Gaussian 09 GINC-KIMIK2079 CBGUSER 000287113 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 318.23149999999976 0 1 AuxInfo=1/0/N:24,23,22,21,12,13,14,15,25,10,20,11,17,16,18,19,9,7,8,2,3,5,1,6,4/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,20.2,21.2,22.2,24.2,25.2/rA:38NN2N2N2N2N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;s4;;;;;s1;s10;s10;s11s12;s11s13;s2s3s10;s6;s2s5s7;s3s5s8;s17;s17;s20;s21;s22s23;s9s20;s12;s13;s14;s15;s1;s21;s22;s23;s24;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20297.inp" -scrdir="/scratch/" chk=000287113.chk nprocshared=4 mem=3GB #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 000287113 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 15 17 17 20 20 21 21 22 22 23 23 24 4 11 30 16 18 16 19 6 18 19 17 18 35 36 19 37 38 25 12 13 16 14 15 14 26 15 27 28 29 20 21 22 25 23 31 24 32 24 33 34 1.3513 1.4307 1.0324 1.3722 1.392 1.3721 1.392 1.2721 1.3856 1.3854 1.4342 1.3752 1.0078 1.0078 1.3758 1.008 1.008 1.1564 1.4082 1.4077 1.4778 1.411 1.4064 1.3921 1.0961 1.3929 1.0961 1.088 1.0903 1.4175 1.4068 1.4046 1.4318 1.395 1.091 1.3957 1.0919 1.3998 1.0911 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 16 16 1 18 4 18 18 35 19 19 37 12 12 13 1 1 14 10 10 14 10 10 15 11 11 12 11 11 13 2 2 3 6 6 20 2 2 5 3 3 5 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 1 1 2 3 4 5 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 11 30 30 18 19 6 19 17 35 36 36 37 38 38 13 16 16 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 3 10 10 20 21 21 5 7 7 5 8 8 22 25 25 23 31 31 24 32 32 24 33 33 23 34 34 119.0164 122.0757 118.8354 116.1899 116.1926 114.296 114.4188 118.1389 120.017 120.0813 118.815 119.8879 119.96 118.6687 119.4421 120.2422 120.3157 116.6761 122.6126 120.7102 120.5936 119.716 119.6904 120.6589 119.6897 119.6514 119.2886 121.0925 119.6189 119.3064 120.5913 120.1021 123.8345 118.0644 118.1011 115.9485 124.1238 119.8052 124.6688 117.6153 117.704 124.6788 117.5999 117.7063 119.4998 121.1127 119.3874 119.8442 119.847 120.3087 120.2219 119.5705 120.2076 120.4856 119.6687 119.8457 120.1431 119.8596 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 9 9 25 25 20 20 1 1 -1 -2 180.5272 estimate D2E/DX2|estimate D2E/DX2 179.942 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 11 30 4 4 30 30 18 18 16 16 19 19 16 16 1 19 19 18 18 4 4 35 35 36 36 37 37 38 38 13 13 16 16 12 12 16 16 12 12 13 13 1 1 15 15 1 1 14 14 10 10 26 26 10 10 27 27 6 6 21 21 6 6 20 20 17 17 25 25 17 17 31 31 20 20 32 32 21 21 33 33 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 11 11 11 11 16 16 18 18 16 16 19 19 6 18 18 19 19 17 17 18 18 18 18 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 6 14 15 14 15 3 10 5 7 2 10 5 8 17 2 7 3 8 20 21 2 5 2 5 3 5 3 5 14 26 14 26 15 27 15 27 2 3 2 3 12 28 12 28 13 29 13 29 11 28 11 28 11 29 11 29 22 25 22 25 23 31 23 31 24 32 24 32 24 33 24 33 23 34 23 34 22 34 22 34 177.1286 0.262 -179.5928 0.7776 -2.6236 177.7468 -0.5994 179.3977 1.1766 -177.5291 -0.5298 179.4731 1.2607 -177.2906 178.0997 -0.5325 178.172 -0.748 177.8019 150.8167 -33.2277 -6.5838 174.6186 -174.526 6.6764 -7.716 173.6296 -173.6403 7.7053 -0.0646 179.9384 179.9862 -0.0108 0.1072 -179.8395 -179.9437 0.1096 -5.0418 174.9554 175.0094 -4.9933 -179.4943 0.5218 0.1427 -179.8412 179.5139 -0.6518 -0.1011 179.7333 -0.0587 179.9254 179.9383 -0.0776 -0.0247 -179.8599 179.9219 0.0868 176.0767 -4.0075 -0.0651 179.8507 -175.6634 4.2311 0.1452 -179.9603 -0.0412 179.9777 -179.9586 0.0604 -0.1199 179.9121 179.9861 0.0181 0.0678 -179.9048 -179.9513 0.0761 0.0132 179.9857 179.9812 -0.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 11289 LenP2D= 35365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.07D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00557 0.01036 0.01279 0.01493 0.01620 0.01692 0.01780 0.01784 0.01861 0.01863 0.01878 0.01917 0.01927 0.01946 0.01966 0.01975 0.02012 0.02016 0.02020 0.02029 0.02030 0.02049 0.02066 0.02075 0.02079 0.02085 0.02093 0.02114 0.02116 0.02117 0.02119 0.02135 0.02246 0.06890 0.07797 0.08431 0.14042 0.15987 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16016 0.21249 0.21979 0.22008 0.22563 0.22990 0.23293 0.24043 0.24555 0.24923 0.24991 0.25000 0.25000 0.25000 0.25000 0.25001 0.25111 0.25340 0.25891 0.26600 0.34116 0.34131 0.34600 0.34691 0.34711 0.34776 0.34846 0.34923 0.35114 0.38821 0.40173 0.40626 0.40788 0.40954 0.41445 0.41550 0.42427 0.43869 0.44010 0.44196 0.44295 0.44945 0.45486 0.45532 0.45764 0.46262 0.46303 0.46324 0.46343 0.46641 0.46964 0.47888 0.49524 0.49823 0.49941 0.50289 0.52528 0.54124 0.62895 1.15761 RFO step: Lambda=-6.06721120D-07. 1 2 3 0.00172923 0.00000283 0.00000000 0.00000082 0.00000021 0.00000021 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 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 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 2.56685 2.66288 1.95287 2.59153 2.60219 2.59112 2.60246 2.48886 2.59165 2.59144 2.68656 2.58951 1.92093 1.92112 2.58957 1.92091 1.92110 2.25986 2.68303 2.68612 2.80143 2.68676 2.68612 2.65366 2.06644 2.65242 2.06694 2.07281 2.06453 2.70689 2.68946 2.68550 2.71986 2.65723 2.06672 2.66098 2.06783 2.68060 2.07018 2.06842 2.13410 2.04294 2.10614 2.00648 2.00640 1.93257 1.98788 1.99715 2.07709 2.08220 2.12390 2.07670 2.08229 2.12419 2.07625 2.10256 2.10438 2.06091 2.12623 2.09604 2.10479 2.06540 2.11300 2.11346 2.06076 2.10897 2.09223 2.09461 2.09635 2.08361 2.08527 2.11431 2.17584 2.05348 2.05386 2.01392 2.19144 2.07782 2.19483 2.04120 2.04715 2.19494 2.04079 2.04746 2.09432 2.10245 2.08641 2.09973 2.07197 2.11149 2.09883 2.07796 2.10640 2.10519 2.08865 2.08935 2.09048 2.09411 2.09860 3.18433 3.14184 3.13788 -0.00259 3.13313 -0.00899 -0.00963 3.13144 0.00046 3.14141 -0.00062 3.14106 0.00009 -3.14087 -0.00058 3.14115 3.13534 0.00020 -3.14148 0.00044 -3.14129 3.12440 -0.01897 0.00075 -3.14076 3.13990 -0.00162 0.00067 -3.14079 3.14045 -0.00101 0.00015 -3.14134 -3.14096 0.00074 -0.00014 -3.14109 3.14097 0.00001 -0.00074 3.14027 3.14135 -0.00083 3.14102 -0.00126 -0.00006 3.14084 -3.14099 -0.00032 0.00007 3.14074 -0.00005 -3.14095 3.14144 0.00054 0.00003 -3.14063 3.14097 0.00031 3.13969 -0.00177 -0.00025 3.14148 -3.13919 0.00139 0.00057 3.14114 -0.00017 -3.14153 3.14128 -0.00007 -0.00046 3.14093 -3.14102 0.00037 0.00028 -3.14101 -3.14155 0.00034 0.00003 3.14133 -3.14136 -0.00006 0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00011 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00050 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00005 -0.00001 0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00005 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00021 0.00001 0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 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0.00256 -0.00026 0.00082 -0.00055 0.00075 0.00199 -0.00002 -0.00053 -0.00151 0.00143 0.00045 -0.00033 -0.00151 0.00158 0.00040 0.00012 0.00018 0.00009 0.00015 -0.00003 0.00005 0.00000 0.00008 -0.00159 -0.00057 -0.00162 -0.00060 0.00021 0.00018 0.00004 0.00002 -0.00012 -0.00006 0.00005 0.00011 -0.00013 -0.00010 -0.00019 -0.00016 -0.00005 -0.00012 -0.00013 -0.00020 -0.00086 -0.00120 0.00101 0.00067 0.00114 0.00112 -0.00094 -0.00096 -0.00049 -0.00038 -0.00015 -0.00005 0.00034 0.00014 0.00036 0.00016 -0.00012 0.00026 -0.00023 0.00015 0.00020 -0.00018 0.00040 0.00001 2.56690 2.66287 1.95285 2.59155 2.60209 2.59113 2.60237 2.48881 2.59160 2.59138 2.68690 2.58953 1.92100 1.92118 2.58960 1.92098 1.92116 2.26037 2.68311 2.68615 2.80147 2.68679 2.68618 2.65373 2.06643 2.65254 2.06692 2.07288 2.06452 2.70675 2.68950 2.68556 2.71989 2.65738 2.06672 2.66108 2.06784 2.68066 2.07020 2.06845 2.13436 2.04270 2.10613 2.00644 2.00636 1.93328 1.98790 1.99744 2.07708 2.08215 2.12396 2.07669 2.08225 2.12424 2.07623 2.10255 2.10441 2.06098 2.12619 2.09602 2.10477 2.06535 2.11307 2.11349 2.06072 2.10898 2.09228 2.09459 2.09631 2.08360 2.08531 2.11428 2.17588 2.05345 2.05386 2.01414 2.19118 2.07787 2.19485 2.04119 2.04715 2.19495 2.04077 2.04746 2.09433 2.10235 2.08651 2.09975 2.07190 2.11153 2.09882 2.07793 2.10643 2.10510 2.08865 2.08944 2.09050 2.09402 2.09866 3.18346 3.14171 3.13732 -0.00290 3.13359 -0.00836 -0.00942 3.13181 -0.00035 -3.14148 0.00027 3.14087 0.00021 3.14135 0.00003 3.14047 3.13790 -0.00006 -3.14066 -0.00011 -3.14054 3.12639 -0.01900 0.00022 3.14091 3.14133 -0.00116 0.00034 3.14089 -3.14115 -0.00061 0.00027 -3.14117 -3.14087 0.00088 -0.00016 -3.14104 3.14097 0.00009 -0.00233 3.13969 3.13973 -0.00143 3.14123 -0.00108 -0.00001 3.14087 -3.14111 -0.00038 0.00011 3.14085 -0.00018 -3.14106 3.14125 0.00037 -0.00002 -3.14074 3.14084 0.00012 3.13882 -0.00297 0.00076 -3.14103 -3.13804 0.00251 -0.00037 3.14019 -0.00066 3.14128 3.14113 -0.00012 -0.00012 3.14107 -3.14066 0.00054 0.00016 -3.14075 3.14140 0.00049 0.00023 3.14115 -3.14096 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000503 0.000046 0.006632 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.211586e-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 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 15 17 17 20 20 21 21 22 22 23 23 24 4 11 30 16 18 16 19 6 18 19 17 18 35 36 19 37 38 25 12 13 16 14 15 14 26 15 27 28 29 20 21 22 25 23 31 24 32 24 33 34 1.3583 1.4091 1.0334 1.3714 1.377 1.3712 1.3772 1.317 1.3714 1.3713 1.4217 1.3703 1.0165 1.0166 1.3703 1.0165 1.0166 1.1959 1.4198 1.4214 1.4825 1.4218 1.4214 1.4043 1.0935 1.4036 1.0938 1.0969 1.0925 1.4324 1.4232 1.4211 1.4393 1.4061 1.0937 1.4081 1.0942 1.4185 1.0955 1.0946 -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 = 0.0001|-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 = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 11 16 16 1 18 4 18 18 35 19 19 37 12 12 13 1 1 14 10 10 14 10 10 15 11 11 12 11 11 13 2 2 3 6 6 20 2 2 5 3 3 5 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 1 1 2 3 4 5 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 11 30 30 18 19 6 19 17 35 36 36 37 38 38 13 16 16 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 3 10 10 20 21 21 5 7 7 5 8 8 22 25 25 23 31 31 24 32 32 24 33 33 23 34 34 122.2751 117.0516 120.6732 114.963 114.9581 110.7282 113.897 114.4282 119.0086 119.301 121.6903 118.9864 119.3062 121.7074 118.9603 120.4677 120.572 118.0814 121.8241 120.0945 120.5954 118.3385 121.0661 121.0922 118.0728 120.835 119.8757 120.0122 120.1121 119.3819 119.4772 121.1409 124.6667 117.6556 117.6777 115.3894 125.5603 119.0503 125.7546 116.9522 117.2932 125.7605 116.9288 117.3106 119.996 120.4615 119.5425 120.3058 118.715 120.9792 120.2538 119.0581 120.688 120.6184 119.6706 119.711 119.7758 119.9835 120.2407 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 9 25 20 1 -1 182.4485 -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 11 30 4 4 30 30 18 18 16 16 19 19 16 16 1 19 19 18 18 4 4 35 35 36 36 37 37 38 38 13 13 16 16 12 12 16 16 12 12 13 13 1 1 15 15 1 1 14 14 10 10 26 26 10 10 27 27 6 6 21 21 6 6 20 20 17 17 25 25 17 17 31 31 20 20 32 32 21 21 33 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 11 11 11 11 16 16 18 18 16 16 19 19 6 18 18 19 19 17 17 18 18 18 18 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 6 14 15 14 15 3 10 5 7 2 10 5 8 17 2 7 3 8 20 21 2 5 2 5 3 5 3 5 14 26 14 26 15 27 15 27 2 3 2 3 12 28 12 28 13 29 13 29 11 28 11 28 11 29 11 29 22 25 22 25 23 31 23 31 24 32 24 32 24 33 24 33 23 34 23 34 22 34 22 179.7873 -0.1485 179.5149 -0.5151 -0.5517 179.4183 0.0261 -180.0103 -0.0355 179.9694 0.0053 180.0416 -0.0334 179.9749 179.6417 0.0115 -179.9933 0.0255 -179.9828 179.0148 -1.0871 0.043 180.0475 179.9029 -0.0927 0.0385 180.0461 -180.0656 -0.058 0.0084 -179.9858 -179.9636 0.0422 -0.0079 -179.9714 179.9641 0.0006 -0.0422 179.924 179.9862 -0.0476 179.9672 -0.0723 -0.0033 179.9572 -179.9656 -0.0182 0.0039 179.9512 -0.0029 -179.9633 179.9912 0.0307 0.0018 -179.9447 179.9643 0.0178 179.8908 -0.1014 -0.0143 -180.0065 -179.8622 0.0796 0.0325 179.9743 -0.0099 180.0037 179.9823 -0.0041 -0.0266 179.9618 -179.9671 0.0213 0.0162 -179.9668 180.0024 0.0194 0.002 179.985 -179.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.23149999999976 AuxInfo=1/0/N:24,23,22,21,12,13,14,15,25,10,20,11,17,16,18,19,9,7,8,2,3,5,1,6,4/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,20.2,21.2,22.2,24.2,25.2/rA:38NN2N2N2N2N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;s4;;;;;s1;s10;s10;s11s12;s11s13;s2s3s10;s6;s2s5s7;s3s5s8;s17;s17;s20;s21;s22s23;s9s20;s12;s13;s14;s15;s1;s21;s22;s23;s24;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452228 0.000000 6.480363 2.421181 0.000000 1.351347 7.426244 7.069825 0.000000 8.493427 2.460133 2.459948 9.271359 0.000000 2.204317 8.591185 8.333260 1.272107 10.507795 0.000000 8.724513 2.367172 4.127274 9.758902 2.362794 10.895742 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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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15921 0.83096 0.83561 0.74648 0.95151 1.01877 1.11312 0.12383 0.25335 0.36909 1.15969 0.83037 0.87792 0.74455 0.90952 1.07729 0.95659 -0.05136 0.30948 0.32207 1.15969 0.83037 0.87797 0.74488 0.99621 1.00707 0.94010 0.11241 0.17695 0.28893 1.15994 0.83004 0.90794 0.83649 0.89662 1.03309 0.91365 -0.06146 0.22578 0.23794 1.15970 0.83044 0.88052 0.72899 1.09963 0.90826 0.93205 0.28874 0.03838 0.25784 1.15972 0.83026 0.88327 0.82285 0.88075 1.05357 0.97770 -0.05713 0.30823 0.29234 1.15906 0.83134 0.82530 0.71589 0.98365 1.02080 1.15546 0.17423 0.24483 0.46249 1.15907 0.83133 0.82563 0.71678 1.00515 1.00163 1.15192 0.17104 0.24531 0.46419 1.16035 0.82967 0.94582 0.74148 0.82527 0.88509 1.03386 0.20795 0.20016 0.16968 1.17431 0.81383 0.75486 0.45638 0.90244 0.89437 0.83153 -0.10242 -0.14010 0.08620 1.17440 0.81406 0.77089 0.29007 0.81408 0.91525 0.84507 -0.06637 -0.12424 0.08376 1.17437 0.81397 0.75460 0.55475 0.94283 0.88543 0.79015 0.07409 0.15493 0.19415 1.17438 0.81394 0.75348 0.56968 0.92417 0.90104 0.79154 0.01770 0.18568 0.20845 1.17430 0.81408 0.74543 0.55206 0.92571 0.89252 0.83027 0.10027 0.17350 0.22815 1.17429 0.81406 0.74720 0.54377 0.94892 0.87999 0.81905 0.09944 0.13824 0.20799 1.17447 0.81393 0.78336 0.35057 0.93190 0.83638 0.76592 -0.05259 0.15302 0.21105 1.17438 0.81387 0.76835 0.38201 0.86684 0.81005 0.90352 -0.02599 0.16829 0.07653 1.17448 0.81430 0.78494 0.23389 0.87319 0.84919 0.78622 0.15605 0.13317 0.17122 1.17448 0.81430 0.78499 0.23404 0.87934 0.84454 0.78470 0.24379 0.06368 0.15288 1.17426 0.81394 0.75530 0.40137 0.93030 0.85405 0.86372 -0.18467 0.12643 -0.01128 1.17434 0.81407 0.75426 0.52172 0.93796 0.80560 0.89070 0.14765 0.15895 0.12084 1.17438 0.81400 0.75647 0.54710 0.92151 0.80059 0.89796 0.14611 0.16938 0.13118 1.17440 0.81412 0.75895 0.51372 0.90605 0.80340 0.90617 -0.02874 0.19884 0.15694 1.17437 0.81415 0.75627 0.51439 0.92764 0.81338 0.88471 0.10759 0.19601 0.04543 1.17453 0.81361 0.78348 0.29486 0.79940 0.84041 0.92824 0.24931 0.19081 0.16020 0.50969 0.21444 0.50957 0.21321 0.51763 0.24999 0.51262 0.21755 0.48389 0.20611 0.51255 0.22578 0.51469 0.22429 0.51671 0.24540 0.51697 0.24137 0.49275 0.17646 0.49316 0.17579 0.49279 0.17680 0.49326 0.17628 3.7942 1.8495 3.7155 5.6233 -111.8275 -126.7328 -150.2652 -16.1017 -23.3595 8.6151 17.7810 2.8757 -20.6567 -16.1017 -23.3595 8.6151 239.1509 50.3232 38.8954 114.0215 115.2467 136.2057 50.6892 41.7475 16.2504 63.2271 -16627.8563 -1068.5329 -1181.8969 -1249.8996 -1134.9638 5.2455 -284.3552 -543.4884 -437.4387 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3.553581 13.667808 13.973931 0.000000 4.243686 2.442460 2.442564 5.122182 4.242671 6.335161 4.784134 4.784096 9.462999 0.000000 1.409136 5.101901 5.100072 2.423807 7.077799 3.537298 7.389466 7.386890 6.647121 2.835130 0.000000 3.716165 2.838914 3.742374 4.867045 5.111089 5.915303 5.018129 6.052962 8.705873 1.419800 2.445896 0.000000 3.741459 3.744760 2.842343 4.286339 5.114387 5.582917 6.055676 5.021406 8.953156 1.421434 2.438914 2.447591 0.000000 2.427607 4.243171 4.895576 3.692484 6.483847 4.619310 6.394239 7.236984 7.302998 2.453020 1.421774 1.404257 2.823007 0.000000 2.473570 4.902356 4.245928 2.884628 6.488239 4.186859 7.243861 6.395244 7.600779 2.459919 1.421433 2.834035 1.403601 2.463461 0.000000 5.726083 1.371380 1.371164 6.578711 2.760218 7.808613 3.565841 3.565549 10.939530 1.482453 4.317582 2.519519 2.522238 3.809584 3.814942 0.000000 3.502834 9.787344 9.305349 2.303135 11.560260 1.421667 12.099226 11.342575 3.597846 7.407652 4.721230 7.156665 6.472999 5.926170 5.077459 8.848881 0.000000 7.816756 1.377019 2.735109 8.789149 1.371440 9.969592 1.370309 3.555190 12.916533 3.678854 6.434019 4.215043 4.839642 5.619177 6.106676 2.317501 11.082199 0.000000 7.829676 2.734970 1.377165 8.502157 1.371333 9.789879 3.555003 1.370342 13.076606 3.678972 6.432736 4.836816 4.218606 6.100746 5.622167 2.317379 10.682114 2.298939 0.000000 4.612884 11.039363 10.685048 3.588140 12.899829 2.412321 13.323328 12.754376 2.634555 8.704909 5.938565 8.327597 7.844621 7.022936 6.442197 10.166140 1.432425 12.360303 12.062112 0.000000 4.149751 9.939063 9.108130 2.794405 11.471776 2.529819 12.279762 10.967675 4.943838 7.501316 5.096167 7.518962 6.367425 6.448440 5.052432 8.859935 1.423198 11.158744 10.466145 2.461129 0.000000 5.915922 12.258072 11.724974 4.772225 14.011898 3.728516 14.567311 13.695414 3.539136 9.876948 7.182723 9.607748 8.908667 8.342148 7.523705 11.312646 2.471187 13.552708 13.098778 1.421105 2.833996 0.000000 5.550339 11.269996 10.305529 4.197761 12.705274 3.791866 13.611769 12.048934 5.462492 8.827791 6.493745 8.906208 7.635645 7.853245 6.368687 10.149390 2.454063 12.460277 11.643289 2.828571 1.406144 2.445176 0.000000 6.306688 12.364403 11.556958 5.016600 13.925377 4.264713 14.701677 13.375868 4.892911 9.933509 7.420619 9.865075 8.820317 8.705302 7.495098 11.307507 2.846794 13.600465 12.911018 2.453325 2.453816 1.408129 1.418510 0.000000 4.766629 11.213600 11.166723 4.088453 13.247220 2.771996 13.421130 13.345450 1.195865 9.005454 6.171466 8.407368 8.340822 7.028704 6.951496 10.487505 2.492741 12.571840 12.532396 1.439287 3.783465 2.471460 4.267799 3.763039 0.000000 4.605008 2.460976 4.067690 5.835311 4.897543 6.799307 4.329633 6.241699 9.351068 2.164614 3.445543 1.093514 3.430591 2.180024 3.927301 2.708961 8.096007 3.785036 4.924944 9.202219 8.541343 10.520844 9.937231 10.850859 9.162853 0.000000 4.644190 4.066944 2.461259 4.971222 4.897802 6.288098 6.241374 4.330506 9.758430 2.163356 3.439029 3.428680 1.093776 3.916476 2.177213 2.708113 7.012100 4.924673 3.785731 8.424841 6.693705 9.377651 7.857694 9.131716 9.059265 4.317041 0.000000 2.650031 4.887008 5.870337 4.007682 7.249406 4.666697 6.846585 8.201116 6.866915 3.446825 2.187396 2.172699 3.919887 1.096886 3.456906 4.690580 6.060816 6.251758 7.006947 6.986721 6.799366 8.367902 8.198595 8.900787 6.768226 2.518869 5.013356 0.000000 2.713280 5.878846 4.897837 2.569507 7.259867 3.868115 8.210003 6.857768 7.407541 3.454940 2.177691 3.926446 2.179374 3.449189 1.092501 4.699901 4.486878 7.016298 6.262866 5.905886 4.214898 6.851673 5.458895 6.667287 6.616683 5.019774 2.529219 4.353714 0.000000 1.033417 6.864689 7.192872 2.046892 9.033124 2.315500 9.020883 9.500745 4.679818 4.834585 2.130580 4.030031 4.567454 2.631128 3.407260 6.294930 3.734969 8.237492 8.498494 4.583355 4.666345 5.972464 6.021897 6.580088 4.419039 4.743998 5.539842 2.405362 3.742064 0.000000 3.816839 9.114298 8.131704 2.504197 10.525601 2.782443 11.454560 9.927159 5.766697 6.672781 4.504016 6.847879 5.457339 5.911389 4.214283 7.974053 2.171919 10.287503 9.476081 3.447030 1.093660 3.927612 2.180933 3.450089 4.660424 7.907782 5.691877 6.418939 3.279534 4.539025 0.000000 6.787041 13.201190 12.756206 5.725937 15.016013 4.586071 15.492426 14.756423 3.483478 10.847704 8.104233 10.501123 9.928044 9.195981 8.533890 12.298352 3.456753 14.513688 14.132164 2.174276 3.928191 1.094248 3.442827 2.180135 2.678613 11.374667 10.432054 9.129465 7.903156 6.724401 5.021769 0.000000 6.230533 11.548294 10.366888 4.876178 12.800825 4.690915 13.880165 11.948333 6.557850 9.116422 7.012296 9.355512 7.835140 8.413869 6.672896 10.355227 3.444648 12.672174 11.665412 3.924061 2.168502 3.435775 1.095492 2.180057 5.363274 10.418462 7.906172 8.870110 5.670967 6.818654 2.511403 4.347410 0.000000 7.393018 13.382929 12.485422 6.091673 14.877746 5.358985 15.723415 14.229583 5.701932 10.945180 8.483270 10.924187 9.791795 9.783544 8.494151 12.295776 3.941351 14.599248 13.826317 3.445044 3.444034 2.172881 2.184988 1.094562 4.642262 11.920746 10.040669 9.993540 7.621617 7.674420 4.354544 2.513612 2.512730 0.000000 8.498744 2.510309 4.678579 9.655570 3.263934 10.700104 1.016511 5.574150 13.265169 4.855220 7.231775 4.793819 6.222277 6.098753 7.284008 3.868889 11.949649 2.064467 4.360552 13.110969 12.247091 14.401258 13.610386 14.632290 13.102221 3.939500 6.574493 6.399598 8.308505 8.683343 11.486327 15.285239 13.956344 15.677977 0.000000 9.706804 3.267859 4.692358 10.752619 2.518708 11.890164 1.016613 4.783859 14.678513 5.689982 8.358017 6.012339 6.900303 7.396488 8.140638 4.380534 13.054341 2.067555 3.873765 14.296228 13.190044 15.524727 14.505445 15.623239 14.419286 5.345296 6.980628 7.862799 9.073068 10.025678 12.337571 16.461846 14.734879 16.633512 1.775540 0.000000 8.530858 4.677992 2.509592 8.908400 3.263871 10.225396 5.573889 1.016501 13.694908 4.854597 7.227591 6.219359 4.796306 7.275680 6.097696 3.867989 10.884189 4.360385 2.064260 12.310310 10.400139 13.175717 11.412784 12.769380 12.995269 6.574495 3.940069 8.299945 6.410215 9.358130 9.335577 14.251390 11.241163 13.580986 6.416913 5.754007 0.000000 9.727700 4.692482 3.267824 10.273074 2.519103 11.582679 4.784127 1.016602 14.963288 5.690056 8.355815 6.897562 6.015685 8.134309 7.397763 4.380436 12.358224 3.874235 2.067630 13.768983 11.981434 14.711903 13.054101 14.386027 14.349101 6.980969 5.346159 9.063905 7.873979 10.458495 10.938139 15.773019 12.936410 15.233060 5.754438 4.668648 1.775670 0.000000 0.6794308 0.0619724 0.0567949 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= 256 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 11232 LenP2D= 35216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.22D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 254 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1108.42685993813 -1107.96081413825 0.466045799883 -1105.06244447400 2.898369664242 -1108.54192929713 -3.479484823126 -1108.74417884736 -0.202249550235 -1108.75876057655 -0.014581729183 -1108.79543989559 -0.036679319048 -1108.79967078253 -0.004230886932 -1108.79997549014 -0.000304707617 -1108.80004382708 -0.000068336935 -1108.80005301599 -0.000009188909 -1108.80009561318 -0.000042597192 -1108.80010023547 -0.000004622293 -1108.80009754651 0.000002688958 -1108.80010120061 -0.000003654093 -1108.80010131679 -0.000000116187 -1108.80010132353 -0.000000006740 -1108.80010132384 -0.000000000302 -1108.80010132387 -0.000000000030 -1108.80010132390 -0.000000000031 -1108.80010132 20 1.104039966681e+03 -6.197950808546e+03 2.177446090320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. 1.49274147e+00 7.27648065e-01 1.46179460e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018216751 0.005517833 0.002720783 0.011393803 -0.003274786 -0.002145082 0.008018098 0.007624371 0.004345207 0.021839188 0.018435920 0.014675964 -0.005249397 -0.001211585 -0.000522787 -0.037891417 -0.015486167 -0.015451728 -0.006316555 0.004465821 0.005721833 -0.002532865 -0.006326907 -0.007180239 -0.005369294 -0.041395615 -0.077598337 0.012231213 0.002438928 0.001157237 -0.019106094 -0.012327078 -0.005760325 0.007658440 -0.008772397 -0.005205016 0.000917434 0.008835304 0.004858469 -0.000928809 0.000053395 -0.000004986 -0.007517627 0.006458562 0.004095978 0.014419788 0.003003850 0.001431341 0.019656199 -0.008323518 -0.004399198 -0.012219926 0.010853872 0.002890670 -0.005565836 -0.014765653 -0.004584341 -0.001039101 -0.004026381 -0.003594340 0.008832442 0.000797998 0.003358638 -0.009743315 0.001077303 -0.004846419 0.001380812 0.005556622 0.009623346 -0.010504601 0.005468034 0.003238237 0.007520225 0.037506376 0.072219093 0.000922259 0.002967107 0.001847579 0.002235427 -0.002229377 -0.001497634 -0.003049317 -0.004373407 -0.002565555 -0.002478336 -0.000777081 -0.000409293 -0.006141534 0.001216129 0.000810129 0.002774457 -0.001434542 0.000076858 -0.000937877 -0.000343685 -0.001442569 -0.000054755 0.001307193 0.002661246 -0.002952677 0.001294568 0.001138769 -0.006451636 -0.006044525 -0.003803171 0.007613131 0.005601434 0.001898424 -0.009011508 0.002466598 0.002168310 0.009432808 -0.001834513 0.000072907 0.077598337 0.013771052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1108.81306658366 -1108.81321662282 -0.000150039155 -1108.81322012597 -0.000003503153 -1108.81326068477 -0.000040558804 -1108.81325112413 0.000009560646 -1108.81326528582 -0.000014161695 -1108.81326603809 -0.000000752272 -1108.81326659450 -0.000000556403 -1108.81326659733 -0.000000002836 -1108.81326659754 -0.000000000204 -1108.81326659763 -0.000000000095 -1108.81326659757 0.000000000059 -1108.81326660 12 1.103592311026e+03 -6.183109237889e+03 2.170242599944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.094567 -14.084479 -14.041976 -14.024628 -14.024557 -14.008626 -13.997780 -13.995035 -13.994998 -10.013617 -10.013603 -9.981962 -9.971278 -9.963914 -9.954745 -9.943607 -9.932335 -9.929641 -9.926617 -9.924645 -9.922218 -9.920577 -9.916148 -9.915327 -9.914182 -1.008423 -0.947658 -0.878983 -0.877729 -0.851249 -0.831042 -0.804934 -0.801639 -0.785554 -0.781807 -0.730272 -0.712054 -0.690678 -0.687886 -0.646038 -0.610424 -0.606696 -0.590858 -0.582852 -0.562440 -0.548598 -0.529080 -0.516574 -0.510800 -0.496500 -0.485345 -0.479848 -0.451205 -0.436517 -0.429746 -0.429167 -0.421931 -0.420669 -0.411930 -0.403662 -0.403243 -0.396420 -0.385046 -0.371177 -0.363934 -0.346640 -0.341364 -0.339328 -0.336948 -0.332952 -0.319355 -0.311662 -0.310194 -0.307446 -0.295286 -0.287975 -0.283301 -0.243437 -0.240158 -0.238471 -0.222571 -0.216199 -0.213856 -0.213605 -0.212372 -0.195371 -0.116960 -0.078369 -0.076300 -0.050091 -0.034287 -0.028646 -0.005620 -0.002801 0.029298 0.052773 0.061777 0.065906 0.070785 0.081056 0.093081 0.104362 0.109749 0.111868 0.115278 0.117049 0.117343 0.122914 0.137227 0.142198 0.148813 0.152416 0.160176 0.165303 0.167445 0.181711 0.184972 0.193071 0.196808 0.205228 0.208279 0.226720 0.238438 0.239533 0.249210 0.253880 0.256724 0.260545 0.264825 0.268447 0.269159 0.274792 0.278250 0.287982 0.295310 0.307357 0.310022 0.311664 0.312565 0.318545 0.320607 0.326020 0.329674 0.332467 0.334920 0.345789 0.347953 0.361018 0.363116 0.363621 0.366103 0.369053 0.380223 0.382286 0.383688 0.390856 0.393537 0.394248 0.397933 0.403849 0.417056 0.421062 0.423349 0.424575 0.427007 0.434076 0.434684 0.443410 0.443880 0.450410 0.464057 0.466284 0.473372 0.475557 0.490446 0.495012 0.502237 0.510686 0.527047 0.534301 0.550607 0.560980 0.565421 0.578876 0.579330 0.584627 0.599906 0.602140 0.607875 0.613070 0.628859 0.632857 0.639038 0.641731 0.651395 0.659725 0.669597 0.685956 0.694472 0.705158 0.712970 0.719164 0.719884 0.747077 0.760765 0.794302 0.800495 0.809734 0.826967 0.853975 0.859207 0.859977 0.872177 0.908167 0.913521 0.919621 0.923615 0.925124 0.934628 0.950427 0.955860 0.970346 0.979751 0.992243 1.004079 1.024369 1.052366 1.080714 1.085352 1.113059 1.119565 1.132193 1.151102 1.178316 1.193776 1.197439 1.222714 1.260520 1.276101 1.289147 1.306492 1.343126 1.362007 1.374271 1.387169 1.434488 1.444710 1.484734 1.498929 1.529944 1.544394 22.254474 22.286148 22.436016 22.453084 22.507064 22.510498 22.554954 22.568278 22.587016 22.612919 22.652238 22.670330 22.683460 22.721781 22.753985 22.778075 31.369133 31.443292 31.452433 31.494952 31.506995 31.509247 31.531362 31.564983 31.587386 22.046874 22.043381 22.045013 22.045722 22.045723 22.048029 22.045794 22.044832 22.045448 15.957481 15.957880 15.955263 15.956252 15.954475 15.954369 15.948115 15.954812 15.955850 15.955827 15.954469 15.954496 15.953192 15.954218 15.954252 15.954114 2.094056 1.804370 1.948068 1.979323 1.948972 2.151330 1.880314 1.813760 2.136724 1.635624 1.740271 1.666075 1.609944 1.757050 1.804744 1.750028 1.832236 1.572019 1.520640 1.649469 1.546753 1.527907 1.477033 1.434794 1.379615 1.492145 1.621585 1.665625 1.388927 1.566384 1.786282 1.481216 1.380920 1.163003 1.541435 1.253733 1.384808 1.226601 1.050593 1.656240 1.103075 1.618775 1.364452 1.708837 1.437947 1.328773 1.444150 1.950597 1.226367 1.956472 1.514852 1.364083 1.279846 1.228000 1.299719 1.751764 1.979086 1.925098 1.781742 1.913795 1.612228 1.836495 1.584850 1.691762 1.465416 1.919702 1.752520 1.891760 1.837810 1.773350 1.444423 1.456076 1.352733 2.127248 1.572779 1.325060 1.299885 1.703926 1.288733 1.950266 1.353825 1.938061 1.210393 2.081703 1.487353 1.347158 1.528576 2.037810 1.619891 1.535109 1.673294 1.605267 1.532480 1.593099 1.644422 1.451205 1.710673 1.214581 1.453344 1.663255 1.276524 1.614251 1.552734 1.680516 1.792905 1.290432 1.536631 1.505819 1.802491 1.329092 1.561153 2.377170 1.521773 1.395945 1.528413 1.373631 1.357701 1.892917 1.825210 2.337076 1.438521 1.704368 2.053603 1.480882 1.512017 2.044629 1.709734 1.522818 1.801154 1.522524 2.288634 1.779937 1.514379 2.225762 1.987849 2.083190 2.268093 2.423506 2.578570 1.500133 2.283324 1.691044 2.460886 2.003835 2.304625 2.136986 1.770625 2.229685 2.032207 1.671817 2.301273 1.667075 3.563675 1.832187 1.988101 3.366325 2.616830 2.234781 2.222370 2.188843 1.939115 3.091391 1.977817 2.457727 2.200574 2.035347 3.040545 2.036521 1.949178 2.307925 2.851471 2.742258 2.020683 2.085139 2.100775 2.327330 2.304512 2.110498 2.421802 2.414055 2.881844 2.441835 2.468875 2.458243 3.358546 2.549165 3.200186 2.874228 2.888888 2.704823 2.881825 3.077483 3.011030 2.898955 2.716184 2.918782 2.743808 2.861728 3.067684 2.636933 2.859370 3.085253 2.499409 3.049131 2.878480 2.615519 2.864175 2.929076 2.850824 2.696600 2.528672 2.649950 2.775322 3.075080 3.249255 3.655356 3.451413 3.922438 2.995999 3.948891 3.413268 3.221998 3.209733 3.806817 4.193304 4.143047 57.414284 57.410134 57.397746 57.397825 57.412724 57.412278 57.403440 57.407027 57.399776 57.410262 57.396459 57.394023 57.393601 57.399556 57.380774 57.382313 80.105713 80.071270 80.073998 80.057979 80.059117 80.072255 80.071025 80.050156 80.069657 1.103592311026D+03 PT4182S 2018-04-15T18:41:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.401917 -0.136125 -0.134594 0.019977 -0.124544 -0.151559 -0.573061 -0.572047 0.000665 0.328603 0.483029 -0.339281 -0.340059 -0.436301 -0.372940 0.031990 0.062143 0.023351 0.023260 0.276577 -0.326088 -0.358682 -0.203854 -0.233934 -0.234852 0.275867 0.277214 0.232380 0.269825 0.309995 0.261677 0.261022 0.237893 0.241658 0.330793 0.331054 0.330406 0.330461 0.00000 -14.00863 -13.99778 -13.99503 -13.99500 -10.01362 -10.01360 -9.98196 -9.97128 -9.96391 -9.95475 -9.94361 -9.93233 -9.92964 -9.92662 -9.92464 -9.92222 -9.92058 -9.91615 -9.91533 -9.91418 -1.00842 -0.94766 -0.87898 -0.87773 -0.85125 -0.83104 -0.80493 -0.80164 -0.78555 -0.78181 -0.73027 -0.71205 -0.69068 -0.68789 -0.64604 -0.61042 -0.60670 -0.59086 -0.58285 -0.56244 -0.54860 -0.52908 -0.51657 -0.51080 -0.49650 -0.48535 -0.47985 -0.45120 -0.43652 -0.42975 -0.42917 -0.42193 -0.42067 -0.41193 -0.40366 -0.40324 -0.39642 -0.38505 -0.37118 -0.36393 -0.34664 -0.34136 -0.33933 -0.33695 -0.33295 -0.31935 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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 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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 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 N 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 N 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 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 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15920 0.83095 0.83651 0.74914 0.96133 1.03991 1.08420 0.10963 0.28544 0.34015 1.15968 0.83036 0.87922 0.74053 0.91793 1.03913 0.99285 -0.04979 0.30646 0.31417 1.15969 0.83036 0.87932 0.74079 0.99568 0.99093 0.96317 0.09802 0.21407 0.25747 1.16004 0.82994 0.91122 0.87779 0.87025 0.99753 0.93907 -0.03391 0.22292 0.23641 1.15967 0.83045 0.88011 0.71817 1.10435 0.92226 0.93063 0.28813 0.09447 0.18840 1.15986 0.83008 0.89415 0.83774 0.86366 1.03076 0.97820 -0.04064 0.29327 0.29355 1.15907 0.83134 0.82426 0.71935 0.98223 1.05949 1.11383 0.18034 0.31272 0.39897 1.15907 0.83134 0.82427 0.71928 1.00031 1.04829 1.10695 0.18163 0.31187 0.39848 1.16044 0.82963 0.95219 0.76473 0.82202 0.96262 0.91909 0.22384 0.19119 0.20376 1.17434 0.81384 0.75374 0.47725 0.89904 0.87306 0.84039 -0.09720 -0.08733 0.03579 1.17439 0.81410 0.76975 0.28930 0.81624 0.89847 0.86127 -0.06972 -0.07583 0.03278 1.17439 0.81398 0.75487 0.56381 0.93769 0.86076 0.80895 0.06831 0.16729 0.18708 1.17440 0.81395 0.75382 0.57581 0.91928 0.87202 0.81432 0.01783 0.19168 0.20407 1.17432 0.81410 0.74488 0.56316 0.91913 0.87213 0.84057 0.10493 0.18054 0.21433 1.17432 0.81408 0.74688 0.55474 0.94255 0.86096 0.82989 0.10451 0.15746 0.19225 1.17446 0.81393 0.78283 0.34989 0.93201 0.81650 0.78720 -0.05681 0.17404 0.19108 1.17440 0.81389 0.76774 0.39921 0.87074 0.86124 0.84158 -0.03508 0.13061 0.15626 1.17444 0.81427 0.78609 0.21802 0.88098 0.83653 0.81015 0.15869 0.13885 0.15816 1.17444 0.81427 0.78608 0.21788 0.88808 0.83216 0.80744 0.24069 0.08803 0.12712 1.17430 0.81397 0.75504 0.41604 0.93451 0.85108 0.84233 -0.21492 0.04247 0.09830 1.17436 0.81410 0.75358 0.53360 0.95596 0.84533 0.81939 0.11894 0.11814 0.15588 1.17441 0.81402 0.75653 0.55676 0.93332 0.85124 0.81929 0.14432 0.13558 0.16701 1.17443 0.81413 0.75797 0.53020 0.91220 0.86246 0.82423 -0.04799 0.17892 0.19728 1.17441 0.81417 0.75650 0.52702 0.93293 0.85244 0.82147 0.08592 0.11439 0.15244 1.17460 0.81367 0.78757 0.32192 0.78479 0.88515 0.85565 0.25684 0.16263 0.17640 0.51015 0.21169 0.51026 0.21200 0.51364 0.25742 0.51219 0.22629 0.48268 0.19558 0.51112 0.22292 0.51328 0.22770 0.51469 0.25146 0.51444 0.24679 0.48789 0.17880 0.48819 0.17836 0.48791 0.17887 0.48822 0.17840 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 N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.396458 -0.130543 -0.129496 -0.011260 -0.116638 -0.140642 -0.581612 -0.581490 -0.029493 0.317068 0.489259 -0.337127 -0.337184 -0.428092 -0.377630 0.034860 0.019408 0.023803 0.023818 0.286889 -0.289278 -0.352491 -0.203841 -0.231683 -0.219216 0.278159 0.277743 0.228949 0.261520 0.321743 0.265959 0.259025 0.233845 0.238770 0.333310 0.333446 0.333217 0.333383 0.00000 1.76291794e+00 1.27613242e+00 1.06989374e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4809 3.2436 2.7194 6.1640 -114.9982 -137.5766 -142.5637 -23.5286 -18.7122 10.4647 16.7146 -5.8637 -10.8509 -23.5286 -18.7122 10.4647 276.3622 86.9064 -2.5392 114.6759 165.0012 119.7406 67.6765 48.5135 30.0801 86.8265 -17223.0965 -1338.6464 -943.1597 -1503.6760 -1190.7984 -397.5643 -409.4135 -289.6015 -448.4320 -3613.9208 -3676.0828 -321.8033 131.5877 -189.5154 -169.0201 0 -1108.8132666 7.055E-9 7.959E-5 12.4269221,-4.3595461,-8.067376,-17.4929462,-13.9120829,7.7802342 C01 [X(C16H13N9)] 1.7629179 1.2761324 1.0698937 @ 0.000131260 0.000075757 0.000020687 0.000044088 -0.000033801 0.000029156 0.000034771 0.000028887 0.000001786 -0.000067357 -0.000165945 -0.000047772 -0.000023568 0.000001034 -0.000003272 0.000064226 0.000016164 0.000101369 -0.000002688 0.000019972 -0.000030843 -0.000003828 -0.000018168 0.000023723 -0.000022073 -0.000385109 -0.000324663 0.000013653 0.000009811 0.000021608 -0.000014832 -0.000031862 -0.000053525 0.000019354 -0.000027305 -0.000030500 0.000024577 0.000001785 0.000024083 -0.000010751 0.000021231 0.000013762 -0.000043092 0.000008905 0.000008059 0.000021037 0.000033240 -0.000035423 -0.000179451 0.000113784 -0.000170119 -0.000034843 0.000030043 -0.000017355 -0.000018857 -0.000056582 0.000014282 0.000089205 -0.000035538 0.000063501 0.000062966 -0.000031140 0.000025096 -0.000033715 -0.000009572 -0.000014249 -0.000024466 0.000042526 0.000029347 0.000003786 0.000016724 0.000005858 -0.000007259 0.000390634 0.000333001 0.000001957 0.000003878 0.000012467 0.000003034 -0.000002513 -0.000008466 -0.000005488 -0.000011009 -0.000013909 0.000001765 0.000000366 0.000003135 -0.000017440 0.000007861 0.000016801 0.000002631 -0.000007774 0.000002616 -0.000002819 -0.000000247 -0.000004872 0.000006968 0.000003854 0.000002260 -0.000014270 -0.000008151 0.000002558 -0.000014585 -0.000031428 0.000000558 0.000016109 -0.000000596 0.000022300 -0.000021347 0.000022272 -0.000004937 0.000021343 0.000008012 -0.000018108 318.23149999999976 AuxInfo=1/0/N:24,23,22,21,12,13,14,15,25,10,20,11,17,16,18,19,9,7,8,2,3,5,1,6,4/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,20.2,21.2,22.2,24.2,25.2/rA:38NN2N2N2N2N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;s4;;;;;s1;s10;s10;s11s12;s11s13;s2s3s10;s6;s2s5s7;s3s5s8;s17;s17;s20;s21;s22s23;s9s20;s12;s13;s14;s15;s1;s21;s22;s23;s24;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000287113 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H13N9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 318.23149999999976 0 1 AuxInfo=1/0/N:24,23,22,21,12,13,14,15,25,10,20,11,17,16,18,19,9,7,8,2,3,5,1,6,4/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,20.2,21.2,22.2,24.2,25.2/rA:38NN2N2N2N2N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;s4;;;;;s1;s10;s10;s11s12;s11s13;s2s3s10;s6;s2s5s7;s3s5s8;s17;s17;s20;s21;s22s23;s9s20;s12;s13;s14;s15;s1;s21;s22;s23;s24;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20951.inp" -scrdir="/scratch/" chk=000287113-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 000287113 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000380 0.000083 0.102588 0.027912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.390501e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1800.4610368291 276 652 276 86 86 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 38 38 38 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 0 318.23149999999976 AuxInfo=1/0/N:24,23,22,21,12,13,14,15,25,10,20,11,17,16,18,19,9,7,8,2,3,5,1,6,4/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,20.2,21.2,22.2,24.2,25.2/rA:38NN2N2N2N2N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;s4;;;;;s1;s10;s10;s11s12;s11s13;s2s3s10;s6;s2s5s7;s3s5s8;s17;s17;s20;s21;s22s23;s9s20;s12;s13;s14;s15;s1;s21;s22;s23;s24;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469467 0.000000 6.485829 2.428973 0.000000 1.358316 7.486426 7.127523 0.000000 8.486244 2.446219 2.446317 9.312558 0.000000 2.201364 8.638694 8.418606 1.317050 10.558834 0.000000 8.723864 2.341885 4.105378 9.796123 2.341383 10.913907 0.000000 8.747103 4.105269 2.341746 9.265737 2.341537 10.577141 4.680819 0.000000 5.247699 11.542934 11.731688 4.838864 13.692080 3.553581 13.667808 13.973931 0.000000 4.243685 2.442461 2.442564 5.122181 4.242671 6.335160 4.784135 4.784097 9.462999 0.000000 1.409135 5.101901 5.100072 2.423806 7.077799 3.537298 7.389466 7.386891 6.647121 2.835130 0.000000 3.716164 2.838915 3.742374 4.867045 5.111089 5.915304 5.018129 6.052963 8.705873 1.419800 2.445897 0.000000 3.741459 3.744760 2.842343 4.286339 5.114387 5.582917 6.055676 5.021406 8.953156 1.421434 2.438915 2.447591 0.000000 2.427607 4.243171 4.895576 3.692484 6.483846 4.619311 6.394239 7.236984 7.302998 2.453020 1.421775 1.404257 2.823007 0.000000 2.473570 4.902356 4.245928 2.884628 6.488238 4.186859 7.243861 6.395245 7.600780 2.459919 1.421434 2.834036 1.403601 2.463462 0.000000 5.726083 1.371380 1.371164 6.578710 2.760218 7.808613 3.565841 3.565549 10.939530 1.482454 4.317582 2.519519 2.522237 3.809584 3.814942 0.000000 3.502834 9.787344 9.305349 2.303136 11.560260 1.421667 12.099226 11.342576 3.597845 7.407652 4.721230 7.156666 6.472999 5.926170 5.077460 8.848881 0.000000 7.816756 1.377019 2.735109 8.789148 1.371440 9.969592 1.370309 3.555191 12.916534 3.678854 6.434020 4.215043 4.839642 5.619177 6.106676 2.317502 11.082199 0.000000 7.829676 2.734970 1.377165 8.502157 1.371332 9.789879 3.555002 1.370343 13.076606 3.678973 6.432737 4.836816 4.218606 6.100746 5.622167 2.317379 10.682114 2.298939 0.000000 4.612885 11.039363 10.685048 3.588140 12.899829 2.412321 13.323328 12.754377 2.634555 8.704909 5.938565 8.327597 7.844622 7.022937 6.442198 10.166140 1.432425 12.360303 12.062113 0.000000 4.149751 9.939063 9.108129 2.794405 11.471776 2.529818 12.279762 10.967675 4.943838 7.501316 5.096166 7.518962 6.367425 6.448440 5.052431 8.859934 1.423199 11.158744 10.466145 2.461129 0.000000 5.915923 12.258073 11.724975 4.772226 14.011898 3.728516 14.567311 13.695415 3.539136 9.876948 7.182723 9.607749 8.908668 8.342148 7.523705 11.312646 2.471187 13.552709 13.098779 1.421106 2.833997 0.000000 5.550340 11.269996 10.305529 4.197761 12.705274 3.791865 13.611769 12.048935 5.462491 8.827791 6.493745 8.906208 7.635645 7.853245 6.368687 10.149390 2.454064 12.460277 11.643289 2.828571 1.406144 2.445177 0.000000 6.306688 12.364403 11.556957 5.016600 13.925377 4.264713 14.701677 13.375868 4.892911 9.933508 7.420619 9.865075 8.820317 8.705302 7.495098 11.307506 2.846794 13.600465 12.911018 2.453325 2.453816 1.408129 1.418510 0.000000 4.766629 11.213600 11.166724 4.088453 13.247220 2.771996 13.421130 13.345450 1.195865 9.005454 6.171466 8.407368 8.340822 7.028705 6.951497 10.487505 2.492740 12.571841 12.532397 1.439287 3.783465 2.471460 4.267799 3.763040 0.000000 4.605007 2.460976 4.067690 5.835311 4.897543 6.799307 4.329633 6.241700 9.351068 2.164614 3.445543 1.093514 3.430591 2.180024 3.927301 2.708961 8.096007 3.785036 4.924944 9.202219 8.541343 10.520844 9.937231 10.850859 9.162853 0.000000 4.644190 4.066944 2.461258 4.971222 4.897801 6.288098 6.241374 4.330507 9.758430 2.163356 3.439029 3.428680 1.093775 3.916476 2.177212 2.708113 7.012100 4.924673 3.785731 8.424841 6.693705 9.377651 7.857694 9.131716 9.059265 4.317041 0.000000 2.650031 4.887009 5.870337 4.007681 7.249405 4.666697 6.846585 8.201117 6.866916 3.446824 2.187396 2.172699 3.919887 1.096886 3.456906 4.690580 6.060816 6.251758 7.006947 6.986721 6.799365 8.367902 8.198595 8.900787 6.768226 2.518869 5.013356 0.000000 2.713279 5.878846 4.897837 2.569507 7.259867 3.868114 8.210004 6.857769 7.407541 3.454940 2.177691 3.926447 2.179374 3.449190 1.092501 4.699900 4.486879 7.016299 6.262867 5.905886 4.214897 6.851674 5.458894 6.667287 6.616683 5.019774 2.529219 4.353714 0.000000 1.033416 6.864689 7.192872 2.046891 9.033123 2.315500 9.020883 9.500745 4.679819 4.834584 2.130580 4.030031 4.567454 2.631128 3.407260 6.294929 3.734969 8.237492 8.498494 4.583355 4.666345 5.972465 6.021897 6.580088 4.419039 4.743998 5.539841 2.405362 3.742063 0.000000 3.816839 9.114298 8.131703 2.504198 10.525601 2.782444 11.454559 9.927159 5.766697 6.672781 4.504016 6.847879 5.457339 5.911389 4.214282 7.974052 2.171920 10.287502 9.476081 3.447030 1.093660 3.927613 2.180934 3.450089 4.660425 7.907782 5.691877 6.418939 3.279534 4.539025 0.000000 6.787041 13.201191 12.756206 5.725937 15.016012 4.586071 15.492426 14.756423 3.483477 10.847703 8.104232 10.501123 9.928044 9.195981 8.533890 12.298352 3.456752 14.513688 14.132164 2.174276 3.928191 1.094248 3.442827 2.180135 2.678613 11.374667 10.432054 9.129465 7.903156 6.724401 5.021769 0.000000 6.230533 11.548294 10.366888 4.876179 12.800825 4.690915 13.880165 11.948334 6.557849 9.116422 7.012296 9.355512 7.835140 8.413869 6.672896 10.355227 3.444648 12.672174 11.665413 3.924061 2.168502 3.435775 1.095492 2.180056 5.363274 10.418463 7.906172 8.870110 5.670967 6.818654 2.511404 4.347410 0.000000 7.393019 13.382930 12.485422 6.091674 14.877746 5.358985 15.723416 14.229583 5.701932 10.945180 8.483270 10.924187 9.791796 9.783544 8.494151 12.295776 3.941351 14.599249 13.826318 3.445044 3.444034 2.172881 2.184988 1.094563 4.642262 11.920746 10.040669 9.993540 7.621617 7.674421 4.354544 2.513612 2.512730 0.000000 8.498743 2.510308 4.678578 9.655569 3.263934 10.700104 1.016511 5.574151 13.265170 4.855220 7.231775 4.793819 6.222277 6.098753 7.284008 3.868889 11.949649 2.064466 4.360552 13.110969 12.247090 14.401258 13.610386 14.632290 13.102221 3.939500 6.574492 6.399598 8.308505 8.683342 11.486327 15.285239 13.956344 15.677977 0.000000 9.706804 3.267859 4.692358 10.752619 2.518708 11.890164 1.016613 4.783859 14.678514 5.689983 8.358017 6.012339 6.900303 7.396488 8.140639 4.380534 13.054342 2.067555 3.873765 14.296228 13.190045 15.524728 14.505446 15.623239 14.419287 5.345297 6.980628 7.862800 9.073069 10.025678 12.337571 16.461846 14.734879 16.633513 1.775540 0.000000 8.530858 4.677992 2.509592 8.908400 3.263870 10.225397 5.573888 1.016501 13.694908 4.854597 7.227591 6.219359 4.796306 7.275680 6.097695 3.867989 10.884190 4.360385 2.064259 12.310310 10.400140 13.175717 11.412785 12.769380 12.995270 6.574495 3.940069 8.299945 6.410216 9.358129 9.335577 14.251391 11.241164 13.580986 6.416912 5.754007 0.000000 9.727699 4.692481 3.267824 10.273074 2.519103 11.582679 4.784127 1.016602 14.963288 5.690056 8.355815 6.897561 6.015685 8.134309 7.397762 4.380436 12.358225 3.874235 2.067629 13.768983 11.981434 14.711903 13.054101 14.386027 14.349101 6.980969 5.346159 9.063904 7.873979 10.458495 10.938139 15.773019 12.936410 15.233060 5.754438 4.668648 1.775669 0.000000 C16H13N9 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 0 318.23149999999976 AuxInfo=1/0/N:24,23,22,21,12,13,14,15,25,10,20,11,17,16,18,19,9,7,8,2,3,5,1,6,4/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,20.2,21.2,22.2,24.2,25.2/rA:38NN2N2N2N2N2NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;s4;;;;;s1;s10;s10;s11s12;s11s13;s2s3s10;s6;s2s5s7;s3s5s8;s17;s17;s20;s21;s22s23;s9s20;s12;s13;s14;s15;s1;s21;s22;s23;s24;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6794308 0.0619724 0.0567949 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= 15576 NPrTT= 81567 LenC2= 11232 LenP2D= 35216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.22D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 254 254 254 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1108.44369676078 -1108.46637061487 -0.022673854099 -1103.98472723834 4.481643376536 -1108.43973120250 -4.455003964161 -1108.60150601757 -0.161774815075 -1108.71189989084 -0.110393873267 -1108.74988348289 -0.037983592044 -1108.80755214930 -0.057668666410 -1108.81202342227 -0.004471272971 -1108.81315112974 -0.001127707471 -1108.81323742183 -0.000086292095 -1108.81325049674 -0.000013074905 -1108.81325689576 -0.000006399024 -1108.81320912613 0.000047769633 -1108.81321117077 -0.000002044640 -1108.81320961872 0.000001552046 -1108.81321430206 -0.000004683334 -1108.81321480723 -0.000000505172 -1108.81321484499 -0.000000037759 -1108.81321484598 -0.000000000989 -1108.81321484607 -0.000000000098 -1108.81321484611 -0.000000000037 -1108.81321485 22 1.103592562496e+03 -6.183109799521e+03 2.170242985350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 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= 600000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.52D+03 4.47D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 5.74D+02 6.04D+00. 114 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.41D+00 1.42D-01. 114 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.72D-03 9.45D-03. 104 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 7.40D-07 8.49D-05. 27 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.04D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 6.96D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 589 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 627.649 17.038 282.305 0.528 -0.023 90.595 1108.023 45.813 652.389 1.736 0.018 136.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4027.300S 2018-04-15T18:59:11.000+02:00 -14.09456 -14.08448 -14.04197 -14.02463 -14.02456 -14.00862 -13.99778 -13.99503 -13.99500 -10.01361 -10.01360 -9.98196 -9.97127 -9.96391 -9.95474 -9.94360 -9.93233 -9.92964 -9.92661 -9.92464 -9.92221 -9.92057 -9.91614 -9.91532 -9.91417 -1.00842 -0.94766 -0.87898 -0.87773 -0.85125 -0.83104 -0.80493 -0.80164 -0.78555 -0.78180 -0.73027 -0.71205 -0.69067 -0.68788 -0.64604 -0.61042 -0.60670 -0.59086 -0.58285 -0.56244 -0.54860 -0.52908 -0.51657 -0.51080 -0.49649 -0.48534 -0.47985 -0.45121 -0.43651 -0.42974 -0.42917 -0.42193 -0.42067 -0.41193 -0.40366 -0.40324 -0.39642 -0.38504 -0.37117 -0.36393 -0.34664 -0.34136 -0.33933 -0.33694 -0.33295 -0.31935 -0.31166 -0.31019 -0.30744 -0.29528 -0.28797 -0.28330 -0.24344 -0.24016 -0.23847 -0.22257 -0.21620 -0.21386 -0.21361 -0.21237 -0.19537 -0.11696 -0.07837 -0.07630 -0.05008 -0.03429 -0.02864 -0.00562 -0.00280 0.02930 0.05278 0.06178 0.06591 0.07079 0.08106 0.09309 0.10436 0.10976 0.11187 0.11528 0.11705 0.11735 0.12292 0.13723 0.14220 0.14881 0.15242 0.16019 0.16533 0.16744 0.18172 0.18501 0.19309 0.19681 0.20525 0.20829 0.22676 0.23852 0.23954 0.24923 0.25388 0.25673 0.26054 0.26483 0.26846 0.26920 0.27479 0.27825 0.28799 0.29532 0.30737 0.31003 0.31166 0.31257 0.31858 0.32063 0.32604 0.32967 0.33249 0.33493 0.34579 0.34797 0.36102 0.36311 0.36366 0.36612 0.36907 0.38025 0.38230 0.38368 0.39087 0.39356 0.39428 0.39792 0.40387 0.41711 0.42107 0.42336 0.42458 0.42702 0.43411 0.43470 0.44341 0.44390 0.45041 0.46407 0.46628 0.47339 0.47556 0.49047 0.49502 0.50222 0.51070 0.52703 0.53431 0.55061 0.56097 0.56543 0.57888 0.57933 0.58464 0.59991 0.60213 0.60787 0.61309 0.62883 0.63285 0.63904 0.64173 0.65141 0.65972 0.66959 0.68594 0.69447 0.70515 0.71297 0.71917 0.71987 0.74709 0.76078 0.79430 0.80050 0.80973 0.82696 0.85397 0.85919 0.85998 0.87216 0.90817 0.91351 0.91961 0.92361 0.92512 0.93462 0.95041 0.95586 0.97033 0.97975 0.99223 1.00407 1.02433 1.05233 1.08072 1.08535 1.11307 1.11956 1.13219 1.15116 1.17835 1.19377 1.19744 1.22272 1.26053 1.27609 1.28914 1.30652 1.34313 1.36200 1.37429 1.38716 1.43451 1.44473 1.48475 1.49894 1.52993 1.54437 22.25448 22.28616 22.43602 22.45308 22.50707 22.51050 22.55496 22.56828 22.58702 22.61292 22.65224 22.67033 22.68347 22.72179 22.75399 22.77808 31.36913 31.44329 31.45243 31.49496 31.50700 31.50925 31.53136 31.56498 31.58739 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 N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.396501 -0.130668 -0.129617 -0.011251 -0.116652 -0.140591 -0.581615 -0.581488 -0.029505 0.317044 0.489365 -0.337041 -0.337229 -0.428118 -0.377624 0.035012 0.019222 0.023874 0.023875 0.286943 -0.289150 -0.352472 -0.203838 -0.231724 -0.219258 0.278132 0.277747 0.228970 0.261504 0.321742 0.265903 0.259021 0.233848 0.238778 0.333308 0.333447 0.333221 0.333385 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 N N N N N N N N N C C C C C C C C C C C C C C C C -0.074759 -0.130668 -0.129617 -0.011251 -0.116652 -0.140591 0.085140 0.085118 -0.029505 0.317044 0.489365 -0.058909 -0.059482 -0.199148 -0.116120 0.035012 0.019222 0.023874 0.023875 0.286943 -0.023247 -0.093452 0.030011 0.007054 -0.219258 0.00000 -1.83171001e+00 1.58933116e+00 -3.61009409e-02 6.27649060e+02 1.70376207e+01 2.82304537e+02 5.27685637e-01 -2.27056963e-02 9.05949274e+01 -5.1208 -3.6060 -0.0005 0.0005 0.0008 1.9408 12.5541 21.4406 30.9087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6145 21.4346 30.8974 51.5811 65.0285 82.2491 110.5179 111.2482 139.7407 183.7766 184.2494 190.6290 196.1606 196.6658 202.3641 294.8402 303.8217 325.8900 345.7560 353.4459 383.7956 387.4874 413.0283 477.0930 481.5653 490.3358 502.3018 514.7592 518.5772 521.6439 548.5906 549.0759 565.2196 568.1270 579.9958 599.5646 622.4345 643.4722 669.1585 680.2769 715.4663 747.2191 753.2128 754.8612 762.0338 777.2413 809.1083 813.0704 842.1062 866.8866 868.1707 892.8854 907.4140 917.9543 968.4889 985.2701 989.8995 990.0220 997.8654 1003.9382 1006.8098 1034.4712 1090.6596 1110.2541 1128.3622 1161.2711 1167.2187 1172.4017 1185.3662 1192.5080 1218.5687 1252.6702 1265.1588 1275.5084 1301.7073 1343.8934 1373.0203 1378.7577 1380.9562 1411.6351 1427.5173 1431.5908 1468.2878 1472.3955 1485.5020 1509.0512 1518.1303 1527.1585 1572.5355 1587.5913 1594.7364 1597.3882 1616.2986 1629.1977 2179.6121 3127.7538 3138.5494 3153.4120 3163.2144 3169.2256 3172.9687 3178.0070 3184.8243 3377.8211 3555.0235 3556.6832 3715.7461 3716.0700 6.4247 6.2743 6.5896 4.0516 5.7580 7.8862 6.7109 5.7309 7.3993 6.3906 7.8923 6.4906 4.9679 6.0828 6.6862 6.5095 3.4308 4.6752 5.8585 5.2895 4.4048 5.2544 2.9746 8.6007 1.1990 1.2955 6.1697 3.1101 3.0227 4.0726 1.0449 1.0469 7.3033 4.2270 7.8779 7.0064 6.9471 6.9012 6.4566 4.4922 11.6135 1.3236 6.3216 4.6398 3.3102 1.3372 7.4081 5.9226 1.3187 5.1253 1.6799 1.4618 9.0347 4.9605 1.3812 2.4676 3.6841 1.3672 1.3402 1.3448 2.2742 2.1724 2.7368 1.3959 2.4516 1.6560 2.1411 1.2276 1.6551 2.9311 3.3821 5.9274 2.0821 1.6963 1.3774 6.6739 5.1597 7.2489 7.4688 6.2567 2.8962 2.9208 2.5385 4.8730 2.0359 2.3008 3.9763 3.0315 7.0829 5.6105 5.9775 1.4775 4.0198 2.5039 12.6342 1.0901 1.0863 1.0903 1.0885 1.0948 1.0942 1.0998 1.0962 1.0746 1.0440 1.0445 1.1058 1.1058 0.0005 0.0017 0.0037 0.0064 0.0143 0.0314 0.0483 0.0418 0.0851 0.1272 0.1579 0.1390 0.1126 0.1386 0.1613 0.3334 0.1866 0.2925 0.4126 0.3893 0.3823 0.4648 0.2990 1.1534 0.1638 0.1835 0.9172 0.4855 0.4789 0.6529 0.1853 0.1860 1.3747 0.8038 1.5614 1.4839 1.5858 1.6836 1.7034 1.2248 3.5026 0.4354 2.1131 1.5577 1.1326 0.4760 2.8574 2.3068 0.5510 2.2693 0.7460 0.6866 4.3830 2.4627 0.7633 1.4114 2.1270 0.7895 0.7863 0.7986 1.3582 1.3697 1.9181 1.0138 1.8391 1.3158 1.7187 0.9941 1.3702 2.4558 2.9589 5.4801 1.9636 1.6260 1.3751 7.1016 5.7310 8.1190 8.3919 7.3459 3.4773 3.5268 3.2244 6.2243 2.6470 3.0870 5.3994 4.1656 10.3196 8.3317 8.9567 2.2212 6.1873 3.9157 35.3635 6.2832 6.3048 6.3881 6.4173 6.4789 6.4907 6.5447 6.5512 7.2240 7.7739 7.7845 8.9955 8.9968 1.4613 0.2121 0.7459 0.8730 0.1087 5.1461 2.2666 3.1273 0.2924 7.8778 0.3474 2.9098 1.3182 1.3141 12.8605 0.3509 2.2876 1.1978 5.3165 10.8765 0.0462 21.4280 0.0004 0.5628 5.6446 445.8850 8.5095 113.5812 58.2957 0.5211 2.6182 5.0233 3.8543 2.5648 0.1132 7.2553 23.2067 6.6025 3.5202 0.0154 0.0012 72.8743 24.5105 0.0957 16.3570 67.0611 77.1507 1.0389 13.8732 22.3774 50.9936 0.3588 10.1206 0.3661 3.8378 1.2832 0.5654 0.2489 0.1851 0.0122 2.6605 4.9656 43.0596 11.5357 0.3098 69.5166 130.8459 50.6068 49.7228 14.4483 19.0475 10.4892 400.0980 146.6930 0.8935 769.0004 90.8758 249.0699 139.5153 29.8357 72.7956 7.1239 308.8661 798.4233 334.4676 108.8878 468.5026 86.2178 1.5745 3.5622 4.9345 663.2770 429.9543 140.4255 37.5501 13.2964 3.3642 7.6643 0.7494 10.8251 3.0441 21.9416 3.5728 13.6353 143.8694 119.4772 27.2089 68.0966 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 0.25 0.00 0.01 0.35 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 -0.20 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 -0.30 0.00 0.00 0.18 0.00 -0.01 -0.31 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 0.31 0.00 0.00 0.28 0.00 0.00 -0.18 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 -0.01 0.31 0.00 0.00 -0.05 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 -0.16 0.00 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