Gaussian 09 GINC-KIMIK2068 CBGUSER 000275927 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:17,18,24,13,15,14,16,22,23,9,11,10,12,20,21,6,7,19,4,5,8,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:42O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s3;s19;s19;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4100.inp" -scrdir="/scratch/" chk=000275927.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 000275927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 8 4 5 8 8 19 31 5 6 25 7 26 9 11 10 12 13 27 14 28 15 29 16 30 17 32 18 33 17 34 18 35 36 37 20 21 22 38 23 39 24 40 24 41 42 1.2157 1.4942 1.5001 1.4517 1.4052 1.4332 1.0261 1.5361 1.4909 1.1089 1.4896 1.1062 1.402 1.4024 1.4052 1.4026 1.3975 1.0905 1.3966 1.0884 1.3974 1.0886 1.3976 1.093 1.3987 1.0889 1.3992 1.0888 1.3989 1.0887 1.398 1.0892 1.0882 1.0884 1.4111 1.4048 1.395 1.0867 1.3958 1.0951 1.3989 1.0898 1.3984 1.0904 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 5 8 8 19 2 2 5 5 6 2 2 4 4 7 4 4 9 5 5 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 8 19 31 31 6 25 6 25 25 7 26 7 26 26 9 11 11 10 12 12 2 3 3 13 27 27 14 28 28 15 29 29 16 30 30 17 32 32 18 33 33 17 34 34 18 35 35 15 36 36 16 37 37 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 120.4626 122.1314 125.1439 118.0352 116.2803 117.0741 118.3448 122.9568 117.7203 111.9595 117.6939 117.7904 123.0186 116.4663 112.8513 120.0672 119.6433 120.2558 118.4611 121.7867 119.7518 122.6039 125.6916 111.6164 119.6921 119.8666 120.4407 119.9554 120.4129 119.6315 119.6765 120.1321 120.1886 119.9775 119.7416 120.28 120.1893 119.7894 120.0213 120.2067 119.8435 119.9497 120.1979 119.8108 119.9912 120.227 119.7297 120.0429 119.9876 120.0093 120.0031 119.8809 120.0255 120.0935 116.9577 122.4997 120.5353 119.2148 120.9563 119.8289 119.1762 120.6223 120.2011 120.6011 119.5173 119.8816 120.759 119.3245 119.9164 119.7132 120.1227 120.164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 8 8 8 4 4 5 5 19 19 31 31 8 8 31 31 6 6 25 25 2 2 5 5 25 25 2 2 4 4 26 26 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 3 3 21 21 3 3 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 41 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 5 5 8 8 8 8 8 8 8 8 19 19 19 19 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 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 25 7 26 1 3 1 3 1 2 1 2 20 21 20 21 7 26 7 26 9 11 9 11 9 11 10 12 10 12 10 12 13 27 13 27 15 29 15 29 14 28 14 28 16 30 16 30 17 32 17 32 18 33 18 33 17 34 17 34 18 35 18 35 15 36 15 36 16 37 16 37 13 36 13 36 14 37 14 37 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 133.3747 -5.4699 -136.2796 4.2893 -27.168 156.0677 -100.9351 82.3006 -3.8035 172.8401 -175.0334 1.6102 -176.1977 4.7813 -4.8301 176.1489 -0.5672 -147.8022 147.0111 -0.2239 -52.2316 129.8728 -121.6576 60.4468 89.1222 -88.7734 163.6284 -16.6107 -127.0825 52.6784 21.1995 -159.0395 -177.6419 2.6325 0.2408 -179.4849 177.6008 -3.0006 -0.2908 179.1077 179.7944 -0.057 0.0285 -179.8229 -179.9821 -0.3277 -0.2242 179.4302 -0.005 179.9714 179.719 -0.3046 0.169 -179.8671 -179.9785 -0.0146 0.1053 179.9652 -179.2929 0.567 0.2236 179.978 -179.429 0.3255 -0.1797 179.8885 179.844 -0.0878 -0.1705 179.9148 179.8656 -0.0491 0.1292 -179.939 -179.7305 0.2014 -0.0263 179.8884 -179.7799 0.1347 -178.8238 1.1773 0.2175 -179.7813 178.797 -1.4559 -0.1899 179.5573 -0.0918 179.9627 179.9071 -0.0384 0.0365 179.9808 -179.7118 0.2325 -0.0593 -179.9721 179.886 -0.0268 0.0877 -179.9995 -179.8563 0.0565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13679 LenP2D= 42863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.22D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00323 0.00549 0.01202 0.01238 0.01599 0.01615 0.01663 0.01782 0.01976 0.02013 0.02044 0.02051 0.02065 0.02075 0.02081 0.02096 0.02098 0.02103 0.02106 0.02107 0.02108 0.02110 0.02113 0.02113 0.02114 0.02118 0.02120 0.02122 0.02129 0.02132 0.02135 0.02202 0.02273 0.02311 0.03087 0.03620 0.04445 0.04999 0.09826 0.11842 0.13736 0.15650 0.15894 0.15953 0.15980 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16009 0.16019 0.16054 0.16206 0.16987 0.17821 0.21840 0.21936 0.22000 0.22001 0.22015 0.22018 0.22537 0.23041 0.23508 0.23645 0.23779 0.24439 0.25006 0.25117 0.26586 0.27541 0.31774 0.32732 0.32812 0.33031 0.33500 0.33889 0.34500 0.34767 0.34799 0.34837 0.34914 0.34948 0.34952 0.34972 0.34977 0.35000 0.35009 0.35064 0.35149 0.35197 0.36173 0.39517 0.40989 0.41407 0.41606 0.41674 0.41776 0.42752 0.43426 0.43647 0.44378 0.45190 0.45320 0.45542 0.45575 0.45840 0.45877 0.45998 0.46079 0.46276 0.47256 0.49780 0.54943 0.81784 RFO step: Lambda=-6.61423985D-09. 1 2 0.00095950 0.00000062 0.00000036 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.38722 2.79145 2.85105 2.71451 2.63195 2.68760 1.93389 2.95374 2.83333 2.08016 2.82197 2.08095 2.67499 2.68042 2.68282 2.68031 2.66979 2.06981 2.66759 2.07386 2.66735 2.07312 2.66762 2.06770 2.67169 2.07086 2.67295 2.07059 2.67393 2.07078 2.67288 2.07063 2.07078 2.07053 2.68668 2.68487 2.66299 2.07476 2.66744 2.06297 2.67328 2.07047 2.67166 2.07094 2.06937 2.10943 2.13675 2.24135 2.00899 2.03219 2.08090 2.00792 2.15980 1.97980 2.00346 2.09568 2.00996 2.18648 1.96375 1.99933 2.12119 2.08034 2.08136 2.07240 2.13257 2.07820 2.15123 2.20262 1.92824 2.10072 2.07338 2.10895 2.10470 2.08795 2.09054 2.10157 2.08906 2.09255 2.09965 2.07641 2.10707 2.09778 2.09089 2.09450 2.09507 2.09235 2.09575 2.09631 2.09207 2.09480 2.10068 2.08940 2.09310 2.08859 2.09821 2.09638 2.08804 2.09677 2.09836 2.04665 2.14726 2.08928 2.09921 2.09201 2.09196 2.08126 2.08459 2.11732 2.09997 2.08508 2.09813 2.11687 2.07468 2.09163 2.07977 2.10050 2.10292 2.31171 -0.17276 -2.33825 0.16407 -0.52878 2.66018 -1.85274 1.33622 0.04764 3.14015 -3.05330 0.03921 3.13005 -0.01159 -0.05266 3.08889 0.01106 -2.56485 2.57763 0.00172 -0.31254 2.85543 -1.55000 1.61797 2.17353 -0.94169 2.93125 -0.21636 -2.14069 0.99488 0.42528 -2.72234 -3.11772 0.00678 -0.00252 3.12198 3.12368 -0.02126 0.00785 -3.13708 3.12665 -0.01339 -0.00911 3.13403 -3.13010 0.02340 0.00545 -3.12423 -0.00398 3.13283 -3.12813 0.00868 0.00587 -3.14102 -3.13728 -0.00098 -0.00669 3.13760 3.13825 -0.00064 0.00144 -3.14115 3.13090 -0.01169 0.00518 -3.14102 -3.13162 0.00536 0.00111 3.13782 -3.13518 0.00153 0.00014 -3.13685 3.13903 0.00204 -0.00475 -3.14146 3.13784 0.00113 -3.14047 -0.00011 0.00116 3.14153 3.13835 -0.00895 -0.00329 3.13260 0.00151 -3.14082 -3.13885 0.00200 0.00282 3.14136 -3.13296 0.00557 -0.00201 3.14143 3.14033 0.00059 -0.00018 3.13957 -3.13868 0.00106 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00008 0.00004 -0.00012 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00059 -0.00024 -0.00035 0.00086 0.00083 0.00145 0.00142 0.00022 0.00025 0.00005 0.00008 0.00000 -0.00001 0.00017 0.00016 0.00006 0.00002 0.00013 0.00009 -0.00029 -0.00027 -0.00041 -0.00040 -0.00049 -0.00047 0.00000 0.00006 0.00007 0.00013 0.00011 0.00016 0.00002 -0.00001 0.00001 -0.00003 -0.00006 0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00005 -0.00005 0.00006 0.00001 0.00011 0.00002 -0.00001 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00006 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00008 -0.00009 0.00000 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00005 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00005 -0.00002 -0.00006 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 2.38719 2.79157 2.85124 2.71472 2.63191 2.68759 1.93389 2.95360 2.83332 2.08016 2.82196 2.08095 2.67498 2.68043 2.68283 2.68031 2.66979 2.06980 2.66759 2.07386 2.66734 2.07312 2.66762 2.06770 2.67168 2.07086 2.67295 2.07059 2.67394 2.07078 2.67288 2.07063 2.07078 2.07053 2.68667 2.68487 2.66299 2.07475 2.66745 2.06297 2.67328 2.07047 2.67166 2.07094 2.06937 2.10903 2.13625 2.24137 2.00894 2.03223 2.08088 2.00785 2.15987 1.97979 2.00344 2.09565 2.00995 2.18659 1.96369 1.99930 2.12122 2.08031 2.08136 2.07240 2.13257 2.07820 2.15131 2.20267 1.92812 2.10073 2.07339 2.10894 2.10469 2.08794 2.09055 2.10157 2.08906 2.09255 2.09965 2.07641 2.10706 2.09778 2.09089 2.09450 2.09507 2.09236 2.09575 2.09631 2.09207 2.09481 2.10068 2.08940 2.09310 2.08859 2.09820 2.09638 2.08804 2.09676 2.09837 2.04665 2.14725 2.08928 2.09921 2.09201 2.09196 2.08126 2.08460 2.11731 2.09997 2.08509 2.09813 2.11687 2.07468 2.09163 2.07977 2.10049 2.10292 2.31212 -0.17217 -2.33849 0.16372 -0.52791 2.66101 -1.85129 1.33764 0.04786 3.14040 -3.05325 0.03929 3.13005 -0.01160 -0.05249 3.08905 0.01112 -2.56483 2.57776 0.00181 -0.31283 2.85516 -1.55041 1.61757 2.17304 -0.94216 2.93125 -0.21631 -2.14061 0.99501 0.42538 -2.72218 -3.11770 0.00677 -0.00252 3.12195 3.12362 -0.02125 0.00781 -3.13706 3.12669 -0.01338 -0.00913 3.13399 -3.13015 0.02346 0.00546 -3.12412 -0.00397 3.13282 -3.12809 0.00871 0.00587 -3.14103 -3.13726 -0.00097 -0.00663 3.13764 3.13824 -0.00067 0.00146 -3.14114 3.13082 -0.01178 0.00518 -3.14102 -3.13160 0.00538 0.00115 3.13784 -3.13513 0.00156 0.00010 -3.13688 3.13901 0.00203 -0.00480 -3.14148 3.13780 0.00112 -3.14046 -0.00009 0.00118 3.14155 3.13834 -0.00899 -0.00331 3.13254 0.00149 -3.14082 -3.13888 0.00200 0.00284 3.14135 -3.13290 0.00561 -0.00199 3.14144 3.14033 0.00057 -0.00019 3.13956 -3.13867 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.005187 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.636581e-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 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 8 4 5 8 8 19 31 5 6 25 7 26 9 11 10 12 13 27 14 28 15 29 16 30 17 32 18 33 17 34 18 35 36 37 20 21 22 38 23 39 24 40 24 41 42 1.2633 1.4772 1.5087 1.4365 1.3928 1.4222 1.0234 1.5631 1.4993 1.1008 1.4933 1.1012 1.4155 1.4184 1.4197 1.4184 1.4128 1.0953 1.4116 1.0974 1.4115 1.097 1.4116 1.0942 1.4138 1.0959 1.4145 1.0957 1.415 1.0958 1.4144 1.0957 1.0958 1.0957 1.4217 1.4208 1.4092 1.0979 1.4116 1.0917 1.4146 1.0956 1.4138 1.0959 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 5 8 8 19 2 2 5 5 6 2 2 4 4 7 4 4 9 5 5 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 8 19 31 31 6 25 6 25 25 7 26 7 26 26 9 11 11 10 12 12 2 3 3 13 27 27 14 28 28 15 29 29 16 30 30 17 32 32 18 33 33 17 34 34 18 35 35 15 36 36 16 37 37 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 120.8612 122.4268 128.4201 115.1068 116.4356 119.2266 115.0454 123.7474 113.434 114.7898 120.0734 115.1623 125.2762 112.5145 114.5529 121.5354 119.1945 119.2532 118.7398 122.1871 119.0722 123.2563 126.2011 110.4802 120.3626 118.796 120.834 120.5903 119.6305 119.7791 120.411 119.6942 119.8945 120.3009 118.9695 120.726 120.194 119.7992 120.0062 120.0384 119.883 120.0779 120.1097 119.8666 120.0234 120.3602 119.7139 119.9259 119.6676 120.2183 120.1136 119.6359 120.1362 120.2272 117.2644 123.0289 119.7067 120.2761 119.8634 119.8604 119.2476 119.4382 121.3133 120.3193 119.4665 120.2142 121.2879 118.8702 119.8417 119.1621 120.3496 120.4883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 8 8 8 8 4 4 5 5 19 19 31 31 8 8 31 31 6 6 25 25 2 2 5 5 25 25 2 2 4 4 26 26 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 3 3 21 21 3 3 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 5 5 8 8 8 8 8 8 8 8 19 19 19 19 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 25 7 26 1 3 1 3 1 2 1 2 20 21 20 21 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 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4.774697 4.282964 3.128366 4.370653 4.794772 6.375057 3.471839 0.000000 6.329294 5.035341 6.937280 4.717712 5.657140 3.444328 5.687376 6.046065 2.176160 6.849201 3.918684 4.964370 1.095853 7.326179 3.439899 5.605705 2.179291 6.778184 8.174113 9.073106 8.737507 10.347252 10.056363 10.803117 5.449577 6.696136 2.518820 7.568751 5.015722 4.217639 6.812122 0.000000 8.108222 6.014517 7.050365 5.902373 4.681979 6.213003 3.449735 7.070789 6.916116 2.175898 6.275671 3.923083 7.598515 1.095708 7.014981 3.439979 7.644498 2.180546 8.161387 8.284103 9.332843 9.530989 10.446532 10.550248 6.543655 4.773138 7.186025 2.502598 6.049125 5.017142 6.326583 8.321507 0.000000 7.284626 5.972856 8.288474 4.691525 5.651678 3.446868 5.732168 7.142173 3.920524 6.204634 2.175688 5.854311 3.439802 6.736494 1.095809 6.417743 2.180510 6.837442 9.637380 10.677357 10.122630 12.014764 11.527807 12.412354 4.937710 6.305459 5.015642 6.466300 2.503968 5.862076 8.235654 4.347149 7.349326 0.000000 7.377800 5.064022 6.245696 5.425768 4.720371 5.155607 3.444848 6.267190 4.870835 3.916250 5.770545 2.174104 5.249289 3.438981 6.088648 1.095728 5.849850 2.178895 7.466320 7.612737 8.712114 8.946107 9.890473 10.009605 6.500314 5.585624 4.793933 5.013679 6.314023 2.513860 5.399209 5.449324 4.346722 6.822307 0.000000 7.663069 6.309288 8.529868 5.434061 6.450444 3.935158 6.398747 7.470664 3.443901 7.208963 3.442164 5.972563 2.181531 7.588641 2.181479 6.428410 1.095810 7.230282 9.860810 10.839931 10.388574 12.169419 11.772238 12.606137 5.961485 7.367577 4.355950 7.776586 4.347249 5.622629 8.416158 2.513346 8.391688 2.513062 6.441685 0.000000 8.680859 6.349209 7.452346 6.466802 5.430583 6.397846 3.937843 7.542387 6.593342 3.441290 6.642946 3.444706 7.010443 2.181146 7.051267 2.182088 7.229210 1.095676 8.622908 8.644895 9.912776 9.934913 11.046334 11.071827 7.386966 5.956571 6.744109 4.346049 6.820791 4.353959 6.573180 7.449630 2.513704 7.511882 2.512664 7.807880 0.000000 4.923400 4.668732 2.638452 6.050171 5.102436 7.190550 5.428371 4.028541 7.297588 6.099912 8.432609 5.602614 8.599231 6.847243 9.579527 6.403468 9.657258 6.987943 2.186598 1.097914 3.452765 2.175288 3.912904 3.442670 6.441753 5.010603 6.521838 6.324661 8.621981 5.432255 2.313982 8.906209 7.558531 10.534310 6.835286 10.659298 7.784651 0.000000 2.228484 4.204824 2.743194 5.075085 5.193989 6.273253 6.451176 2.771663 6.543246 7.419349 7.421068 6.973862 7.860329 8.674788 8.606007 8.294536 8.802960 9.067149 2.175999 3.444171 1.091678 3.927940 2.187685 3.456045 4.794181 4.983695 5.897683 7.348435 7.534424 6.514096 3.750339 8.281983 9.476293 9.510511 8.853258 9.824384 10.107960 4.350384 0.000000 6.455064 6.874434 4.596556 8.222219 7.398439 9.437225 7.866837 5.915933 9.532888 8.456046 10.691717 8.096384 10.843960 9.207486 11.874290 8.873832 11.947087 9.405482 3.444110 2.169165 3.931949 1.095647 3.436129 2.182111 8.424515 7.142290 8.694616 8.540586 10.833900 7.883545 4.642020 11.095375 9.820642 12.833475 9.261792 12.952401 10.149346 2.494798 5.023530 0.000000 4.736591 6.573271 4.657583 7.539661 7.465180 8.766666 8.607922 5.146532 8.978353 9.453924 9.921648 9.104308 10.278902 10.638962 11.113433 10.326641 11.278647 11.041752 3.432129 3.910873 2.165002 3.434000 1.095893 2.177542 7.248233 7.124403 8.246518 9.324607 9.997036 8.670887 5.501166 10.612679 11.363849 12.016840 10.842736 12.286067 12.027512 5.008786 2.508193 4.345487 0.000000 6.400779 7.632532 5.355869 8.835145 8.360767 10.101168 9.195933 6.352411 10.245232 9.897793 11.332329 9.575682 11.572220 10.878872 12.544823 10.582907 12.657893 11.200772 3.935184 3.442477 3.453310 2.183074 2.183782 1.095061 8.763668 8.007669 9.418383 9.837186 11.428382 9.239523 5.849789 11.842373 11.527320 13.489015 11.029978 13.674464 12.063263 4.347551 4.361133 2.519311 2.514705 0.000000 0.3667949 0.1270700 0.1033365 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= 263 264 264 264 264 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13655 LenP2D= 42653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.89D-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= 260 260 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -994.007086455941 -993.988427085785 0.018659370156 -994.268554363094 -0.280127277309 -994.270788109329 -0.002233746236 -994.383801245137 -0.113013135808 -994.405989537169 -0.022188292032 -994.406814539987 -0.000825002819 -994.407062000886 -0.000247460899 -994.407065995641 -0.000003994754 -994.406985932789 0.000080062852 -994.406995657087 -0.000009724298 -994.406991640053 0.000004017033 -994.406996685467 -0.000005045414 -994.406996806037 -0.000000120569 -994.406996806670 -0.000000000633 -994.406996806872 -0.000000000202 -994.406996806842 0.000000000030 -994.406996807 17 9.902034205386e+02 -5.981015492912e+03 2.162379825463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. -6.34598770e-01 1.09035788e+00 1.20020669e-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 38 39 40 41 42 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019733155 -0.057558547 -0.026456730 0.009152321 -0.002531261 -0.002519331 0.000610504 -0.005961779 0.000758601 0.006589923 -0.004775742 -0.003692272 -0.002574674 0.007501238 -0.003206471 0.005522053 0.005961803 -0.003959964 0.006985547 -0.005191593 -0.006656544 -0.024495630 0.056941374 0.026614801 0.006736467 -0.001336114 0.001973846 0.001011339 0.000415497 -0.003522852 -0.001281843 0.001976525 -0.003946380 0.002112264 -0.007115205 0.007765691 0.002380660 -0.006946470 0.007718182 -0.004592945 0.008066437 -0.006061650 -0.009787472 0.002106003 -0.003456551 -0.001397480 -0.001956210 0.009311205 -0.008438159 -0.004257256 0.004425562 -0.006750716 0.007811405 0.003548733 -0.020703094 0.006079342 -0.000497456 -0.001729225 -0.000794021 -0.000394681 -0.003944915 -0.013838673 -0.007090033 0.004744115 0.009005427 0.005067610 0.005876517 -0.005149420 -0.002194020 0.011545060 -0.000429255 -0.000150140 0.005606196 0.007212840 0.002991376 0.000764832 -0.005820821 0.002239921 0.003360392 -0.000003123 0.000386270 0.002370458 -0.000226569 -0.005558451 -0.000195595 0.003143576 -0.003538930 0.001926928 -0.000553732 -0.000613276 -0.001718837 -0.004204482 -0.002250810 0.000563897 -0.003204197 0.003536516 -0.001701574 0.003767769 -0.002613116 -0.004688262 0.001101543 -0.001096811 -0.001231699 -0.000216649 0.004266394 -0.004114430 -0.002159823 0.002489906 -0.003017189 0.003610534 0.001932357 -0.004788471 0.004737073 0.002139452 0.000447449 0.003879402 0.001758306 0.001810517 0.003247076 0.001723248 0.001678248 -0.002786983 -0.001395399 0.005623365 0.000453058 0.000223894 0.057558547 0.009707451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.418369490715 -994.418394395387 -0.000024904673 -994.418394208438 0.000000186950 -994.418394497464 -0.000000289027 -994.418394533892 -0.000000036428 -994.418394540862 -0.000000006970 -994.418394541018 -0.000000000156 -994.418394541027 -0.000000000009 -994.418394541 8 9.893212636748e+02 -5.943433257333e+03 2.144008512386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.15081 0.10900 1.17441 0.81412 0.75487 0.52510 0.89506 0.78653 0.92255 -0.01398 0.21188 0.16434 1.17441 0.81414 0.75461 0.52958 0.80990 0.88150 0.91308 0.17846 0.16158 0.01803 1.17442 0.81415 0.75524 0.52456 0.91307 0.78374 0.90682 0.13256 0.19305 0.02907 1.17441 0.81412 0.75502 0.52723 0.80654 0.86586 0.93239 0.16472 0.03939 0.15972 1.17442 0.81417 0.75560 0.53408 0.91141 0.78967 0.90040 0.11278 0.22379 0.02100 1.17442 0.81416 0.75576 0.53422 0.81459 0.87936 0.90721 0.21087 0.13615 0.01341 1.17440 0.81412 0.76734 0.29804 0.80593 0.92600 0.83671 -0.10421 -0.12126 0.12120 1.17434 0.81413 0.74714 0.54744 0.92517 0.88365 0.81886 0.14579 0.14978 0.24000 1.17435 0.81411 0.75156 0.54956 0.91690 0.90940 0.80024 0.01887 0.18009 0.22453 1.17442 0.81416 0.75698 0.51305 0.91168 0.90063 0.79019 -0.01243 0.13675 0.21111 1.17442 0.81412 0.75603 0.53392 0.92144 0.89468 0.78479 0.02567 0.09500 0.21565 1.17440 0.81420 0.75355 0.52777 0.93529 0.87810 0.79511 0.14864 0.03449 0.19575 0.51023 0.20100 0.51389 0.23626 0.51351 0.22609 0.51614 0.25197 0.51589 0.25285 0.51355 0.22768 0.49257 0.18334 0.51617 0.25682 0.51603 0.25652 0.51616 0.25911 0.51597 0.25545 0.51593 0.25615 0.51572 0.25400 0.51542 0.26291 0.50633 0.19227 0.51606 0.25811 0.51577 0.25790 0.51572 0.25575 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.237796 -0.271121 -0.460941 -0.238974 -0.306830 0.430502 0.469464 0.152107 -0.398701 -0.410532 -0.393074 -0.361416 -0.234887 -0.235290 -0.226671 -0.239400 -0.237310 -0.240155 0.481731 -0.446281 -0.339600 -0.196553 -0.215731 -0.257302 0.288772 0.249851 0.260399 0.231894 0.231264 0.258770 0.324084 0.227005 0.227453 0.224731 0.228582 0.227923 0.230275 0.221675 0.301402 0.225822 0.226329 0.228532 0.00000 -6.87064885e-01 1.31251833e+00 1.20868824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7463 3.3361 0.3072 3.7780 -127.9959 -138.9888 -130.9598 5.3926 1.4706 -1.0148 4.6523 -6.3407 1.6883 5.3926 1.4706 -1.0148 40.5273 75.0782 -23.7894 -29.5695 6.6030 -7.2940 -39.5695 8.2041 5.6980 17.2804 -9187.1939 -3311.5503 -779.2300 -145.2780 152.8036 -437.4118 -123.6960 165.7039 -94.0180 -1977.2536 -1836.2694 -624.6455 72.7176 47.5271 -105.9448 0 -994.4183945 8.275E-9 5.924E-6 3.4588854,-4.7141269,1.2552415,4.0092314,1.0933662,-0.7544896 C01 [X(C21H18N2O1)] -0.6870649 1.3125183 0.1208688 @ -0.000004318 0.000013660 0.000009723 -0.000015846 0.000005081 0.000023128 -0.000002766 -0.000001495 0.000006474 0.000002281 0.000001831 -0.000007459 -0.000007854 0.000003226 0.000012718 0.000010913 -0.000005560 0.000012709 0.000001654 0.000002440 -0.000009978 0.000023684 -0.000020994 -0.000024192 0.000002056 0.000004531 -0.000002694 -0.000004601 0.000001608 -0.000004253 -0.000008508 0.000001341 -0.000000947 -0.000002712 -0.000000938 -0.000005498 -0.000005422 0.000000235 0.000003796 0.000002507 -0.000004205 -0.000006960 0.000005810 -0.000000889 -0.000005993 0.000001128 0.000003971 -0.000001391 0.000004254 0.000000003 0.000010074 -0.000000759 -0.000002071 -0.000003550 -0.000002089 0.000002694 -0.000001419 0.000000283 0.000001000 -0.000000376 -0.000000683 0.000000780 0.000001653 -0.000002080 0.000002207 -0.000003220 0.000000504 0.000000936 0.000000214 -0.000000242 -0.000001158 0.000002184 0.000002380 -0.000001678 0.000001072 0.000000936 -0.000007942 -0.000005521 -0.000002433 0.000001743 0.000003250 0.000001075 -0.000003825 -0.000003140 0.000001372 -0.000004383 0.000001878 0.000003025 0.000001192 0.000001163 -0.000003315 -0.000000098 -0.000000984 0.000000941 0.000002170 0.000002690 -0.000000239 -0.000000901 -0.000005196 0.000000710 -0.000002663 0.000002678 -0.000000600 0.000002992 -0.000003436 0.000000557 0.000001148 0.000003657 -0.000001411 0.000001208 -0.000006766 -0.000000888 0.000001321 -0.000001861 0.000001031 -0.000001233 0.000003485 -0.000000552 0.000001834 -0.000001649 0.000000387 -0.000000447 0.000003219 -0.000000170 0.000001325 0.000000720 296.2374999999998 AuxInfo=1/0/N:17,18,24,13,15,14,16,22,23,9,11,10,12,20,21,6,7,19,4,5,8,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:42O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s3;s19;s19;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000275927 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:17,18,24,13,15,14,16,22,23,9,11,10,12,20,21,6,7,19,4,5,8,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:42O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s3;s19;s19;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15243.inp" -scrdir="/scratch/" chk=000275927-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 000275927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000035 0.093513 0.026713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.6850578411 276 648 276 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:17,18,24,13,15,14,16,22,23,9,11,10,12,20,21,6,7,19,4,5,8,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:42O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s3;s19;s19;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376861 0.000000 2.369380 2.324481 0.000000 2.957215 1.477172 3.665165 0.000000 3.481281 1.508712 3.165390 1.563051 0.000000 4.078540 2.567651 4.876283 1.499334 2.700917 0.000000 4.849436 2.600811 4.063714 2.714621 1.493324 3.258547 0.000000 1.263263 1.436457 1.392770 2.534234 2.581437 3.753664 3.805316 0.000000 4.453888 2.987430 5.108558 2.543986 3.569223 1.415542 3.894683 4.100204 0.000000 5.944930 3.876794 5.079856 3.790767 2.506855 4.328707 1.419690 4.940604 5.130302 0.000000 5.207910 3.839281 6.138640 2.516860 3.568591 1.418415 3.938853 4.993835 2.444993 4.654659 0.000000 5.383574 3.018863 4.450312 3.366471 2.549175 3.459560 1.418359 4.288327 3.570710 2.446253 4.269750 0.000000 5.779084 4.394069 6.491512 3.837226 4.849893 2.453871 4.952222 5.499566 1.412791 6.059986 2.822865 4.441750 0.000000 7.239413 5.053225 6.187927 5.018631 3.811855 5.297643 2.459258 6.172340 5.910273 1.411629 5.511096 2.827386 6.633877 0.000000 6.379678 5.011595 7.329069 3.819028 4.847264 2.455838 4.983245 6.194621 2.824719 5.658382 1.411499 5.016969 2.445681 6.275441 0.000000 6.784264 4.427157 5.679069 4.705469 3.837319 4.615104 2.454562 5.661339 4.622377 2.820528 5.191346 1.411642 5.199072 2.445390 5.705965 0.000000 6.625249 5.238856 7.483746 4.338300 5.379529 2.839348 5.420583 6.409519 2.450284 6.292646 2.449158 5.094437 1.413795 6.800439 1.414983 5.712073 0.000000 7.604057 5.278803 6.447470 5.396244 4.334954 5.420595 2.842168 6.478969 5.699475 2.447945 5.748899 2.451879 6.259572 1.414467 6.299046 1.414429 6.540646 0.000000 3.024591 3.711468 1.422215 4.984207 4.508371 6.227374 5.397356 2.534631 6.425150 6.292062 7.479972 5.788204 7.792590 7.369333 8.682458 6.940528 8.823012 7.659204 0.000000 4.421551 4.711270 2.428284 6.062038 5.315230 7.274764 5.912495 3.766098 7.413095 6.659873 8.532643 6.195432 8.752074 7.558307 9.717506 7.148218 9.818651 7.782027 1.421729 0.000000 2.948202 4.461840 2.498810 5.536728 5.367749 6.781815 6.469546 3.063784 7.008390 7.379333 7.986986 6.940680 8.354726 8.554598 9.191596 8.176214 9.357758 8.914028 1.420774 2.458033 0.000000 5.421852 6.048405 3.728993 7.366250 6.668444 8.603928 7.299101 4.978935 8.729942 7.983200 9.859593 7.595433 10.062815 8.862280 11.056280 8.510463 11.151487 9.108121 2.455062 1.409192 2.836328 0.000000 4.310139 5.854484 3.768626 6.941149 6.706966 8.193005 7.751345 4.470611 8.390564 8.585556 9.393725 8.208233 9.721391 9.717521 10.599884 9.382621 10.750681 10.083700 2.443520 2.814993 1.411551 2.439075 0.000000 5.386529 6.539856 4.260912 7.755367 7.279748 9.018212 8.125387 5.273131 9.172792 8.865681 10.254383 8.507740 10.509366 9.869220 11.465456 9.545253 11.584393 10.185370 2.840127 2.449434 2.462530 1.414637 1.413780 0.000000 2.700730 2.184138 3.947210 1.100774 2.241282 2.200847 3.575708 2.697165 3.334369 4.446259 2.848281 4.410097 4.538014 5.762888 4.194638 5.734362 4.886929 6.310811 5.097876 6.294762 5.403145 7.501566 6.773724 7.717532 0.000000 3.534301 2.213960 3.204894 2.230228 1.101190 3.557289 2.193004 2.761526 4.565066 2.686407 4.244157 3.459098 5.852145 4.084787 5.603396 4.627060 6.290957 4.881768 4.354802 5.141831 5.128702 6.408848 6.394581 6.960212 2.422497 0.000000 3.985409 2.621142 4.424484 2.745821 3.577313 2.167280 3.963199 3.553716 1.095296 5.328961 3.431902 3.503219 2.186761 6.127469 3.919861 4.627981 3.447678 5.838406 5.675559 6.619627 6.285207 7.905937 7.628981 8.359462 3.574112 4.575675 0.000000 5.958419 4.191044 5.252816 3.958703 2.703814 4.698605 2.181853 5.074039 5.708286 1.097439 4.894362 3.441224 6.696438 2.176211 6.013491 3.917959 6.831224 3.440954 6.367009 6.782598 7.343320 8.038195 8.510197 8.831891 4.358445 2.449659 5.953458 0.000000 5.383799 4.156534 6.345722 2.716715 3.585977 2.181075 4.041921 5.213989 3.439317 4.488131 1.097050 4.687729 3.919912 5.423038 2.177014 5.590396 3.442385 5.916534 7.642813 8.698205 8.109694 9.998309 9.493155 10.364144 2.750239 4.002560 4.336182 4.490536 0.000000 4.907709 2.642709 4.099886 3.197081 2.760982 3.168119 2.170786 3.865805 2.912575 3.433824 4.225653 1.094178 3.833495 3.921471 4.903025 2.183648 4.742238 3.447083 5.437411 5.935082 6.525411 7.326264 7.806861 8.168476 4.283973 3.787135 2.605440 4.339630 4.838057 0.000000 3.225009 2.367368 1.023369 3.773006 2.953065 4.876710 3.489760 2.048570 5.050409 4.478325 6.131004 3.736411 6.392142 5.447548 7.274612 4.851914 7.390219 5.609273 2.089472 2.553481 3.387173 3.959291 4.532642 4.774696 4.282965 3.128367 4.370653 4.794773 6.375058 3.471839 0.000000 6.329294 5.035341 6.937280 4.717712 5.657140 3.444327 5.687376 6.046066 2.176161 6.849201 3.918684 4.964370 1.095852 7.326179 3.439899 5.605705 2.179291 6.778185 8.174113 9.073106 8.737507 10.347253 10.056364 10.803117 5.449577 6.696136 2.518820 7.568751 5.015722 4.217639 6.812122 0.000000 8.108222 6.014517 7.050364 5.902374 4.681979 6.213004 3.449736 7.070790 6.916116 2.175898 6.275672 3.923084 7.598516 1.095708 7.014982 3.439979 7.644498 2.180546 8.161386 8.284103 9.332843 9.530988 10.446532 10.550248 6.543655 4.773138 7.186026 2.502598 6.049126 5.017142 6.326583 8.321507 0.000000 7.284627 5.972856 8.288474 4.691525 5.651678 3.446868 5.732168 7.142174 3.920525 6.204634 2.175689 5.854312 3.439802 6.736494 1.095810 6.417744 2.180511 6.837442 9.637380 10.677358 10.122631 12.014764 11.527808 12.412355 4.937710 6.305459 5.015642 6.466300 2.503968 5.862076 8.235655 4.347149 7.349326 0.000000 7.377800 5.064022 6.245696 5.425768 4.720372 5.155607 3.444848 6.267191 4.870834 3.916251 5.770545 2.174104 5.249289 3.438981 6.088648 1.095728 5.849850 2.178896 7.466320 7.612737 8.712115 8.946107 9.890474 10.009605 6.500314 5.585624 4.793933 5.013679 6.314023 2.513861 5.399209 5.449324 4.346723 6.822308 0.000000 7.663069 6.309289 8.529868 5.434061 6.450444 3.935158 6.398747 7.470664 3.443901 7.208963 3.442164 5.972563 2.181532 7.588641 2.181479 6.428410 1.095811 7.230282 9.860810 10.839932 10.388575 12.169419 11.772239 12.606137 5.961485 7.367577 4.355951 7.776586 4.347249 5.622629 8.416159 2.513347 8.391688 2.513062 6.441685 0.000000 8.680859 6.349209 7.452346 6.466802 5.430583 6.397846 3.937844 7.542387 6.593341 3.441290 6.642946 3.444706 7.010443 2.181147 7.051267 2.182087 7.229210 1.095676 8.622907 8.644895 9.912776 9.934913 11.046334 11.071827 7.386966 5.956571 6.744109 4.346048 6.820791 4.353959 6.573180 7.449631 2.513704 7.511883 2.512664 7.807880 0.000000 4.923400 4.668732 2.638452 6.050172 5.102436 7.190550 5.428371 4.028541 7.297587 6.099913 8.432610 5.602614 8.599232 6.847243 9.579527 6.403468 9.657257 6.987943 2.186598 1.097914 3.452765 2.175288 3.912905 3.442670 6.441753 5.010604 6.521838 6.324662 8.621981 5.432255 2.313982 8.906210 7.558531 10.534311 6.835286 10.659298 7.784651 0.000000 2.228484 4.204824 2.743195 5.075085 5.193989 6.273253 6.451175 2.771663 6.543246 7.419349 7.421068 6.973862 7.860330 8.674788 8.606007 8.294537 8.802960 9.067149 2.175999 3.444171 1.091679 3.927940 2.187685 3.456045 4.794181 4.983695 5.897683 7.348435 7.534425 6.514096 3.750339 8.281983 9.476293 9.510511 8.853258 9.824384 10.107960 4.350384 0.000000 6.455064 6.874434 4.596556 8.222219 7.398439 9.437225 7.866837 5.915933 9.532887 8.456046 10.691717 8.096383 10.843960 9.207486 11.874290 8.873832 11.947086 9.405482 3.444110 2.169164 3.931948 1.095647 3.436129 2.182111 8.424515 7.142290 8.694615 8.540586 10.833900 7.883545 4.642020 11.095375 9.820641 12.833475 9.261792 12.952401 10.149346 2.494797 5.023530 0.000000 4.736591 6.573271 4.657583 7.539662 7.465180 8.766667 8.607922 5.146533 8.978353 9.453925 9.921649 9.104308 10.278903 10.638962 11.113433 10.326642 11.278648 11.041752 3.432129 3.910873 2.165003 3.434000 1.095893 2.177542 7.248234 7.124403 8.246518 9.324608 9.997037 8.670888 5.501166 10.612680 11.363849 12.016841 10.842736 12.286068 12.027512 5.008787 2.508193 4.345487 0.000000 6.400778 7.632532 5.355869 8.835145 8.360766 10.101167 9.195932 6.352410 10.245232 9.897794 11.332328 9.575681 11.572220 10.878872 12.544822 10.582907 12.657893 11.200773 3.935185 3.442477 3.453309 2.183075 2.183781 1.095061 8.763668 8.007669 9.418382 9.837186 11.428382 9.239523 5.849788 11.842373 11.527320 13.489015 11.029978 13.674464 12.063263 4.347551 4.361132 2.519312 2.514704 0.000000 C21H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:17,18,24,13,15,14,16,22,23,9,11,10,12,20,21,6,7,19,4,5,8,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:42O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s5;s1s2s3;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s3;s19;s19;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3667949 0.1270700 0.1033365 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= 16290 NPrTT= 83994 LenC2= 13655 LenP2D= 42653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.89D-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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -994.032356236420 -993.948305395133 0.084050841287 -994.266486112990 -0.318180717857 -994.300493344879 -0.034007231889 -994.410670929399 -0.110177584520 -994.417316451357 -0.006645521958 -994.418204638911 -0.000888187554 -994.418362424415 -0.000157785505 -994.418369897995 -0.000007473580 -994.418367773155 0.000002124840 -994.418376309980 -0.000008536825 -994.418373822893 0.000002487087 -994.418376869229 -0.000003046337 -994.418376931898 -0.000000062668 -994.418376934113 -0.000000002216 -994.418376934156 -0.000000000043 -994.418376934196 -0.000000000040 -994.418376934 17 9.893213690229e+02 -5.943433356327e+03 2.144008552529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652484 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= 720000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 5.59D+02 9.84D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.42D+02 2.70D+00. 126 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 5.46D-01 8.40D-02. 126 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.41D-04 1.17D-03. 95 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 6.60D-08 2.56D-05. 11 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 6.65D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.34D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 613 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.559 -2.342 229.814 -3.383 6.514 182.445 514.027 -14.083 435.081 -10.218 22.894 389.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6230S 2018-03-19T21:41:07.000+01:00 -18.74571 -14.04633 -14.03232 -10.03382 -9.96340 -9.95707 -9.95563 -9.92558 -9.91892 -9.91446 -9.91352 -9.91236 -9.91183 -9.91064 -9.90933 -9.90892 -9.90779 -9.90740 -9.90682 -9.90650 -9.90541 -9.90413 -9.90247 -9.89912 -0.97378 -0.90479 -0.87021 -0.78367 -0.77792 -0.77114 -0.70871 -0.69583 -0.68122 -0.68041 -0.67660 -0.67464 -0.63889 -0.59402 -0.57495 -0.56135 -0.55474 -0.54663 -0.54263 -0.51672 -0.51197 -0.49844 -0.48146 -0.47795 -0.45434 -0.43888 -0.42916 -0.41165 -0.40581 -0.39932 -0.39885 -0.39746 -0.38856 -0.38322 -0.38121 -0.37898 -0.37344 -0.37034 -0.36180 -0.35647 -0.33603 -0.32731 -0.32536 -0.31909 -0.31580 -0.30812 -0.30629 -0.30461 -0.30310 -0.29664 -0.27335 -0.24529 -0.23399 -0.22903 -0.22664 -0.22592 -0.21462 -0.21406 -0.19460 -0.05871 -0.04913 -0.04499 -0.03802 -0.03692 -0.03401 -0.00210 0.05183 0.05292 0.07253 0.08239 0.08996 0.09510 0.09966 0.10367 0.10539 0.10889 0.12152 0.12592 0.13194 0.13275 0.13576 0.13760 0.14260 0.14743 0.15517 0.15580 0.15869 0.17321 0.17566 0.18115 0.18552 0.19660 0.20427 0.20751 0.21490 0.21873 0.22544 0.23509 0.23838 0.24714 0.25134 0.25398 0.25894 0.26524 0.26724 0.27019 0.27634 0.28631 0.29142 0.29671 0.29807 0.30612 0.31311 0.31410 0.32151 0.32870 0.33158 0.33204 0.33543 0.34401 0.34697 0.35336 0.35709 0.36001 0.36216 0.36722 0.37025 0.37158 0.37313 0.37924 0.38391 0.38763 0.39333 0.39570 0.39731 0.39984 0.40174 0.40814 0.40980 0.41361 0.42034 0.42210 0.43073 0.43471 0.43825 0.44225 0.44643 0.45061 0.45163 0.47166 0.47484 0.48388 0.49169 0.49452 0.50370 0.51459 0.52468 0.55937 0.56854 0.57409 0.58187 0.59476 0.60377 0.60544 0.61360 0.61936 0.62170 0.63124 0.63609 0.64676 0.65183 0.65960 0.66398 0.66697 0.67948 0.69203 0.69714 0.70826 0.72766 0.74403 0.77428 0.78889 0.80716 0.81470 0.85523 0.85994 0.88444 0.89895 0.90782 0.91246 0.91699 0.92672 0.93648 0.94040 0.94925 0.95737 0.96678 0.97670 0.99743 1.00681 1.01792 1.02635 1.02828 1.04653 1.05791 1.06584 1.09420 1.11693 1.13054 1.13929 1.15588 1.17307 1.18466 1.19637 1.24679 1.25779 1.27763 1.29848 1.32525 1.34840 1.36120 1.38991 1.45807 1.49290 1.49442 1.51518 1.54956 1.70645 22.26967 22.30652 22.37006 22.43289 22.51095 22.53858 22.54552 22.55032 22.55726 22.55773 22.59462 22.62682 22.63250 22.65787 22.67406 22.68201 22.68496 22.68956 22.77027 22.77059 22.77965 31.48285 31.53301 41.54655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.237798 -0.271168 -0.460943 -0.238991 -0.306718 0.430500 0.469613 0.152212 -0.398664 -0.410556 -0.393174 -0.361743 -0.234875 -0.235328 -0.226631 -0.239298 -0.237315 -0.240161 0.481644 -0.446290 -0.339602 -0.196519 -0.215698 -0.257343 0.288758 0.249810 0.260413 0.231874 0.231292 0.258876 0.324069 0.226996 0.227480 0.224709 0.228533 0.227931 0.230269 0.221686 0.301457 0.225814 0.226324 0.228555 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.237798 -0.271168 -0.136874 0.049767 -0.056908 0.430500 0.469613 0.152212 -0.138251 -0.178682 -0.161881 -0.102868 -0.007879 -0.007848 -0.001921 -0.010766 -0.009384 -0.009892 0.481644 -0.224604 -0.038145 0.029295 0.010626 -0.028788 0.00000 -5.67144021e-01 1.37400812e+00 -2.10309956e-02 3.24559415e+02 -2.34243909e+00 2.29813507e+02 -3.38348417e+00 6.51442678e+00 1.82445015e+02 -4.9915 -2.1070 -0.0004 -0.0004 0.0006 1.0849 20.8389 25.9827 29.0626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8308 25.9576 29.0383 34.1483 36.7618 57.0081 75.0951 92.6083 120.6421 150.5021 166.6403 206.1851 220.6264 244.8160 276.7596 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