Gaussian 09 GINC-KIMIK2069 CBGUSER 000281095 EM64L-G09RevD.01 24-Mar-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 260.20869999999985 0 1 AuxInfo=1/0/N:13,21,18,19,20,16,17,14,15,11,12,7,9,10,6,5,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s2;s5;s1s5;s1s2s4;s3;s9;s6;s6;s9;s10;s10;s11;s12;s16s17;s14;s15;s19s20;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14962.inp" -scrdir="/scratch/" chk=000281095.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 000281095 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 14 14 14 14 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 1 1 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 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 1.0078250 1.0078250 2 2 2 2 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 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 (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 1 1 1 2 2 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 3 7 8 5 8 9 8 35 36 6 7 11 12 22 10 13 14 15 16 23 17 24 25 26 27 19 28 20 29 18 30 18 31 32 21 33 21 34 37 1.3626 1.4234 1.4369 1.413 1.3563 1.3039 1.404 1.0171 1.0166 1.4632 1.3912 1.406 1.4066 1.0682 1.4928 1.4934 1.4033 1.4019 1.3971 1.0875 1.396 1.0926 1.1023 1.1001 1.1009 1.3968 1.0886 1.3982 1.0903 1.3983 1.0883 1.399 1.0887 1.0879 1.3995 1.0891 1.3981 1.0893 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 5 1 8 8 35 2 2 6 5 5 11 1 1 5 1 1 2 3 3 10 9 9 14 6 6 16 6 6 17 9 9 9 25 25 26 10 10 19 10 10 20 11 11 18 12 12 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 7 8 8 8 9 35 36 36 6 7 7 11 12 12 5 22 22 2 4 4 10 13 13 14 15 15 16 23 23 17 24 24 25 26 27 26 27 27 19 28 28 20 29 29 18 30 30 18 31 31 17 32 32 21 33 33 21 34 34 20 37 37 132.5233 120.9493 106.3161 106.7091 125.4006 113.6213 114.8888 112.5541 121.197 110.4499 128.353 120.2352 120.2222 119.5425 106.4809 123.5444 129.967 110.0437 123.4282 126.2147 114.5132 129.4423 116.0444 119.4949 120.1939 120.308 120.0283 120.1908 119.7786 120.0528 119.4882 120.4583 111.7383 111.615 112.0672 107.8033 106.4505 106.8607 119.6363 120.1906 120.1718 119.6515 120.0123 120.3354 120.2535 119.802 119.9443 120.2451 119.7814 119.9735 119.8761 120.0768 120.047 120.189 119.8567 119.9542 120.1743 119.7835 120.0419 120.0391 119.9491 120.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 8 8 3 3 7 7 8 8 5 5 1 1 35 35 36 36 2 2 7 7 2 2 6 6 5 5 12 12 5 5 11 11 3 3 13 13 3 3 3 10 10 10 9 9 15 15 9 9 14 14 6 6 23 23 6 6 24 24 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 3 3 7 7 7 7 8 8 8 8 5 5 8 8 9 9 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 9 9 5 22 5 22 2 4 2 4 6 7 1 4 10 13 1 2 1 2 11 12 11 12 1 22 1 22 16 23 16 23 17 24 17 24 14 15 14 15 25 26 27 25 26 27 19 28 19 28 20 29 20 29 18 30 18 30 18 31 18 31 21 33 21 33 21 34 21 34 17 32 17 32 16 32 16 32 20 37 20 37 19 37 19 37 20.6406 -165.4232 174.7391 -4.3437 0.1557 -178.9271 -175.4263 10.6499 -0.0793 -174.0032 -179.742 0.1324 -0.0293 173.6846 179.7821 -0.0994 -163.9633 23.1164 -32.3278 154.7519 -158.152 21.9856 21.9981 -157.8643 -0.1804 178.8221 179.6826 -1.3149 -179.4242 1.1317 0.4391 -179.005 179.4454 -0.8757 -0.4179 179.261 119.1132 -61.5312 -60.9886 118.367 45.2141 -75.5857 164.5945 -134.6659 104.5343 -15.2855 179.0573 -1.355 -0.2975 179.2901 -178.8548 1.4744 0.4955 -179.1753 -0.1381 -179.9842 179.3083 -0.5378 0.0954 -179.9708 -179.5804 0.3534 -0.0842 179.7971 -179.6719 0.2094 -0.3128 179.8689 179.357 -0.4614 -0.187 179.9684 179.659 -0.1857 0.2084 -179.9469 -179.7253 0.1194 0.2662 -179.8849 -179.615 0.2339 -0.0662 -179.9151 179.7516 -0.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10392 LenP2D= 33009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.22D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00260 0.00623 0.00788 0.01352 0.01452 0.01544 0.01650 0.01707 0.01756 0.01807 0.01835 0.01954 0.02003 0.02059 0.02074 0.02082 0.02100 0.02103 0.02107 0.02108 0.02109 0.02113 0.02116 0.02120 0.02123 0.02126 0.02139 0.02214 0.03592 0.04307 0.05408 0.07177 0.07424 0.14858 0.15592 0.15756 0.15986 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16012 0.16035 0.16078 0.16149 0.16261 0.16431 0.19936 0.21978 0.22000 0.22007 0.22028 0.23274 0.23507 0.23801 0.24128 0.24871 0.25024 0.25158 0.25686 0.25964 0.30686 0.33244 0.33502 0.33672 0.33870 0.34519 0.34765 0.34859 0.34904 0.34923 0.34959 0.34995 0.35039 0.35094 0.35128 0.35292 0.36677 0.37143 0.37539 0.39500 0.40709 0.41360 0.41591 0.41693 0.42046 0.42466 0.44827 0.44928 0.44952 0.45311 0.45362 0.45649 0.45830 0.45914 0.46039 0.46244 0.49540 0.51628 0.52323 0.62021 0.79147 RFO step: Lambda=-6.57842125D-09. 1 2 0.00080403 0.00000028 0.00000040 0.00000034 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 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 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 2.61309 2.70488 2.68564 2.69365 2.52698 2.50228 2.58842 1.91645 1.92273 2.77895 2.63292 2.68943 2.68782 2.04174 2.82245 2.87492 2.68906 2.69303 2.66352 2.07228 2.66527 2.06793 2.08871 2.08978 2.07682 2.66846 2.07011 2.66146 2.06762 2.67607 2.07143 2.67405 2.07130 2.07079 2.67025 2.07038 2.67613 2.07074 2.07020 2.38959 2.04283 1.85076 1.84133 2.17879 2.07847 2.06616 2.13688 2.10221 1.93472 2.24625 2.12867 2.08382 2.07070 1.84369 2.14993 2.28949 1.95426 2.09689 2.23203 1.99759 2.20088 2.08461 2.11926 2.10094 2.06297 2.10601 2.09424 2.08293 2.10456 2.05955 2.11908 1.92684 1.95244 1.93937 1.88510 1.86754 1.88958 2.10889 2.10059 2.07325 2.11031 2.06768 2.10505 2.09973 2.09004 2.09342 2.10123 2.08898 2.09297 2.08414 2.09818 2.10087 2.10058 2.08749 2.09511 2.10004 2.08985 2.09325 2.08355 2.09955 2.10008 -0.01334 3.12500 -3.13872 0.01453 0.00588 -3.12405 3.13746 -0.00553 -0.00644 3.13375 3.13800 -0.00019 0.00414 -3.13592 3.12421 -0.00140 -3.12612 0.01383 -0.04511 3.09484 3.13033 -0.01154 -0.01534 3.12598 -0.00367 3.12495 -3.14150 -0.01288 3.13972 -0.00331 -0.00160 3.13855 -3.13982 0.00153 0.00152 -3.14033 2.68346 -0.45178 -0.47297 2.67498 1.00040 -1.09938 3.06964 -2.12449 2.05892 -0.05525 -3.12792 -0.01924 0.00745 3.11613 3.13312 -0.02610 -0.00231 3.12165 0.00066 3.14146 -3.13951 0.00129 -0.00049 3.14131 3.14137 -0.00002 -0.00860 3.12975 -3.11779 0.02057 -0.00171 3.12831 -3.12529 0.00472 0.00040 3.14130 -3.14040 0.00050 -0.00049 -3.14138 3.14090 0.00000 0.00442 -3.13256 -3.13392 0.01228 0.00069 3.13767 -3.12930 0.00768 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 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0.00003 -0.00001 -0.00008 -0.00013 -0.00016 -0.00006 0.00009 0.00014 0.00019 0.00014 0.00007 0.00002 -0.00012 -0.00017 -0.00015 -0.00015 -0.00026 -0.00027 0.00001 -0.00032 0.00012 -0.00021 -0.00002 -0.00005 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00002 0.00011 0.00013 0.00015 0.00018 -0.00123 -0.00125 -0.00126 -0.00128 -0.00130 -0.00131 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00005 0.00000 -0.00003 0.00002 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 2.61316 2.70486 2.68559 2.69360 2.52702 2.50230 2.58840 1.91645 1.92271 2.77896 2.63294 2.68942 2.68781 2.04172 2.82243 2.87487 2.68906 2.69303 2.66353 2.07228 2.66528 2.06793 2.08870 2.08979 2.07682 2.66846 2.07011 2.66145 2.06763 2.67607 2.07142 2.67405 2.07130 2.07079 2.67025 2.07039 2.67615 2.07074 2.07020 2.38965 2.04277 1.85077 1.84132 2.17877 2.07841 2.06624 2.13686 2.10223 1.93473 2.24622 2.12866 2.08382 2.07071 1.84368 2.14997 2.28946 1.95426 2.09698 2.23194 1.99758 2.20090 2.08460 2.11919 2.10101 2.06297 2.10601 2.09425 2.08292 2.10455 2.05956 2.11908 1.92683 1.95245 1.93941 1.88511 1.86750 1.88956 2.10889 2.10060 2.07324 2.11032 2.06769 2.10505 2.09973 2.09004 2.09342 2.10123 2.08898 2.09297 2.08414 2.09818 2.10086 2.10059 2.08748 2.09511 2.10004 2.08984 2.09325 2.08354 2.09956 2.10008 -0.01256 3.12562 -3.13884 0.01472 0.00592 -3.12371 3.13749 -0.00554 -0.00653 3.13363 3.13784 -0.00025 0.00423 -3.13579 3.12440 -0.00126 -3.12605 0.01385 -0.04524 3.09467 3.13018 -0.01169 -0.01560 3.12571 -0.00366 3.12464 -3.14138 -0.01309 3.13970 -0.00335 -0.00162 3.13851 -3.13981 0.00155 0.00152 -3.14031 2.68356 -0.45165 -0.47281 2.67516 0.99917 -1.10063 3.06838 -2.12577 2.05761 -0.05655 -3.12790 -0.01922 0.00744 3.11613 3.13310 -0.02616 -0.00231 3.12162 0.00068 3.14146 -3.13947 0.00132 -0.00047 3.14132 3.14136 -0.00003 -0.00859 3.12978 -3.11779 0.02058 -0.00171 3.12831 -3.12526 0.00475 0.00040 3.14129 -3.14038 0.00052 -0.00050 -3.14139 3.14089 0.00000 0.00441 -3.13256 -3.13394 0.01227 0.00070 3.13767 -3.12930 0.00767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003834 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117863e-08 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 1 1 1 2 2 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 3 7 8 5 8 9 8 35 36 6 7 11 12 22 10 13 14 15 16 23 17 24 25 26 27 19 28 20 29 18 30 18 31 32 21 33 21 34 37 1.3828 1.4314 1.4212 1.4254 1.3372 1.3242 1.3697 1.0141 1.0175 1.4706 1.3933 1.4232 1.4223 1.0804 1.4936 1.5213 1.423 1.4251 1.4095 1.0966 1.4104 1.0943 1.1053 1.1059 1.099 1.4121 1.0955 1.4084 1.0941 1.4161 1.0962 1.415 1.0961 1.0958 1.413 1.0956 1.4161 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 3 3 7 5 1 8 8 35 2 2 6 5 5 11 1 1 5 1 1 2 3 3 10 9 9 14 6 6 16 6 6 17 9 9 9 25 25 26 10 10 19 10 10 20 11 11 18 12 12 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 7 8 8 8 9 35 36 36 6 7 7 11 12 12 5 22 22 2 4 4 10 13 13 14 15 15 16 23 23 17 24 24 25 26 27 26 27 27 19 28 28 20 29 29 18 30 30 18 31 31 17 32 32 21 33 33 21 34 34 20 37 37 136.9137 117.0455 106.0406 105.5005 124.8353 119.0876 118.3825 122.4341 120.448 110.8513 128.7004 121.9636 119.394 118.6424 105.6354 123.1822 131.1782 111.9708 120.1431 127.886 114.4535 126.1009 119.4394 121.4245 120.3748 118.1997 120.6656 119.9911 119.3433 120.5823 118.0033 121.4145 110.3995 111.8667 111.1177 108.0082 107.002 108.2648 120.8305 120.355 118.7883 120.912 118.4696 120.6106 120.3059 119.7502 119.9439 120.3916 119.6898 119.9186 119.4122 120.217 120.3708 120.3545 119.6046 120.0407 120.3232 119.7394 119.9341 119.3785 120.2955 120.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 8 3 3 8 8 3 3 7 7 8 8 5 5 1 1 35 35 36 36 2 2 7 7 2 2 6 6 5 5 12 12 5 5 11 11 3 3 13 13 3 3 3 10 10 10 9 9 15 15 9 9 14 14 6 6 23 23 6 6 24 24 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 3 3 7 7 7 7 8 8 8 8 5 5 8 8 9 9 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 9 9 5 22 5 22 2 4 2 4 6 7 1 4 10 13 1 2 1 2 11 12 11 12 1 22 1 22 16 23 16 23 17 24 17 24 14 15 14 15 25 26 27 25 26 27 19 28 19 28 20 29 20 29 18 30 18 30 18 31 18 31 21 33 21 33 21 34 21 34 17 32 17 32 16 32 16 32 20 37 20 37 19 37 19 -0.7645 179.0493 -179.8356 0.8327 0.337 -178.9947 179.7632 -0.3167 -0.3692 179.5509 179.7944 -0.0107 0.2372 -179.6752 179.0042 -0.0801 -179.1135 0.7926 -2.5848 177.3213 179.3545 -0.6609 -0.879 179.1056 -0.2102 179.0467 -179.9948 -0.738 179.8928 -0.1895 -0.0919 179.8258 -179.8982 0.0874 0.0869 -179.9275 153.7507 -25.885 -27.0989 153.2653 57.3185 -62.9901 175.8774 -121.7242 117.9671 -3.1653 -179.2167 -1.1025 0.4266 178.5409 179.5147 -1.4955 -0.1326 178.8572 0.0377 179.9922 -179.8805 0.074 -0.0279 179.984 179.987 -0.0012 -0.493 179.3216 -178.6363 1.1783 -0.0979 179.2387 -179.066 0.2705 0.0229 179.9831 -179.9315 0.0287 -0.0278 -179.9879 179.9603 0.0002 0.2535 -179.4826 -179.5603 0.7036 0.0394 179.7754 -179.2959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20869999999985 AuxInfo=1/0/N:13,21,18,19,20,16,17,14,15,11,12,7,9,10,6,5,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s2;s5;s1s5;s1s2s4;s3;s9;s6;s6;s9;s10;s10;s11;s12;s16s17;s14;s15;s19s20;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289095 0.000000 1.362603 3.567963 0.000000 2.501664 2.461835 2.919149 0.000000 2.255007 1.412985 3.599814 3.588925 0.000000 3.690257 2.505890 5.008411 4.917250 1.463239 0.000000 1.423350 2.303422 2.550360 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6.700129 7.751042 7.929825 6.477351 7.678994 5.374734 6.763404 4.575991 6.243036 6.298988 7.143335 7.592334 4.507114 8.638262 7.081580 8.781513 8.957394 6.566077 0.000000 2.589100 3.309962 2.355263 1.017467 4.233260 5.651486 3.955374 2.058245 3.577067 4.026544 6.735990 6.200243 4.892274 5.353985 3.636804 8.051643 7.610117 8.440980 6.157229 4.741396 5.909211 4.803040 6.705460 5.677423 5.136463 5.165392 5.738915 5.956449 2.820924 8.906740 8.187275 9.523250 7.193605 4.937275 1.780603 0.000000 7.486288 9.541142 6.103652 7.795035 9.723933 11.125427 8.580293 8.240002 5.444464 3.950962 11.587692 12.186089 6.341855 3.444278 3.443179 12.983844 13.520660 13.896011 2.181420 2.184546 1.095504 8.577258 10.951654 12.015935 7.061146 7.032863 5.926390 4.336016 4.352147 13.438200 14.348767 14.969034 2.514176 2.516097 8.560906 6.814659 0.000000 0.9746834 0.1163630 0.1047434 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= 227 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10352 LenP2D= 32839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.58D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 228 228 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -874.841731661216 -874.840283116236 0.001448544980 -875.085212164878 -0.244929048642 -875.115411217013 -0.030199052134 -875.197884255784 -0.082473038771 -875.201423610260 -0.003539354476 -875.201714147954 -0.000290537694 -875.201807808805 -0.000093660851 -875.201818002692 -0.000010193887 -875.201874302522 -0.000056299830 -875.201878724233 -0.000004421711 -875.201876351523 0.000002372711 -875.201879279424 -0.000002927902 -875.201879364307 -0.000000084883 -875.201879366362 -0.000000002055 -875.201879366411 -0.000000000050 -875.201879366447 -0.000000000036 -875.201879366465 -0.000000000018 -875.201879366 18 8.714522255066e+02 -4.952861783492e+03 1.747280828941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. 1.48463950e+00 -4.85896287e-01 4.99714212e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 7 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 1 1 -0.020531798 0.005737374 -0.005530103 0.014590257 0.007245147 -0.009696092 0.010285727 0.016988420 -0.011841900 -0.004683667 -0.006441811 0.018659531 0.007654737 0.002993523 -0.000932788 0.012068112 0.003494786 -0.001605690 -0.005102424 0.006215176 -0.003724486 -0.010476815 -0.007675903 0.001476101 0.010691089 0.001278588 0.002535167 -0.013379103 0.000577336 -0.000686562 0.000530288 -0.004118931 0.003093661 0.000468347 0.007664193 -0.007482987 -0.007348212 -0.015077512 0.001658696 -0.000935086 -0.004496035 0.003861910 -0.002114221 0.003388182 -0.006911128 0.001131806 -0.006617070 0.007656757 -0.006313847 0.003462830 -0.005414035 -0.011175368 -0.003096921 0.001706313 0.005459962 -0.001313648 0.009570271 0.004574130 0.002931402 -0.009221223 0.011208780 0.001289278 0.000885812 0.003593589 -0.008357116 0.005038691 0.004411077 -0.001070874 0.003581619 0.002277019 0.000686512 -0.000367402 -0.003234389 0.000624439 -0.000553164 -0.003203738 -0.001402997 0.004522204 0.002413988 0.002814363 -0.000029416 -0.002596702 -0.001293063 0.004117471 -0.002567256 0.000166614 -0.002020901 -0.001064938 -0.003134842 0.004254291 -0.003764202 0.001463628 -0.002825152 -0.005135033 -0.001637889 0.001284454 0.002346620 -0.000250310 0.003900797 0.002388097 0.000932573 -0.003617966 -0.006985377 0.000541466 -0.004932334 0.009933804 -0.004962675 -0.000549111 0.004584749 0.000451766 0.000138695 0.020531798 0.006273408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.218637548586 -875.218655839409 -0.000018290824 -875.218655855312 -0.000000015903 -875.218655889426 -0.000000034113 -875.218655906660 -0.000000017234 -875.218655908486 -0.000000001826 -875.218655908517 -0.000000000031 -875.218655908527 -0.000000000010 -875.218655909 8 8.708417111728e+02 -4.939145385628e+03 1.740777135859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.085962 -14.047578 -14.013252 -13.973669 -9.993706 -9.966835 -9.930502 -9.926002 -9.923324 -9.918565 -9.917175 -9.916709 -9.915923 -9.915489 -9.913856 -9.908043 -9.897559 -9.897119 -9.895612 -9.894593 -9.888168 -0.970777 -0.882281 -0.830732 -0.796207 -0.771173 -0.762426 -0.703948 -0.691421 -0.685072 -0.673595 -0.663065 -0.647209 -0.597558 -0.569948 -0.555254 -0.545545 -0.534644 -0.524066 -0.509996 -0.483133 -0.469911 -0.456729 -0.447865 -0.436036 -0.424533 -0.418567 -0.405090 -0.401087 -0.400809 -0.398505 -0.390665 -0.382537 -0.374598 -0.363373 -0.359361 -0.350649 -0.339547 -0.326681 -0.318011 -0.312670 -0.309608 -0.298697 -0.288628 -0.276216 -0.256737 -0.247611 -0.236156 -0.220317 -0.215714 -0.214736 -0.201205 -0.161816 -0.087687 -0.047605 -0.042911 -0.025800 -0.014760 0.025416 0.049071 0.061881 0.066285 0.077717 0.086225 0.093646 0.103495 0.110829 0.120107 0.125047 0.127944 0.130808 0.133387 0.136094 0.140499 0.146537 0.151372 0.156987 0.171012 0.171528 0.177498 0.186433 0.190008 0.204519 0.210915 0.212863 0.220632 0.226092 0.232835 0.238678 0.241630 0.263564 0.267074 0.271833 0.273821 0.278538 0.282975 0.293197 0.293958 0.304794 0.309711 0.319293 0.326449 0.330665 0.332461 0.334180 0.334902 0.342566 0.344431 0.357100 0.361011 0.364262 0.365339 0.375522 0.379644 0.382448 0.390741 0.392114 0.394263 0.399570 0.404914 0.407455 0.413815 0.419289 0.420891 0.425074 0.429366 0.433086 0.443779 0.450406 0.452257 0.458919 0.475948 0.478709 0.484308 0.494169 0.498984 0.500879 0.511787 0.544562 0.553736 0.572605 0.578816 0.581269 0.589440 0.596782 0.605723 0.619167 0.630733 0.636207 0.655289 0.657320 0.670605 0.673096 0.685078 0.688862 0.704921 0.718700 0.727342 0.737524 0.775350 0.806412 0.825269 0.858554 0.886997 0.898828 0.907487 0.919509 0.928192 0.937879 0.952941 0.966753 0.973173 0.990913 1.000772 1.009134 1.030371 1.047318 1.065166 1.074721 1.089961 1.101198 1.107717 1.126844 1.134183 1.157176 1.163621 1.189046 1.196026 1.217403 1.245990 1.265710 1.303283 1.319772 1.322910 1.356400 1.409308 1.431342 1.474788 1.485770 1.516298 1.539531 22.292662 22.306700 22.459621 22.504788 22.506113 22.546038 22.569380 22.586783 22.605382 22.618128 22.664896 22.670261 22.678269 22.699845 22.763121 22.768278 22.798460 31.429067 31.479322 31.539669 31.586472 22.045860 22.045839 22.046336 22.046429 15.956370 15.956020 15.954655 15.953852 15.954074 15.954699 15.955714 15.956189 15.955795 15.955106 15.954617 15.954192 15.955477 15.954963 15.956186 15.955852 15.954356 1.927680 1.927121 1.907609 1.657775 1.696263 1.637490 1.723761 1.663718 1.609555 1.542975 1.608312 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2.108522 1.796488 2.198558 1.834087 2.052064 2.354751 1.759482 2.363256 2.003815 2.093713 1.713652 1.965935 1.692563 2.602216 2.508424 2.823043 1.953365 2.318966 2.083476 2.232559 2.638147 2.377601 2.229700 3.219203 2.507955 2.126770 2.315077 2.580144 2.027044 2.003821 2.192482 2.111610 2.527361 2.626348 2.367715 2.722738 2.450677 2.193982 2.740039 2.835054 2.661360 2.861443 2.747997 2.971087 2.834780 3.021225 2.938006 2.908898 2.926748 2.901502 2.872422 2.954401 2.990198 2.702150 2.916364 2.916125 2.665223 2.786994 2.722699 2.632402 2.773739 2.651114 2.738739 2.847802 2.655800 2.749152 2.808059 2.783064 2.927425 2.824642 3.112792 3.111922 3.195509 3.481083 2.918904 3.368569 3.924782 3.680712 57.411763 57.409158 57.402833 57.408305 57.411728 57.406254 57.405751 57.404363 57.398089 57.394799 57.394998 57.396659 57.393385 57.397346 57.391349 57.383966 57.380953 80.090797 80.074784 80.047217 80.068003 8.708417111728D+02 PT8004.400S 2018-03-24T00:37:44.000+01:00 Mulliken charges: 1 1 2 3 4 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15926 0.83098 0.83467 0.71611 0.91450 1.04533 1.09672 0.10300 0.24000 0.32231 1.15973 0.83033 0.87778 0.76685 0.98308 0.98369 0.96336 0.08692 0.21509 0.26746 1.15978 0.83021 0.88690 0.77715 0.84301 1.06538 0.99202 -0.02143 0.25151 0.27029 1.15899 0.83144 0.81568 0.72137 0.99165 1.04700 1.13371 0.17762 0.31240 0.42618 1.17434 0.81388 0.75756 0.44415 0.93419 0.82907 0.82477 -0.09861 0.06650 0.14515 1.17436 0.81386 0.75759 0.43998 0.90612 0.87358 0.82411 -0.09999 -0.10299 0.05449 1.17423 0.81414 0.74328 0.48404 0.82074 0.90567 0.90268 -0.00614 0.19325 0.23529 1.17436 0.81430 0.78163 0.18519 0.89010 0.82675 0.83420 0.11083 0.10390 0.14090 1.17441 0.81404 0.76591 0.38613 0.90304 0.83656 0.81108 -0.03162 0.08802 0.17225 1.17439 0.81390 0.75598 0.45483 0.89205 0.80915 0.89240 -0.12110 0.13653 -0.14621 1.17437 0.81403 0.74979 0.55605 0.92888 0.86812 0.81824 0.10179 0.15479 0.20437 1.17438 0.81401 0.75288 0.55964 0.91344 0.88295 0.81484 0.03699 0.21667 0.22517 1.17417 0.81430 0.72285 0.73136 0.94134 0.89207 0.90962 0.22364 0.19076 0.19493 1.17438 0.81403 0.75170 0.55622 0.91866 0.79604 0.89658 0.05029 0.23945 0.17436 1.17440 0.81401 0.75459 0.55222 0.93209 0.77834 0.89559 0.08679 0.20968 0.16183 1.17441 0.81413 0.75388 0.52264 0.91430 0.87492 0.81611 -0.02603 0.17778 0.21431 1.17441 0.81412 0.75346 0.53238 0.93030 0.86505 0.80907 0.07911 0.09952 0.17494 1.17442 0.81417 0.75497 0.52780 0.93230 0.85995 0.80927 0.13415 0.07820 0.16398 1.17441 0.81413 0.75548 0.52175 0.92112 0.78804 0.89564 0.05205 0.20381 0.10913 1.17442 0.81413 0.75544 0.52363 0.91713 0.78811 0.89951 -0.01308 0.22788 0.13855 1.17443 0.81417 0.75706 0.52775 0.93913 0.78211 0.87774 0.14366 0.19384 0.02488 0.51567 0.22037 0.51874 0.27058 0.51164 0.21065 0.50604 0.24349 0.50573 0.24619 0.51123 0.23878 0.51737 0.26016 0.51376 0.23696 0.51677 0.26294 0.51658 0.26079 0.51630 0.25872 0.51585 0.25569 0.51580 0.25560 0.48857 0.18027 0.48201 0.16589 0.51548 0.25239 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 N N N N 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 H H -0.262880 -0.134305 -0.054832 -0.616052 0.108989 0.358886 -0.267170 0.137834 0.080181 0.338076 -0.370411 -0.390979 -0.795028 -0.371717 -0.359535 -0.236457 -0.232370 -0.249199 -0.235566 -0.225716 -0.234752 0.263965 0.210680 0.277713 0.250467 0.248077 0.249986 0.222472 0.249281 0.220288 0.222634 0.224978 0.228462 0.228600 0.331160 0.352100 0.232136 0.00000 1.62073597e+00 -4.14420633e-01 3.62908104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1195 -1.0534 0.9224 4.3509 -111.4344 -116.2662 -117.9562 3.4787 -1.5261 -13.6097 3.7845 -1.0473 -2.7372 3.4787 -1.5261 -13.6097 54.3983 2.4780 -20.5454 -8.5899 -9.5936 4.3727 28.4606 0.3112 -18.3221 -6.3771 -10289.7838 -855.7372 -724.3259 -2.2075 44.2326 -44.7252 228.6638 48.4384 272.6048 -2174.3096 -2055.8275 -213.7297 -106.5741 -16.3834 -12.3311 0 -875.2186559 8.769E-9 6.58E-6 2.8136874,-0.7786091,-2.0350783,2.5863637,-1.134621,-10.1184514 C01 [X(C17H16N4)] 1.620736 -0.4144206 0.3629081 @ -0.000028640 -0.000005812 0.000010220 -0.000014148 -0.000008684 -0.000000113 0.000008003 0.000010798 -0.000011723 0.000000725 -0.000004040 0.000009348 0.000004049 0.000014821 -0.000012237 -0.000006242 0.000000111 0.000003470 0.000008655 -0.000001303 0.000001008 0.000033006 -0.000005785 0.000002007 0.000002572 -0.000019916 0.000010602 -0.000005038 0.000002844 -0.000005109 0.000004179 0.000002720 -0.000000993 0.000004484 0.000000560 0.000001572 0.000012061 0.000015209 -0.000002069 -0.000006062 0.000001360 -0.000002593 0.000006376 0.000000860 0.000002218 -0.000002484 0.000000695 0.000001199 -0.000001067 0.000001371 -0.000000667 0.000000740 0.000000515 0.000000676 0.000001956 0.000000716 -0.000002547 -0.000005459 -0.000000883 -0.000002430 0.000005247 -0.000002837 0.000004207 -0.000007402 0.000005632 -0.000003898 -0.000001625 0.000000403 0.000000826 -0.000000844 0.000000719 -0.000000550 0.000000907 -0.000003008 -0.000000814 0.000000959 0.000001400 0.000002021 -0.000005434 -0.000005882 -0.000000951 0.000001044 -0.000001314 0.000003295 -0.000001189 -0.000002460 -0.000002391 -0.000000269 0.000001318 0.000000733 -0.000000101 0.000000961 0.000000122 -0.000000472 0.000002030 0.000000542 -0.000000535 -0.000002114 0.000000541 -0.000000667 -0.000001340 -0.000000378 -0.000002088 -0.000002016 -0.000000732 -0.000004726 0.000003894 -0.000004257 -0.000000473 -0.000001547 -0.000000153 260.20869999999985 AuxInfo=1/0/N:13,21,18,19,20,16,17,14,15,11,12,7,9,10,6,5,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s2;s5;s1s5;s1s2s4;s3;s9;s6;s6;s9;s10;s10;s11;s12;s16s17;s14;s15;s19s20;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000281095 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20869999999985 0 1 AuxInfo=1/0/N:13,21,18,19,20,16,17,14,15,11,12,7,9,10,6,5,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s2;s5;s1s5;s1s2s4;s3;s9;s6;s6;s9;s10;s10;s11;s12;s16s17;s14;s15;s19s20;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16031.inp" -scrdir="/scratch/" chk=000281095-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 000281095 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 14 14 14 14 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 1 1 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 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 1.0078250 1.0078250 2 2 2 2 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 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 (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| 0.000091 0.000030 0.106912 0.028397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.032576e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.3078975818 242 568 242 73 73 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 37 37 37 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 0 260.20869999999985 AuxInfo=1/0/N:13,21,18,19,20,16,17,14,15,11,12,7,9,10,6,5,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s2;s5;s1s5;s1s2s4;s3;s9;s6;s6;s9;s10;s10;s11;s12;s16s17;s14;s15;s19s20;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286903 0.000000 1.382785 3.551450 0.000000 2.418875 2.431851 2.738167 0.000000 2.250562 1.425417 3.627852 3.546136 0.000000 3.696345 2.513727 5.057705 4.885907 1.470555 0.000000 1.431364 2.320964 2.617616 3.581457 1.393284 2.581842 0.000000 1.421177 1.337218 2.391437 1.369732 2.199719 3.595216 2.278757 0.000000 2.399437 4.684513 1.324151 4.055906 4.453814 5.766404 3.186426 3.645925 0.000000 3.699722 5.922017 2.370975 4.775031 5.871386 7.226193 4.656241 4.737292 1.493577 0.000000 4.464287 3.823059 5.715046 6.076684 2.530580 1.423184 3.097484 4.726158 6.144315 7.637514 0.000000 4.700974 2.891046 6.083079 5.295548 2.497749 1.422333 3.827931 4.198023 6.951220 8.364388 2.447262 0.000000 3.011891 5.156805 2.538065 5.177766 4.494113 5.548982 3.101136 4.427673 1.521344 2.603630 5.567481 6.888079 0.000000 4.893865 7.151962 3.647109 6.110593 6.960193 8.236457 5.664420 6.020614 2.543988 1.422990 8.482019 9.449677 3.043870 0.000000 4.169198 6.162992 2.815734 4.537721 6.404663 7.833406 5.364698 4.872267 2.532630 1.425093 8.432575 8.830570 3.866471 2.443836 0.000000 5.857228 4.974962 7.122548 7.331222 3.818505 2.461351 4.505107 6.011161 7.540384 9.033348 1.409476 2.824068 6.890129 9.842186 9.839166 0.000000 6.039745 4.301305 7.421248 6.699212 3.796908 2.460393 5.034992 5.606264 8.210981 9.655580 2.822316 1.410403 7.994399 10.687037 10.182537 2.444562 0.000000 6.534527 5.175172 7.879124 7.606369 4.320251 2.849934 5.316858 6.387077 8.475974 9.961393 2.450798 2.451724 8.004059 10.871649 10.643848 1.416115 1.415045 0.000000 6.127832 8.342741 4.803256 7.024852 8.269133 9.585255 7.008440 7.137515 3.839674 2.465463 9.877323 10.761948 4.438724 1.412088 2.820456 11.244179 12.028448 12.255974 0.000000 5.564312 7.510761 4.205381 5.709875 7.804963 9.238547 6.765807 6.198592 3.829710 2.465074 9.831620 10.220341 5.035041 2.821410 1.408384 11.238132 11.579984 12.051302 2.442439 0.000000 6.416188 8.507584 5.035038 6.862689 8.646547 10.040021 7.489290 7.221977 4.348966 2.855464 10.492368 11.117041 5.274746 2.450986 2.450093 11.888488 12.443297 12.803938 1.413036 1.416149 0.000000 2.215620 3.380023 3.032872 4.560207 2.256296 3.042575 1.080442 3.314680 3.147233 4.632409 3.054844 4.428851 2.548051 5.434529 5.563451 4.423401 5.462560 5.469223 6.829079 6.928846 7.482901 0.000000 4.230938 4.182786 5.326977 6.187297 2.765904 2.188205 2.799660 4.818383 5.535464 7.015461 1.096604 3.445355 4.752897 7.743842 7.932441 2.168873 3.918869 3.439359 9.150167 9.306735 9.859227 2.390285 0.000000 4.627591 2.483090 5.971604 4.706356 2.676508 2.163820 4.068823 3.813561 6.995428 8.325016 3.429690 1.094303 7.167256 9.495152 8.632596 3.918146 2.189901 3.451646 10.744082 9.988191 10.973918 4.868402 4.338269 0.000000 3.009424 4.942304 2.870522 5.280317 4.140670 5.072475 2.802280 4.386315 2.169890 3.340001 4.998216 6.430647 1.105298 3.931297 4.411011 6.287750 7.476178 7.423834 5.271023 5.633513 6.000771 2.140637 4.163561 6.784001 0.000000 3.099282 5.037122 2.926311 5.339505 4.249362 5.180949 2.917671 4.467240 2.188753 3.333441 5.110310 6.530180 1.105863 3.640547 4.631338 6.391783 7.574271 7.523588 5.043440 5.796578 5.974864 2.258421 4.282968 6.877441 1.788960 0.000000 4.074905 6.250209 3.414706 6.132861 5.577869 6.580692 4.184923 5.478628 2.174181 2.666437 6.482844 7.942454 1.099003 2.606061 4.009470 7.752250 9.007573 8.932938 3.911094 4.954128 4.922804 3.545450 5.586913 8.253708 1.771970 1.786769 0.000000 5.070965 7.325561 4.003714 6.605649 6.941417 8.104582 5.595604 6.316890 2.774978 2.190989 8.186603 9.385536 2.732138 1.095453 3.444871 9.496052 10.546566 10.604640 2.164227 3.916472 3.433836 5.186991 7.366683 9.543785 3.695280 3.126498 2.078767 0.000000 3.712306 5.471931 2.509525 3.705163 5.881161 7.326053 5.006934 4.175453 2.721732 2.171310 8.059057 8.213172 4.157237 3.430658 1.094138 9.454460 9.586592 10.151342 3.914468 2.179451 3.444996 5.386989 7.677707 7.927232 4.513204 4.907599 4.532762 4.345833 0.000000 6.580999 5.949130 7.766143 8.245623 4.700878 3.451488 5.172641 6.898485 8.026136 9.505593 2.172899 3.920214 7.192630 10.199926 10.409258 1.096151 3.439353 2.180957 11.609132 11.789743 12.346795 4.880059 2.490792 5.014255 6.563700 6.664477 7.948636 9.757959 10.106375 0.000000 6.868075 4.927310 8.248511 7.226335 4.669607 3.450212 5.978768 6.262838 9.121559 10.537365 3.918398 2.173026 8.997984 11.613858 10.980823 3.439293 1.096087 2.179668 12.931728 12.364050 13.283436 6.487213 5.014955 2.523743 8.495421 8.589715 10.029736 11.517811 10.325365 4.347389 0.000000 7.628092 6.243187 8.968666 8.674789 5.416048 3.945750 6.395078 7.472384 9.539368 11.028332 3.443579 3.445406 9.009735 11.910917 11.729422 2.183612 2.184294 1.095816 13.302382 13.136955 13.875726 6.494121 4.342292 4.361543 8.409986 8.506728 9.906718 11.608514 11.240945 2.514760 2.515783 0.000000 7.044030 9.278808 5.762191 8.047136 9.122196 10.388596 7.825574 8.107995 4.715396 3.453199 10.584194 11.606012 5.079133 2.173220 3.916023 11.921022 12.836476 12.988859 1.095601 3.437829 2.178770 7.546570 9.798096 11.640985 5.939212 5.586786 4.387817 2.480958 5.010031 12.214897 13.766183 14.014177 0.000000 6.160345 7.919485 4.864377 5.920608 8.367154 9.817587 7.439187 6.598550 4.702996 3.454098 10.510788 10.704134 5.987555 3.917129 2.171500 11.913341 12.084720 12.646817 3.436775 1.095787 2.180582 7.708647 10.058791 10.379937 6.502466 6.765517 5.973781 5.012242 2.509115 12.520633 12.809383 13.736885 4.345903 0.000000 3.333445 2.689287 3.752263 1.014141 4.019318 5.199296 4.340298 2.062829 5.069370 5.742181 6.503578 5.340025 6.176894 7.073880 5.394933 7.658420 6.700129 7.751042 7.929825 6.477351 7.678994 5.374733 6.763404 4.575991 6.243035 6.298988 7.143335 7.592335 4.507114 8.638261 7.081579 8.781514 8.957394 6.566077 0.000000 2.589100 3.309962 2.355263 1.017467 4.233260 5.651486 3.955375 2.058245 3.577067 4.026545 6.735990 6.200243 4.892275 5.353985 3.636804 8.051643 7.610117 8.440980 6.157229 4.741396 5.909211 4.803039 6.705461 5.677423 5.136463 5.165392 5.738915 5.956450 2.820924 8.906740 8.187275 9.523250 7.193605 4.937275 1.780603 0.000000 7.486287 9.541141 6.103652 7.795035 9.723933 11.125426 8.580293 8.240002 5.444465 3.950961 11.587692 12.186089 6.341855 3.444278 3.443179 12.983844 13.520660 13.896011 2.181420 2.184546 1.095504 8.577258 10.951654 12.015935 7.061145 7.032863 5.926390 4.336015 4.352146 13.438200 14.348767 14.969034 2.514176 2.516097 8.560906 6.814659 0.000000 C17H16N4 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 0 260.20869999999985 AuxInfo=1/0/N:13,21,18,19,20,16,17,14,15,11,12,7,9,10,6,5,8,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s2;s5;s1s5;s1s2s4;s3;s9;s6;s6;s9;s10;s10;s11;s12;s16s17;s14;s15;s19s20;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9746833 0.1163630 0.1047434 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= 12561 NPrTT= 64750 LenC2= 10352 LenP2D= 32839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.58D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -874.872244418001 -874.839299360004 0.032945057998 -875.111457721753 -0.272158361749 -875.110318553061 0.001139168692 -875.213168515276 -0.102849962215 -875.218025045690 -0.004856530414 -875.218578475213 -0.000553429522 -875.218704770230 -0.000126295017 -875.218722106502 -0.000017336272 -875.218632903237 0.000089203265 -875.218637626683 -0.000004723446 -875.218635103643 0.000002523039 -875.218638273185 -0.000003169542 -875.218638365401 -0.000000092215 -875.218638368297 -0.000000002896 -875.218638368420 -0.000000000123 -875.218638368506 -0.000000000085 -875.218638368526 -0.000000000020 -875.218638369 18 8.708417354610e+02 -4.939145444463e+03 1.740777173052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 700000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.52D+03 2.52D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.10D+02 3.62D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 9.12D-01 9.45D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.35D-04 1.69D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.53D-07 2.78D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 8.62D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.01D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 543 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.033 7.932 215.456 1.312 6.185 93.047 822.511 61.467 466.945 1.490 18.695 150.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3607.300S 2018-03-24T00:52:55.000+01:00 -14.08596 -14.04758 -14.01326 -13.97367 -9.99371 -9.96683 -9.93050 -9.92600 -9.92333 -9.91856 -9.91717 -9.91671 -9.91592 -9.91548 -9.91385 -9.90804 -9.89756 -9.89712 -9.89561 -9.89459 -9.88817 -0.97078 -0.88228 -0.83074 -0.79621 -0.77117 -0.76243 -0.70395 -0.69142 -0.68507 -0.67359 -0.66307 -0.64721 -0.59756 -0.56995 -0.55525 -0.54555 -0.53464 -0.52407 -0.51000 -0.48313 -0.46992 -0.45673 -0.44787 -0.43604 -0.42453 -0.41856 -0.40509 -0.40109 -0.40081 -0.39850 -0.39066 -0.38253 -0.37460 -0.36337 -0.35936 -0.35065 -0.33955 -0.32668 -0.31801 -0.31267 -0.30961 -0.29870 -0.28863 -0.27622 -0.25673 -0.24761 -0.23615 -0.22032 -0.21571 -0.21474 -0.20121 -0.16182 -0.08768 -0.04760 -0.04291 -0.02580 -0.01476 0.02542 0.04907 0.06187 0.06629 0.07771 0.08622 0.09364 0.10349 0.11082 0.12010 0.12505 0.12794 0.13081 0.13339 0.13609 0.14050 0.14654 0.15137 0.15699 0.17102 0.17153 0.17750 0.18644 0.19001 0.20456 0.21092 0.21286 0.22065 0.22610 0.23284 0.23869 0.24162 0.26355 0.26709 0.27184 0.27382 0.27852 0.28297 0.29320 0.29396 0.30479 0.30971 0.31931 0.32646 0.33068 0.33249 0.33419 0.33488 0.34256 0.34443 0.35711 0.36101 0.36425 0.36536 0.37552 0.37965 0.38244 0.39075 0.39211 0.39431 0.39957 0.40490 0.40744 0.41381 0.41929 0.42090 0.42508 0.42936 0.43307 0.44380 0.45041 0.45225 0.45892 0.47594 0.47870 0.48432 0.49416 0.49900 0.50088 0.51178 0.54457 0.55374 0.57261 0.57883 0.58124 0.58945 0.59677 0.60574 0.61917 0.63074 0.63622 0.65535 0.65734 0.67059 0.67306 0.68506 0.68886 0.70490 0.71871 0.72734 0.73752 0.77537 0.80643 0.82527 0.85855 0.88699 0.89883 0.90750 0.91951 0.92820 0.93787 0.95294 0.96676 0.97319 0.99092 1.00078 1.00915 1.03038 1.04732 1.06516 1.07471 1.08997 1.10120 1.10771 1.12684 1.13422 1.15718 1.16363 1.18906 1.19604 1.21742 1.24599 1.26570 1.30333 1.31979 1.32296 1.35640 1.40931 1.43134 1.47480 1.48576 1.51629 1.53953 22.29266 22.30670 22.45962 22.50479 22.50611 22.54604 22.56938 22.58678 22.60538 22.61813 22.66490 22.67026 22.67827 22.69985 22.76312 22.76828 22.79846 31.42907 31.47931 31.53967 31.58647 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 N N N N 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 H H -0.262853 -0.134298 -0.054894 -0.616020 0.109075 0.358854 -0.267392 0.137746 0.080423 0.337958 -0.370533 -0.390853 -0.794983 -0.371616 -0.359487 -0.236414 -0.232375 -0.249228 -0.235605 -0.225754 -0.234748 0.264055 0.210706 0.277652 0.250439 0.248052 0.249968 0.222462 0.249251 0.220273 0.222648 0.224992 0.228462 0.228616 0.331180 0.352108 0.232134 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 N N N N C C C C C C C C C C C C C C C C C -0.262853 -0.134298 -0.054894 0.067268 0.109075 0.358854 -0.003336 0.137746 0.080423 0.337958 -0.159827 -0.113201 -0.046524 -0.149155 -0.110236 -0.016140 -0.009727 -0.024236 -0.007144 0.002862 -0.002614 0.00000 -1.61260829e+00 -5.73711444e-01 -1.59689688e-03 4.72032611e+02 7.93165963e+00 2.15456054e+02 1.31225908e+00 6.18477809e+00 9.30466547e+01 -17.2020 -5.0031 -1.1004 -0.0009 -0.0007 0.0004 5.0345 30.0705 48.8263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.8783 29.9933 48.7949 54.4400 70.0283 99.7762 112.6005 162.5072 183.3692 210.7157 232.9161 243.7596 287.5403 303.8842 328.0827 354.4684 381.6799 389.9356 404.4933 404.7902 436.1909 481.6327 486.2885 504.5079 527.7653 567.3767 608.0989 615.6459 616.2078 621.8845 658.5312 686.0554 688.1650 697.1565 700.8515 705.8508 756.2692 771.2421 781.6840 816.8927 847.9746 850.9522 907.8043 922.8938 926.2875 973.9816 977.3575 977.5928 987.6421 988.0800 997.4143 1000.8675 1002.3025 1021.4293 1026.2603 1028.4991 1071.3457 1077.4017 1086.2172 1096.4597 1137.4687 1170.1067 1173.2527 1181.8069 1186.1052 1192.5355 1266.3161 1285.3661 1310.0450 1315.2292 1329.7830 1377.4113 1380.4532 1389.2047 1397.4944 1433.2784 1438.2272 1469.3767 1471.4960 1477.4807 1493.2572 1540.9598 1552.3952 1563.7265 1584.9601 1586.2261 1611.2108 1616.3763 1652.1156 2986.9794 3067.1833 3117.3996 3120.4063 3126.9246 3126.9407 3134.3703 3139.7798 3147.3268 3155.8708 3159.3496 3168.2061 3170.4915 3299.3015 3558.2101 3722.3651 3.6782 4.0586 4.0581 5.0325 3.3379 4.8210 5.1329 3.9077 3.5487 1.7669 4.8946 3.4445 3.4776 3.6845 4.3223 2.4122 4.3851 1.6733 2.8196 2.8109 4.1931 3.5647 1.1456 3.5306 4.1589 3.1563 4.6267 6.3135 6.3655 1.3021 6.6195 4.5156 6.4810 1.8518 2.0321 3.4963 4.0279 1.8629 2.1635 5.1185 1.2557 1.2586 7.7124 1.4128 1.4536 2.0487 1.5002 1.3616 5.9658 4.6340 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