138667 2.686128 10.658514 6.195145 7.080197 4.365997 11.145053 2.525383 15.330113 6.353226 6.353634 15.789615 15.790009 0.000000 13.857453 5.279678 15.627002 4.670309 6.812392 6.885094 9.475342 4.003452 8.387697 4.838710 13.310159 3.879261 14.423009 3.392626 11.993516 3.468508 11.896989 2.180467 14.378844 2.172199 15.324398 5.691408 13.138666 1.096090 10.658513 2.686128 7.080194 6.195143 11.145048 4.365997 15.330112 2.525383 15.789628 15.789982 6.353208 6.353652 13.214815 0.000000 5.945522 11.555515 6.247424 13.264984 4.791964 4.452565 2.129325 7.088777 2.544555 6.022198 4.601909 10.954749 4.837246 12.046130 3.493090 9.625403 2.197253 9.509989 4.078811 11.991996 6.851095 13.010264 2.661036 10.757317 1.109068 8.280348 3.924918 4.698832 3.841606 8.802907 4.770311 12.946392 7.513824 7.514261 13.497890 13.498284 2.387075 10.858554 0.000000 11.555510 5.945522 13.264980 6.247423 4.452561 4.791962 7.088774 2.129325 6.022195 2.544553 10.954745 4.601908 12.046126 4.837246 9.625399 3.493090 9.509987 2.197253 11.991994 4.078811 13.010259 6.851095 10.757315 2.661035 8.280347 1.109068 4.698829 3.924915 8.802903 3.841606 12.946390 4.770310 13.497905 13.498258 7.513804 7.514281 10.858554 2.387075 8.519467 0.000000 7.375361 9.324606 8.210033 10.956757 3.240069 2.180662 2.135973 4.763138 1.037445 3.759045 6.221850 8.656659 6.815245 9.722433 4.881938 7.313127 4.019668 7.181585 6.285917 9.664212 8.538265 10.759534 4.896040 8.443628 2.557731 5.976395 2.048141 2.398792 4.701351 6.527747 7.064227 10.626699 9.165573 9.166010 11.274223 11.274615 4.717345 8.591745 2.330832 6.293936 0.000000 9.324606 7.375359 10.956757 8.210030 2.180662 3.240069 4.763139 2.135973 3.759045 1.037446 8.656659 6.221848 9.722433 6.815242 7.313127 4.881935 7.181587 4.019665 9.664214 6.285914 10.759533 8.538263 8.443630 4.896036 5.976397 2.557729 2.398793 2.048141 6.527747 4.701350 10.626701 7.064223 11.274245 11.274592 9.165551 9.166026 8.591748 4.717341 6.293939 2.330828 4.184678 0.000000 0.8836383 0.0334782 0.0322701 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= 258 258 258 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 11802 LenP2D= 37147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.09D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 261 261 261 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1362.44488581922 -1362.55727350321 -0.112387683989 -1362.76163260734 -0.204359104129 -1361.98662781983 0.775004787509 -1362.79688274288 -0.810254923053 -1362.86656644663 -0.069683703752 -1362.87018135305 -0.003614906416 -1362.87051689808 -0.000335545030 -1362.87054572660 -0.000028828517 -1362.87055287826 -0.000007151658 -1362.87051191380 0.000040964459 -1362.87051561023 -0.000003696432 -1362.87051494408 0.000000666152 -1362.87051578376 -0.000000839687 -1362.87051581070 -0.000000026937 -1362.87051581108 -0.000000000379 -1362.87051581105 0.000000000031 -1362.87051581115 -0.000000000101 -1362.87051581 18 1.357955499089e+03 -7.534080980660e+03 2.639326259496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.78710154e-07 -8.35701783e-04 9.78646285e-06 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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003066725 0.000013609 -0.014806892 0.003066691 -0.000006813 0.014807058 0.014827160 -0.000006835 0.006258843 -0.014827088 0.000015922 -0.006258845 0.017303782 0.000034439 -0.076093660 -0.017305503 -0.000024360 0.076096826 -0.003425564 -0.000013536 -0.005660304 0.003423127 -0.000020363 0.005659014 -0.005693947 0.000028236 -0.003590739 0.005687045 0.000015644 0.003589806 0.004303156 -0.000012271 0.014988812 -0.004303064 0.000009896 -0.014988586 -0.011663763 0.000010851 -0.010367681 0.011663994 -0.000013482 0.010366716 -0.005446035 0.000008697 -0.006406045 0.005446046 -0.000004064 0.006405331 -0.021292741 0.000006875 0.002011873 0.021293819 -0.000015150 -0.002011028 -0.000368082 -0.000005090 0.008940995 0.000367484 0.000004732 -0.008940490 0.004998229 0.000002839 -0.005619196 -0.004998281 0.000002761 0.005619306 0.005677020 -0.000011750 0.010969449 -0.005676073 0.000005727 -0.010969081 0.018169995 0.000000548 -0.000955668 -0.018163188 0.000020016 0.000956586 -0.023572625 -0.000034521 0.077175010 0.023575273 0.000013455 -0.077179522 -0.001389321 0.000000512 0.001414330 0.001389551 0.000000524 -0.001414301 0.003222224 -0.000002839 0.002504735 -0.003222066 0.000003428 -0.002504585 0.005787705 0.000968031 -0.004867658 0.005786606 -0.000973092 -0.004868327 -0.005786569 0.000968507 0.004868784 -0.005787521 -0.000972702 0.004867302 -0.002977279 -0.000001312 0.003258224 0.002977299 -0.000000800 -0.003258289 -0.005503060 0.000001849 0.002681564 0.005502658 -0.000001323 -0.002680366 -0.003820106 -0.000005185 -0.003994211 0.003819734 -0.000011609 0.003994908 0.077179522 0.015449871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1362.88816650325 -1362.88823680030 -0.000070297050 -1362.88818475729 0.000052043013 -1362.88828356442 -0.000098807124 -1362.88837153649 -0.000087972076 -1362.88837204176 -0.000000505272 -1362.88837038493 0.000001656838 -1362.88837390241 -0.000003517486 -1362.88837403522 -0.000000132811 -1362.88837403700 -0.000000001771 -1362.88837403764 -0.000000000644 -1362.88837403771 -0.000000000072 -1362.88837404 12 1.356861107116e+03 -7.492498007525e+03 2.619103862710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825557 -18.825557 -18.820666 -18.820666 -18.759469 -18.759469 -14.076473 -14.076469 -14.051277 -14.051276 -10.028128 -10.028128 -10.019477 -10.019423 -9.985607 -9.985607 -9.982451 -9.982451 -9.956906 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13242 0.85925 0.95459 0.90908 0.96011 1.33289 1.11274 0.17434 0.47153 0.35448 1.13242 0.85925 0.95459 0.90908 0.96011 1.33289 1.11274 0.17434 0.47153 0.35448 1.13242 0.85925 0.95507 0.90854 1.08381 1.32345 0.99715 0.31845 0.46936 0.20872 1.13242 0.85925 0.95507 0.90854 1.08381 1.32345 0.99715 0.31845 0.46936 0.20872 1.13254 0.85916 0.97688 0.85526 1.31177 1.02749 1.03017 0.44818 0.37927 0.21528 1.13254 0.85916 0.97688 0.85526 1.31177 1.02749 1.03017 0.44818 0.37927 0.21528 1.15989 0.83010 0.90047 0.78703 0.82645 0.87228 1.16482 -0.05636 0.26925 0.20995 1.15989 0.83010 0.90047 0.78703 0.82645 0.87228 1.16482 -0.05636 0.26925 0.20995 1.15919 0.83105 0.83638 0.72322 0.91856 1.15701 1.01633 0.08812 0.45204 0.18181 1.15919 0.83105 0.83638 0.72322 0.91856 1.15701 1.01633 0.08812 0.45204 0.18181 1.17439 0.81391 0.77275 0.31305 0.94623 0.84827 0.76841 -0.08519 0.21409 0.01237 1.17439 0.81391 0.77275 0.31305 0.94623 0.84827 0.76841 -0.08519 0.21409 0.01237 1.17440 0.81396 0.77592 0.31360 0.75066 0.84064 0.96545 0.01650 0.20553 -0.03353 1.17440 0.81396 0.77592 0.31360 0.75066 0.84064 0.96545 0.01650 0.20553 -0.03353 1.17430 0.81404 0.74511 0.58927 0.91434 0.78405 0.93944 0.12645 0.21896 0.17427 1.17430 0.81404 0.74511 0.58927 0.91434 0.78405 0.93944 0.12645 0.21896 0.17427 1.17435 0.81402 0.75689 0.40658 0.90048 0.79598 0.91238 -0.13360 0.21934 -0.34856 1.17435 0.81402 0.75689 0.40658 0.90048 0.79598 0.91238 -0.13360 0.21934 -0.34856 1.17432 0.81416 0.74687 0.53771 0.92717 0.79640 0.91355 0.07358 0.24579 0.09919 1.17432 0.81416 0.74687 0.53771 0.92717 0.79640 0.91355 0.07358 0.24579 0.09919 1.17463 0.81398 0.77822 0.62140 0.75682 1.02939 0.70471 0.05503 0.21377 0.05381 1.17463 0.81398 0.77822 0.62140 0.75682 1.02939 0.70471 0.05503 0.21377 0.05381 1.17438 0.81410 0.75025 0.56024 0.90896 0.76725 0.93245 0.09682 0.25711 0.12467 1.17438 0.81410 0.75025 0.56024 0.90896 0.76725 0.93245 0.09682 0.25711 0.12467 1.17438 0.81407 0.76799 0.52739 0.91402 0.77475 0.90746 0.05309 0.23588 0.20765 1.17438 0.81407 0.76799 0.52739 0.91402 0.77475 0.90746 0.05309 0.23588 0.20765 1.17450 0.81419 0.79286 0.24379 0.89105 0.75485 0.85805 0.12980 0.17089 0.04515 1.17450 0.81419 0.79286 0.24379 0.89105 0.75485 0.85805 0.12980 0.17089 0.04515 0.50439 0.19212 0.50439 0.19212 0.51038 0.23408 0.51038 0.23408 0.51388 0.24410 0.51388 0.24409 0.51388 0.24410 0.51388 0.24409 0.51424 0.25374 0.51424 0.25374 0.51262 0.27005 0.51262 0.27005 0.47639 0.18673 0.47639 0.18673 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 34 35 36 37 38 39 40 41 42 O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.261419 -0.261419 -0.256223 -0.256223 -0.236010 -0.236009 0.036121 0.036121 -0.363712 -0.363711 0.221718 0.221718 0.176868 0.176868 -0.480244 -0.480244 0.502129 0.502129 -0.328735 -0.328735 -0.201762 -0.201762 -0.386214 -0.386214 -0.376689 -0.376689 0.124858 0.124858 0.303496 0.303496 0.255537 0.255537 0.242016 0.242028 0.242016 0.242028 0.232023 0.232023 0.217329 0.217329 0.336885 0.336885 0.00000 -9.89195970e-09 -4.48477385e-04 -1.38612033e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0011 0.0000 0.0011 -92.4628 -162.8817 -150.8623 -0.0411 7.0917 -0.0105 42.9395 -27.4794 -15.4601 -0.0411 7.0917 -0.0105 0.4573 117.0988 0.4266 0.2886 22.0302 0.0636 0.2358 36.1560 0.1586 -1.6732 -30471.7333 -230.7214 -1517.1252 7.4492 -2612.3662 10.2678 0.6494 -2.3381 0.2203 -6373.3292 -5759.7663 -321.7909 0.8152 -209.9298 2.6245 0 -1362.888374 7.513E-9 2.482E-4 31.9244406,-20.4302696,-11.4941709,-0.0305663,5.2724978,-0.0078332 C01 [X(C18H14N4O6)] 0. -0.0004485 -0.0000014 @ 0.000336619 -0.000000178 0.000174727 -0.000336590 0.000000585 -0.000174760 -0.000349905 0.000000223 0.000099941 0.000349889 0.000000201 -0.000099922 -0.000229031 0.000005640 -0.000182247 0.000229028 0.000001011 0.000182310 -0.000024415 0.000000885 -0.000291555 0.000024467 -0.000000322 0.000291425 0.000170572 0.000002874 -0.000200898 -0.000169980 0.000001152 0.000201104 -0.000102255 -0.000000085 -0.000318682 0.000102245 -0.000000673 0.000318699 0.000643526 -0.000000531 -0.000014933 -0.000643522 -0.000000067 0.000014933 -0.000148086 0.000000436 0.000149550 0.000148083 0.000000386 -0.000149521 0.000160455 0.000000122 -0.000482702 -0.000160547 0.000000017 0.000482609 -0.000150014 0.000000109 0.000197102 0.000150003 0.000000197 -0.000197101 -0.000252603 0.000000024 -0.000189438 0.000252590 -0.000000563 0.000189417 0.000164041 -0.000000087 -0.000035563 -0.000164082 0.000000080 0.000035575 -0.000711257 0.000000413 0.000447641 0.000710798 -0.000000057 -0.000447636 0.000918821 -0.000012865 0.000756932 -0.000918842 0.000002251 -0.000757071 0.000074569 -0.000000222 -0.000052093 -0.000074580 -0.000000225 0.000052080 0.000007458 -0.000000027 -0.000103421 -0.000007468 -0.000000133 0.000103419 -0.000205999 -0.000033687 0.000174818 -0.000206096 0.000034062 0.000175004 0.000205957 -0.000033831 -0.000174893 0.000206131 0.000033917 -0.000174931 -0.000022572 0.000000005 -0.000061484 0.000022565 -0.000000071 0.000061494 0.000101240 -0.000000054 -0.000092563 -0.000101224 -0.000000073 0.000092578 -0.000040390 -0.000000233 0.000168858 0.000040403 -0.000000607 -0.000168800 368.2157999999997 AuxInfo=1/0/N:23,24,19,20,15,16,25,26,21,22,17,18,13,14,11,12,27,28,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:42OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2;s3s11;s4s12;s11;s12;s15;s16;s13;s14;s1s3;s2s4;s17s19;s18s20;s7s17;s8s18;s5s9;s6s10s27;s15;s16;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000244885 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H14N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.2157999999997 0 1 AuxInfo=1/0/N:23,24,19,20,15,16,25,26,21,22,17,18,13,14,11,12,27,28,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:42OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2;s3s11;s4s12;s11;s12;s15;s16;s13;s14;s1s3;s2s4;s17s19;s18s20;s7s17;s8s18;s5s9;s6s10s27;s15;s16;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25317.inp" -scrdir="/scratch/" chk=000244885-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 000244885 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000926 0.000250 0.009833 0.003122 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.072182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.6447013511 308 728 308 99 99 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 42 42 42 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 0 0 0 0 0 0 0 0 0 368.2157999999997 AuxInfo=1/0/N:23,24,19,20,15,16,25,26,21,22,17,18,13,14,11,12,27,28,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:42OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2;s3s11;s4s12;s11;s12;s15;s16;s13;s14;s1s3;s2s4;s17s19;s18s20;s7s17;s8s18;s5s9;s6s10s27;s15;s16;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.284252 0.000000 2.402825 17.478967 0.000000 17.478965 2.402825 18.904992 0.000000 7.143970 9.383479 8.815406 10.367523 0.000000 9.383481 7.143971 10.367525 8.815406 3.604877 0.000000 5.306161 11.087254 6.420909 12.488611 2.889960 4.079191 0.000000 11.087254 5.306159 12.488612 6.420907 4.079191 2.889961 6.081793 0.000000 6.682041 9.715437 7.771049 11.169651 2.376335 2.702137 1.384076 4.798893 0.000000 9.715437 6.682039 11.169652 7.771047 2.702137 2.376335 4.798893 1.384076 3.591919 0.000000 1.416654 15.345192 2.325962 16.678808 6.502392 8.313234 4.261108 10.258190 5.641904 8.917021 0.000000 15.345192 1.416653 16.678809 2.325962 8.313232 6.502393 10.258189 4.261107 8.917020 5.641903 14.484018 0.000000 2.323484 16.106129 1.411366 17.576260 7.619723 8.980807 5.089989 11.171554 6.416260 9.874212 1.417054 15.333064 0.000000 16.106126 2.323485 17.576259 1.411367 8.980804 7.619723 11.171552 5.089987 9.874211 6.416257 15.333062 1.417054 16.261456 0.000000 2.515524 13.957792 3.644423 15.296304 5.181781 6.943061 2.877635 8.875398 4.260731 7.540325 1.388422 13.096757 2.458135 13.954727 0.000000 13.957791 2.515524 15.296304 3.644424 6.943059 5.181780 8.875397 2.877633 7.540324 4.260729 13.096756 1.388422 13.954728 2.458136 11.709771 0.000000 3.765650 13.318614 4.192733 14.835684 5.215464 6.186571 2.424363 8.461307 3.667901 7.209341 2.405076 12.573232 2.795668 13.541746 1.434969 11.201669 0.000000 13.318612 3.765650 14.835683 4.192733 6.186568 5.215464 8.461306 2.424362 7.209340 3.667899 12.573230 2.405077 13.541745 2.795667 11.201668 1.434970 10.860676 0.000000 3.649181 15.602114 2.518426 17.219493 7.682596 8.463410 4.903892 10.890361 6.093564 9.668166 2.459799 14.933078 1.396938 15.950550 2.898259 13.576210 2.482903 13.302869 0.000000 15.602110 3.649181 17.219490 2.518426 8.463407 7.682596 10.890359 4.903890 9.668164 6.093562 14.933075 2.459799 15.950549 1.396937 13.576208 2.898260 13.302869 2.482903 15.757791 0.000000 1.485566 17.615201 1.491720 18.878238 8.580456 10.620128 6.552730 12.468745 7.936679 11.107378 2.316693 16.716461 2.314126 17.515022 3.677541 15.328039 4.665438 14.735146 3.684490 17.043832 0.000000 17.615200 1.485567 18.878239 1.491720 10.620126 8.580456 12.468745 6.552728 11.107378 7.936677 16.716461 2.316692 17.515025 2.314127 15.328040 3.677541 14.735149 4.665438 17.043836 3.684489 18.969120 0.000000 4.184475 14.198202 3.750902 15.847411 6.562513 7.066916 3.697331 9.556891 4.781278 8.372612 2.783270 13.552016 2.396728 14.593954 2.481285 12.202988 1.423278 11.977551 1.418747 14.444772 4.654353 15.644842 0.000000 14.198199 4.184475 15.847409 3.750902 7.066913 6.562513 9.556889 3.697330 8.372611 4.781276 13.552013 2.783271 14.593953 2.396727 12.202986 2.481286 11.977550 1.423278 14.444772 1.418747 15.644839 4.654353 13.153729 0.000000 5.024578 11.867840 5.655200 13.424665 4.199427 4.729263 1.320357 7.089027 2.298662 5.888178 3.757102 11.148145 4.257747 12.148770 2.517504 9.783920 1.462726 9.504794 3.802750 11.966479 6.062900 13.291297 2.485276 10.669453 0.000000 11.867836 5.024578 13.424663 5.655200 4.729260 4.199426 7.089024 1.320356 5.888176 2.298660 11.148142 3.757103 12.148769 4.257747 9.783918 2.517504 9.504793 1.462726 11.966478 3.802750 13.291293 6.062900 10.669452 2.485277 8.185784 0.000000 7.397110 8.891823 8.776343 10.142410 1.265809 2.467513 2.415829 3.721719 1.380625 2.395442 6.536477 7.959973 7.479173 8.801862 5.154356 6.571553 4.838012 6.063341 7.312020 8.478306 8.756527 10.219115 6.058779 7.141065 3.582455 4.675774 0.000000 8.891824 7.397110 10.142412 8.776342 2.467513 1.265809 3.721719 2.415829 2.395442 1.380625 7.959974 6.536477 8.801864 7.479171 6.571554 5.154354 6.063343 4.838011 8.478308 7.312018 10.219116 8.756526 7.141067 6.058778 4.675777 3.582453 1.544877 0.000000 2.854607 13.431235 4.511266 14.639202 4.354845 6.594794 2.568815 8.237336 3.900449 6.869924 2.185809 12.492959 3.462382 13.273574 1.092361 11.105157 2.196270 10.493423 3.990499 12.813597 4.241849 14.760720 3.468520 11.420947 2.745731 9.051125 4.542541 6.042935 0.000000 13.431236 2.854606 14.639204 4.511266 6.594794 4.354846 8.237337 2.568814 6.869925 3.900448 12.492961 2.185809 13.273577 3.462382 11.105159 1.092360 10.493426 2.196270 12.813601 3.990498 14.760722 4.241849 11.420951 3.468520 9.051129 2.745732 6.042935 4.542541 10.579075 0.000000 4.499532 16.322284 2.832322 18.020866 8.694193 9.218614 5.866594 11.753785 6.981612 10.572715 3.454542 15.717310 2.176832 16.779546 3.990669 14.377350 3.478990 14.175614 1.092464 16.644361 4.226971 17.779786 2.200376 15.353921 4.684740 12.869770 8.250300 9.338102 5.082942 13.571898 0.000000 16.322280 4.499532 18.020863 2.832321 9.218611 8.694193 11.753782 5.866593 10.572714 6.981610 15.717306 3.454541 16.779544 2.176831 14.377348 3.990669 14.175613 3.478990 16.644361 1.092464 17.779782 4.226970 15.353921 2.200375 12.869770 4.684741 9.338100 8.250298 13.571894 5.082942 17.554159 0.000000 2.122333 18.178101 2.122816 19.404956 9.102599 11.224995 7.172263 13.015873 8.546510 11.651976 3.046197 17.261907 3.041594 18.036784 4.344423 15.875924 5.348773 15.255414 4.348404 17.538675 1.103469 19.520609 5.336638 16.136622 6.721270 13.808990 9.326158 10.797064 4.834520 15.327931 4.814411 18.255287 0.000000 2.122323 18.178610 2.122812 19.405426 9.102929 11.225459 7.172649 13.016294 8.546914 11.652368 3.046459 17.262386 3.041855 18.037238 4.344750 15.876390 5.349163 15.255835 4.348730 17.539086 1.103461 19.521141 5.337026 16.137015 6.721682 13.809387 9.326530 10.797481 4.834811 15.328416 4.814699 18.255679 1.839624 0.000000 18.178077 2.122331 19.404936 2.122815 11.224971 9.102580 13.015849 7.172243 11.651954 8.546488 17.261884 3.046188 18.036765 3.041587 15.875901 4.344412 15.255394 5.348757 17.538657 4.348390 19.520587 1.103469 16.136604 5.336621 13.808971 6.721251 10.797044 9.326134 15.327905 4.834508 18.255272 4.814397 20.033207 20.118052 0.000000 18.178634 2.122325 19.405450 2.122813 11.225480 9.102950 13.016318 7.172667 11.652390 8.546933 17.262411 3.046467 18.037265 3.041864 15.876416 4.344762 15.255861 5.349179 17.539112 4.348742 19.521163 1.103461 16.137040 5.337043 13.809413 6.721701 10.797499 9.326553 15.328440 4.834821 18.255705 4.814711 20.118095 20.034370 1.839624 0.000000 5.279678 13.857459 4.670309 15.627006 6.885094 6.812396 4.003453 9.475345 4.838712 8.387700 3.879260 13.310164 3.392626 14.423013 3.468508 11.993520 2.180467 11.896991 2.172199 14.378847 5.691409 15.324404 1.096090 13.138667 2.686128 10.658514 6.195146 7.080197 4.365997 11.145053 2.525383 15.330113 6.353226 6.353634 15.789614 15.790008 0.000000 13.857454 5.279678 15.627001 4.670309 6.812392 6.885094 9.475342 4.003451 8.387697 4.838710 13.310159 3.879260 14.423009 3.392625 11.993517 3.468508 11.896989 2.180466 14.378844 2.172200 15.324399 5.691409 13.138665 1.096090 10.658513 2.686128 7.080194 6.195144 11.145048 4.365997 15.330111 2.525383 15.789628 15.789981 6.353208 6.353651 13.214815 0.000000 5.945523 11.555514 6.247424 13.264983 4.791963 4.452565 2.129325 7.088776 2.544555 6.022197 4.601909 10.954749 4.837246 12.046129 3.493090 9.625402 2.197254 9.509989 4.078811 11.991996 6.851096 13.010263 2.661036 10.757316 1.109069 8.280347 3.924917 4.698831 3.841606 8.802907 4.770311 12.946391 7.513825 7.514261 13.497889 13.498284 2.387076 10.858554 0.000000 11.555510 5.945522 13.264980 6.247423 4.452562 4.791962 7.088774 2.129324 6.022195 2.544553 10.954745 4.601908 12.046127 4.837245 9.625400 3.493089 9.509987 2.197253 11.991994 4.078811 13.010259 6.851095 10.757315 2.661035 8.280347 1.109068 4.698829 3.924916 8.802903 3.841606 12.946390 4.770310 13.497905 13.498258 7.513803 7.514280 10.858554 2.387075 8.519466 0.000000 7.375361 9.324606 8.210033 10.956756 3.240069 2.180662 2.135973 4.763138 1.037445 3.759044 6.221850 8.656659 6.815246 9.722432 4.881938 7.313127 4.019669 7.181586 6.285918 9.664212 8.538265 10.759534 4.896040 8.443628 2.557732 5.976395 2.048141 2.398792 4.701351 6.527747 7.064226 10.626699 9.165573 9.166009 11.274222 11.274615 4.717345 8.591745 2.330831 6.293936 0.000000 9.324605 7.375359 10.956757 8.210030 2.180662 3.240070 4.763138 2.135973 3.759045 1.037446 8.656659 6.221848 9.722433 6.815242 7.313127 4.881936 7.181587 4.019666 9.664214 6.285915 10.759533 8.538263 8.443630 4.896037 5.976397 2.557729 2.398792 2.048142 6.527747 4.701351 10.626700 7.064223 11.274245 11.274591 9.165551 9.166027 8.591748 4.717341 6.293939 2.330829 4.184678 0.000000 C18H14N4O6 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 0 0 0 0 0 0 0 0 0 368.2157999999997 AuxInfo=1/0/N:23,24,19,20,15,16,25,26,21,22,17,18,13,14,11,12,27,28,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:42OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1;s2;s3s11;s4s12;s11;s12;s15;s16;s13;s14;s1s3;s2s4;s17s19;s18s20;s7s17;s8s18;s5s9;s6s10s27;s15;s16;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8836383 0.0334782 0.0322701 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= 19306 NPrTT= 101206 LenC2= 11802 LenP2D= 37147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.09D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 261 261 261 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1362.47641918167 -1362.57049638989 -0.094077208214 -1362.77053143191 -0.200035042024 -1361.78984082480 0.980690607115 -1362.78903719921 -0.999196374413 -1362.88458802360 -0.095550824390 -1362.88778725031 -0.003199226710 -1362.88827513039 -0.000487880075 -1362.88830815765 -0.000033027261 -1362.88832558177 -0.000017424128 -1362.88837126292 -0.000045681146 -1362.88837326651 -0.000002003587 -1362.88837185821 0.000001408302 -1362.88837385495 -0.000001996740 -1362.88837394390 -0.000000088955 -1362.88837394596 -0.000000002054 -1362.88837394606 -0.000000000106 -1362.88837394608 -0.000000000015 -1362.88837394610 -0.000000000029 -1362.88837395 19 1.356861058857e+03 -7.492497938774e+03 2.619103804620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 500000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 2.53D+03 3.90D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 9.45D+02 8.71D+00. 126 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.73D+00 1.48D-01. 126 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 4.44D-03 7.00D-03. 110 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.08D-06 9.63D-05. 30 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 6.15D-11 6.46D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 5.20D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 646 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 697.686 21.287 251.223 0.000 0.000 100.679 1172.258 118.739 601.095 0.000 0.001 150.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3745.100S 2018-01-23T21:51:33.000+01:00 -18.82556 -18.82556 -18.82067 -18.82066 -18.75947 -18.75947 -14.07647 -14.07647 -14.05128 -14.05128 -10.02813 -10.02813 -10.01948 -10.01942 -9.98561 -9.98561 -9.98245 -9.98245 -9.95691 -9.95691 -9.93541 -9.93541 -9.92885 -9.92885 -9.92683 -9.92683 -9.92183 -9.92183 -1.04107 -1.04107 -0.99149 -0.96649 -0.95804 -0.95804 -0.93850 -0.93016 -0.81177 -0.81068 -0.78961 -0.78895 -0.71773 -0.71480 -0.70162 -0.70093 -0.65432 -0.64533 -0.62281 -0.60409 -0.58222 -0.57909 -0.57212 -0.56048 -0.55819 -0.54444 -0.51685 -0.50062 -0.48790 -0.48319 -0.47595 -0.47172 -0.47171 -0.46748 -0.45121 -0.45059 -0.44764 -0.42560 -0.40960 -0.40952 -0.39897 -0.39787 -0.39304 -0.39143 -0.37964 -0.37777 -0.37399 -0.37045 -0.36433 -0.35733 -0.35621 -0.34591 -0.32925 -0.32811 -0.32811 -0.32768 -0.32279 -0.32260 -0.32181 -0.29513 -0.29384 -0.27004 -0.24884 -0.24694 -0.24550 -0.23972 -0.22102 -0.21908 -0.20684 -0.19187 -0.19145 -0.11083 -0.08876 -0.06222 -0.04706 -0.04589 -0.00520 -0.00149 0.01508 0.01511 0.03431 0.04057 0.04094 0.05286 0.06014 0.06547 0.06840 0.08126 0.08960 0.09414 0.09443 0.09747 0.09748 0.11245 0.11892 0.12117 0.12630 0.14182 0.14242 0.14691 0.16947 0.16947 0.17402 0.17780 0.18527 0.18580 0.18806 0.19107 0.20987 0.21720 0.22312 0.22316 0.23019 0.23160 0.23552 0.23569 0.23808 0.24948 0.25081 0.25133 0.25842 0.26666 0.27180 0.27318 0.27431 0.27867 0.28699 0.29282 0.30148 0.30688 0.31542 0.31891 0.32599 0.32811 0.32984 0.33843 0.34030 0.34464 0.34641 0.35641 0.35657 0.36152 0.36755 0.37406 0.37429 0.37666 0.37787 0.38808 0.39391 0.39843 0.40438 0.40648 0.40983 0.41588 0.41765 0.42577 0.42714 0.43566 0.43740 0.43877 0.44344 0.44851 0.46206 0.46318 0.48660 0.48732 0.50498 0.50764 0.50914 0.52712 0.53585 0.55015 0.55297 0.56455 0.56603 0.57718 0.59545 0.59795 0.60400 0.60726 0.61442 0.61550 0.63167 0.63439 0.64557 0.66616 0.66629 0.70367 0.72901 0.73226 0.74092 0.74290 0.74350 0.74422 0.74893 0.77089 0.78494 0.78874 0.79973 0.80126 0.81162 0.81528 0.81787 0.82213 0.82264 0.82764 0.85693 0.89569 0.90432 0.91003 0.92061 0.93545 0.93642 0.94741 0.95209 0.95363 0.96921 0.97545 0.98095 0.98385 1.02363 1.03359 1.04715 1.05373 1.06548 1.06553 1.07366 1.08214 1.09148 1.10361 1.13829 1.13921 1.15497 1.17355 1.19660 1.19679 1.22096 1.22929 1.30457 1.31573 1.38035 1.38598 1.41155 1.41178 1.52009 1.57374 1.61778 1.70311 1.72930 1.72936 1.74503 1.74579 22.24999 22.25070 22.31234 22.44269 22.44271 22.49337 22.49375 22.52355 22.54671 22.54686 22.57037 22.57044 22.64548 22.64561 22.69584 22.69607 22.75945 22.75954 31.42127 31.42132 31.51678 31.54913 41.51581 41.51593 41.51712 41.53072 41.53077 41.54189 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 34 35 36 37 38 39 40 41 42 O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.261422 -0.261422 -0.256227 -0.256227 -0.236009 -0.236009 0.036118 0.036119 -0.363714 -0.363714 0.221713 0.221713 0.176872 0.176873 -0.480225 -0.480225 0.502124 0.502123 -0.328747 -0.328746 -0.201732 -0.201732 -0.386232 -0.386232 -0.376680 -0.376680 0.124859 0.124859 0.303500 0.303500 0.255539 0.255539 0.242009 0.242021 0.242009 0.242021 0.232024 0.232024 0.217324 0.217324 0.336885 0.336885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.261422 -0.261422 -0.256227 -0.256227 -0.236009 -0.236009 0.036118 0.036119 -0.026830 -0.026830 0.221713 0.221713 0.176872 0.176873 -0.176725 -0.176725 0.502124 0.502123 -0.073207 -0.073207 0.282298 0.282298 -0.154208 -0.154208 -0.159356 -0.159356 0.124859 0.124859 0.00000 -3.43029211e-06 1.22902802e-06 4.48384579e-04 6.97686078e+02 2.12870832e+01 2.51222861e+02 1.06663427e-04 1.69711033e-04 1.00679178e+02 -2.8658 -0.0012 -0.0009 0.0005 2.0922 3.9093 13.5703 16.7023 20.5976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5703 16.7023 20.5976 24.5296 26.4830 44.7351 46.4181 48.5201 72.0096 108.9626 127.7924 131.3605 140.9625 200.2737 213.7606 216.9363 218.4823 218.5093 250.0679 277.4652 302.6874 314.4261 352.7946 367.3819 375.8665 376.5603 399.2924 434.7624 440.2614 473.0197 480.4306 505.7622 514.7951 557.7524 582.0323 609.1910 611.8223 612.2721 627.1851 680.8241 681.1009 723.8387 723.8634 758.1463 760.2571 765.2327 770.5740 775.5943 786.6917 791.8343 810.8999 810.9299 816.5276 838.9501 841.0336 908.7652 908.8107 918.9199 927.8205 927.9215 936.0691 954.7091 955.1042 968.1935 978.3563 983.8177 1021.5357 1062.2297 1062.2849 1064.2045 1064.2057 1079.1580 1119.3201 1119.3205 1132.4442 1138.2035 1174.8533 1187.1892 1198.1400 1200.8031 1258.4861 1259.1371 1263.7722 1264.4560 1336.3433 1345.0707 1365.4530 1365.8895 1393.8637 1396.1220 1456.3220 1456.5320 1471.5276 1475.2314 1486.7937 1486.8278 1505.0300 1512.9454 1567.2347 1571.8495 1605.6680 1605.9041 1623.1804 1623.8170 1628.6605 1638.6068 2980.2849 2980.2972 3016.6399 3016.7565 3095.2281 3095.2332 3138.7663 3138.7695 3184.1900 3184.2010 3187.5242 3187.5355 3321.0606 3321.1250 9.7921 7.8602 3.3037 2.3139 3.0602 7.6856 12.4909 6.7612 8.6659 8.6463 8.6941 8.9963 9.6203 8.2095 6.0525 5.8883 3.7506 3.6858 10.1726 6.4032 5.4573 7.2441 7.9783 5.1549 7.3805 4.9681 6.7727 3.2211 3.3087 5.6954 6.9209 8.7581 8.4163 6.5150 6.1674 7.6291 4.1974 4.1817 7.8605 9.6652 9.6755 4.3370 4.3592 2.4537 7.2441 7.0456 1.1353 1.8102 6.0984 5.6375 1.3555 1.3551 8.0389 10.7932 10.9036 1.3631 1.3636 5.2120 1.3690 1.3679 3.7314 1.5443 1.5432 6.4094 4.6147 3.4596 7.1106 4.0237 4.0508 1.4563 1.4563 5.9099 1.0367 1.0367 1.4720 1.4494 2.2690 2.5629 1.8398 1.9125 1.9007 1.7115 1.9221 2.1903 1.7920 1.9412 1.2858 1.2945 3.8336 3.6125 4.2848 4.3869 2.5416 2.6067 1.2086 1.2253 2.2689 2.4285 5.8642 5.5967 7.5194 7.4416 7.9088 7.7784 6.6529 10.9926 1.0875 1.0875 1.0535 1.0536 1.1189 1.1189 1.0900 1.0900 1.0952 1.0951 1.0943 1.0943 1.0755 1.0747 0.0011 0.0013 0.0008 0.0008 0.0013 0.0091 0.0159 0.0094 0.0265 0.0605 0.0837 0.0915 0.1126 0.1940 0.1629 0.1633 0.1055 0.1037 0.3748 0.2904 0.2946 0.4220 0.5851 0.4099 0.6143 0.4151 0.6362 0.3587 0.3779 0.7508 0.9412 1.3199 1.3141 1.1941 1.2310 1.6681 0.9257 0.9236 1.8218 2.6396 2.6445 1.3388 1.3458 0.8310 2.4669 2.4308 0.3972 0.6416 2.2237 2.0826 0.5251 0.5250 3.1578 4.4758 4.5441 0.6633 0.6635 2.5930 0.6944 0.6939 1.9263 0.8293 0.8294 3.5399 2.6025 1.9729 4.3718 2.6749 2.6932 0.9717 0.9718 4.0551 0.7653 0.7653 1.1122 1.1063 1.8452 2.1282 1.5561 1.6248 1.7736 1.5987 1.8087 2.0633 1.8855 2.0693 1.4124 1.4229 4.3883 4.1486 5.3542 5.4834 3.2427 3.3424 1.5742 1.5959 3.0280 3.2751 8.4865 8.1471 11.4221 11.3072 12.2771 12.0841 10.3973 17.3901 5.6913 5.6914 5.6487 5.6493 6.3160 6.3160 6.3267 6.3267 6.5422 6.5422 6.5506 6.5507 6.9892 6.9838 0.0238 0.3341 4.0251 0.0000 28.4588 0.0000 0.0000 0.0000 5.1596 17.7049 0.0000 0.0000 3.3784 0.0000 6.0049 0.0000 0.0183 10.7189 12.2033 29.8462 0.0000 107.6441 0.0000 3.2140 50.0399 0.0000 0.0000 7.3370 0.0000 5.7631 0.0000 3.2094 0.0000 6.7426 0.0000 5.6435 0.0000 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