Gaussian 09 GINC-KIMIK2022 CBGUSER 000241617 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:19,17,18,15,16,9,10,12,11,14,7,13,8,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33OONN2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s3s7;s5s7;s6s8;s1s2;s4s7;s4;;s13;s13;s14s15;s14s16;s14;s9;s10;s11;s11;s12;s3;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28899.inp" -scrdir="/scratch/" chk=000241617.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 9 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 19 19 19 5 11 6 11 8 25 26 12 13 6 9 10 8 9 12 10 20 21 22 23 24 15 16 17 18 19 17 27 18 28 29 30 31 32 33 1.3996 1.4571 1.3792 1.4744 1.3906 1.003 1.002 1.2965 1.43 1.4281 1.3703 1.371 1.4227 1.4232 1.4704 1.4332 1.0942 1.0838 1.0978 1.0977 1.1054 1.407 1.407 1.4043 1.4043 1.4946 1.3944 1.0883 1.3944 1.0883 1.0887 1.0887 1.0981 1.0997 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 8 25 12 1 1 6 2 2 5 8 8 9 3 3 7 5 5 7 6 6 8 1 1 1 2 2 22 4 4 7 4 4 15 17 17 18 13 13 17 13 13 18 14 14 15 14 14 16 14 14 14 31 31 32 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 11 11 25 26 26 13 6 9 9 5 10 10 9 12 12 7 10 10 7 20 20 8 21 21 2 22 23 22 23 23 7 24 24 15 16 16 18 19 19 17 27 27 18 28 28 15 29 29 16 30 30 31 32 33 32 33 33 105.8109 106.1237 121.571 121.0144 117.4139 121.816 109.8211 128.112 122.0669 110.021 127.6102 122.3688 120.2202 121.03 118.7498 121.6262 116.7884 121.5854 117.4706 122.2155 120.3139 116.288 121.943 121.769 108.2233 108.3299 108.3287 107.371 107.3716 116.9355 120.587 123.9914 115.4216 119.7783 119.7742 120.1839 119.3708 120.3073 120.3192 119.6072 120.0003 120.3853 119.6076 120.0 120.3853 120.6154 119.9016 119.4828 120.6152 119.9037 119.4809 112.2441 110.757 112.229 107.25 106.8175 107.2523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 11 11 6 6 6 25 25 26 26 13 13 12 12 1 1 9 9 1 1 6 6 2 2 5 5 9 9 12 12 8 8 12 12 8 8 9 9 3 3 7 7 4 4 16 16 4 4 15 15 18 18 19 19 17 17 19 19 17 17 17 18 18 18 13 13 27 27 13 13 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 5 5 11 11 11 6 6 11 11 11 8 8 8 8 12 12 13 13 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 6 9 2 22 23 5 10 1 22 23 7 10 7 10 7 24 15 16 2 10 2 10 7 20 7 20 8 21 8 21 3 10 3 10 5 20 5 20 4 24 4 24 6 21 6 21 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 31 32 33 31 32 33 14 29 14 29 14 30 14 30 0.008 -179.9933 -0.0105 116.106 -116.127 -0.0043 179.9984 0.0092 -116.7286 116.7459 -0.1684 179.8527 -179.8623 0.1588 179.9937 0.0043 92.901 -92.985 -0.0024 179.9951 179.9989 -0.0036 -179.9989 -0.0004 -0.0004 179.9981 -179.9989 -0.0062 0.0041 179.9967 -179.9809 -0.003 0.0135 179.9914 0.0035 -179.995 -179.991 0.0105 179.9164 -0.0933 -0.0891 179.9012 179.9781 -0.0146 -0.0009 -179.9935 174.0485 -4.9764 -0.0411 -179.0659 -174.0495 4.9781 0.0403 179.068 -0.0789 179.7618 179.32 -0.8393 0.0781 -179.7624 -179.3207 0.8388 150.7139 -89.4426 30.3937 -29.8929 89.9506 -150.2131 0.0607 -179.7807 179.0817 -0.7597 -0.0591 179.782 -179.083 0.7582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8434 LenP2D= 27284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.77D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00837 0.01008 0.01157 0.01294 0.01541 0.01593 0.01737 0.01749 0.01806 0.01816 0.01817 0.01858 0.01895 0.01953 0.02005 0.02042 0.02056 0.02062 0.02089 0.02091 0.02099 0.02109 0.02114 0.02176 0.02258 0.03061 0.07162 0.07222 0.07312 0.09985 0.11579 0.11847 0.13734 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16130 0.16223 0.21412 0.22000 0.22367 0.23019 0.23146 0.24007 0.24515 0.24746 0.24938 0.24998 0.25000 0.25000 0.25403 0.27143 0.32901 0.33253 0.33570 0.33732 0.33893 0.33900 0.33932 0.33945 0.34341 0.34928 0.34959 0.34977 0.35014 0.35213 0.35530 0.36347 0.38706 0.38975 0.40367 0.41101 0.41261 0.41495 0.43200 0.44265 0.44675 0.45023 0.45536 0.45585 0.47038 0.47312 0.47515 0.48930 0.48994 0.52206 0.67528 RFO step: Lambda=-1.94107157D-06. 1 2 3 0.00161721 0.00000131 0.00000000 0.00000081 0.00000003 0.00000003 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 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 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 2.69384 2.79521 2.66205 2.82553 2.63675 1.91702 1.91937 2.47702 2.69106 2.67813 2.61215 2.62530 2.72326 2.71369 2.76845 2.71087 2.06497 2.06702 2.08607 2.08606 2.10008 2.68503 2.68497 2.68138 2.68133 2.87204 2.66670 2.07018 2.66675 2.07017 2.07400 2.07398 2.08766 2.09391 2.08770 1.84378 1.84318 2.13108 2.09413 2.05797 2.11924 1.92198 2.24546 2.11574 1.93192 2.21494 2.13632 2.09670 2.12309 2.06340 2.13788 2.05173 2.09357 2.06790 2.15186 2.06342 2.05612 2.11525 2.11181 1.88391 1.91113 1.91112 1.89323 1.89324 1.96919 2.14175 2.08557 2.05586 2.10393 2.10390 2.07332 2.05338 2.11480 2.11493 2.09858 2.07957 2.10492 2.09857 2.07958 2.10492 2.12120 2.08271 2.07927 2.12122 2.08269 2.07927 1.94557 1.94317 1.94561 1.87126 1.88338 1.87116 0.00011 -3.14147 -0.00016 2.05765 -2.05797 -0.00009 3.14155 0.00016 -2.06912 2.06943 -0.00147 3.14020 -3.14095 0.00072 3.14144 0.00025 1.60368 -1.60714 -0.00001 3.14154 3.14157 -0.00007 3.14158 0.00001 0.00001 -3.14156 3.14157 -0.00001 0.00003 -3.14155 3.14153 -0.00014 -0.00015 3.14136 0.00010 -3.14152 -3.14141 0.00017 3.14116 -0.00083 -0.00052 3.14067 3.14159 -0.00002 0.00007 -3.14153 3.08565 -0.03961 0.01208 -3.11318 -3.08570 0.03967 -0.01213 3.11324 -0.00766 3.13158 3.12116 -0.02279 0.00761 -3.13160 -3.12121 0.02277 2.63476 -1.55970 0.52894 -0.52006 1.56867 -2.62588 -0.00216 -3.14141 3.12285 -0.01639 0.00226 3.14147 -3.12287 0.01635 0.00007 -0.00004 0.00023 -0.00016 -0.00001 -0.00004 -0.00014 0.00021 0.00011 -0.00019 0.00015 0.00013 0.00016 0.00003 0.00019 0.00008 -0.00004 -0.00012 -0.00006 -0.00006 -0.00008 0.00000 -0.00001 -0.00004 -0.00004 0.00007 0.00005 -0.00003 0.00005 -0.00003 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 0.00002 0.00002 -0.00004 0.00008 -0.00004 0.00012 0.00001 0.00003 -0.00004 -0.00005 -0.00011 0.00015 0.00000 -0.00027 0.00027 -0.00036 0.00036 -0.00001 0.00000 0.00002 -0.00001 -0.00010 -0.00009 0.00019 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00014 0.00000 0.00003 -0.00003 0.00005 0.00004 -0.00009 -0.00003 0.00002 0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00001 0.00008 -0.00003 -0.00008 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00009 0.00002 0.00010 0.00002 -0.00006 -0.00004 -0.00003 0.00005 -0.00007 -0.00014 -0.00001 -0.00002 0.00011 -0.00005 -0.00008 -0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00006 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00009 0.00007 0.00000 0.00004 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0.00007 0.00027 0.00022 -0.00048 -0.00018 0.00009 0.00008 0.00028 -0.00029 0.00002 0.00027 -0.00029 0.00002 0.00006 0.00000 -0.00006 0.00007 0.00000 -0.00007 0.00037 -0.00014 0.00037 -0.00014 -0.00036 -0.00014 0.00000 -0.00001 0.00000 -0.00056 0.00057 0.00000 0.00001 0.00000 0.00063 -0.00063 0.00038 0.00035 -0.00034 -0.00036 0.00038 -0.00015 -0.00115 -0.00102 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00013 0.00039 -0.00011 0.00041 0.00002 0.00001 -0.00001 -0.00002 -0.00024 -0.00001 -0.00039 -0.00016 0.00021 0.00002 0.00036 0.00017 -0.00002 0.00020 -0.00044 -0.00022 0.00000 -0.00020 0.00041 0.00021 0.00025 0.00022 0.00020 -0.00019 -0.00021 -0.00024 0.00022 0.00000 -0.00002 -0.00024 -0.00017 0.00003 0.00003 0.00023 2.69422 2.79522 2.66282 2.82517 2.63659 1.91689 1.91905 2.47747 2.69113 2.67730 2.61245 2.62554 2.72390 2.71367 2.76875 2.71087 2.06486 2.06666 2.08590 2.08589 2.09983 2.68505 2.68498 2.68123 2.68119 2.87223 2.66669 2.07008 2.66674 2.07007 2.07378 2.07376 2.08739 2.09365 2.08743 1.84378 1.84325 2.13078 2.09459 2.05781 2.11959 1.92209 2.24558 2.11551 1.93182 2.21427 2.13710 2.09678 2.12201 2.06440 2.13641 2.05327 2.09351 2.06784 2.15221 2.06314 2.05565 2.11445 2.11309 1.88384 1.91076 1.91075 1.89296 1.89297 1.97050 2.14180 2.08545 2.05594 2.10420 2.10412 2.07284 2.05321 2.11489 2.11501 2.09886 2.07928 2.10493 2.09883 2.07929 2.10494 2.12126 2.08271 2.07921 2.12129 2.08270 2.07920 1.94594 1.94303 1.94598 1.87112 1.88302 1.87102 0.00010 -3.14148 -0.00016 2.05708 -2.05740 -0.00009 3.14156 0.00015 -2.06849 2.06879 -0.00110 3.14055 -3.14129 0.00036 -3.14137 0.00010 1.60253 -1.60816 -0.00001 3.14153 3.14158 -0.00007 3.14158 0.00003 0.00000 -3.14155 3.14157 0.00000 0.00004 -3.14153 3.14151 -0.00014 -0.00015 3.14138 0.00010 -3.14153 -3.14142 0.00013 3.14103 -0.00044 -0.00063 3.14109 -3.14158 -0.00001 0.00007 -3.14155 3.08541 -0.03962 0.01169 -3.11333 -3.08548 0.03969 -0.01177 3.11341 -0.00768 3.13178 3.12072 -0.02300 0.00760 -3.13181 -3.12080 0.02298 2.63500 -1.55948 0.52913 -0.52025 1.56846 -2.62612 -0.00194 -3.14141 3.12284 -0.01663 0.00209 3.14151 -3.12284 0.01658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000077 0.008313 0.001617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.009392e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 9 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 19 19 19 5 11 6 11 8 25 26 12 13 6 9 10 8 9 12 10 20 21 22 23 24 15 16 17 18 19 17 27 18 28 29 30 31 32 33 1.4255 1.4792 1.4087 1.4952 1.3953 1.0144 1.0157 1.3108 1.424 1.4172 1.3823 1.3893 1.4411 1.436 1.465 1.4345 1.0927 1.0938 1.1039 1.1039 1.1113 1.4209 1.4208 1.4189 1.4189 1.5198 1.4112 1.0955 1.4112 1.0955 1.0975 1.0975 1.1047 1.1081 1.1048 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 6 8 8 25 12 1 1 6 2 2 5 8 8 9 3 3 7 5 5 7 6 6 8 1 1 1 2 2 22 4 4 7 4 4 15 17 17 18 13 13 17 13 13 18 14 14 15 14 14 16 14 14 14 31 31 32 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 11 11 25 26 26 13 6 9 9 5 10 10 9 12 12 7 10 10 7 20 20 8 21 21 2 22 23 22 23 23 7 24 24 15 16 16 18 19 19 17 27 27 18 28 28 15 29 29 16 30 30 31 32 33 32 33 33 105.6406 105.6065 122.1018 119.9849 117.9133 121.4234 110.1215 128.6552 121.2233 110.6911 126.9066 122.4023 120.1322 121.6439 118.2239 122.4914 117.5556 119.953 118.4821 123.2924 118.2255 117.8072 121.1949 120.9979 107.9403 109.4996 109.4991 108.4742 108.4745 112.8264 122.7134 119.4943 117.7923 120.5464 120.5447 118.7927 117.6502 121.1692 121.1764 120.2399 119.1506 120.6028 120.239 119.1513 120.6031 121.536 119.3304 119.1335 121.5371 119.3296 119.1332 111.473 111.3352 111.4754 107.2155 107.9096 107.2098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 11 5 5 5 11 11 6 6 6 25 25 26 26 13 13 12 12 1 1 9 9 1 1 6 6 2 2 5 5 9 9 12 12 8 8 12 12 8 8 9 9 3 3 7 7 4 4 16 16 4 4 15 15 18 18 19 19 17 17 19 19 17 17 17 18 18 18 13 13 27 27 13 13 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 5 5 11 11 11 6 6 11 11 11 8 8 8 8 12 12 13 13 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 6 9 2 22 23 5 10 1 22 23 7 10 7 10 7 24 15 16 2 10 2 10 7 20 7 20 8 21 8 21 3 10 3 10 5 20 5 20 4 24 4 24 6 21 6 21 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 31 32 33 31 32 33 14 29 14 29 14 30 14 0.0062 -179.9927 -0.0092 117.8945 -117.9131 -0.0053 179.9976 0.009 -118.5518 118.5694 -0.0844 179.9201 -179.9631 0.0414 -180.0089 0.0141 91.8841 -92.0821 -0.0005 179.9968 179.9984 -0.0043 179.9992 0.0004 0.0004 -179.9983 179.9986 -0.0005 0.0018 -179.9973 179.9966 -0.008 -0.0087 179.9867 0.0056 -179.9956 -179.9893 0.0095 179.9753 -0.0474 -0.03 179.9474 -180.0001 -0.001 0.0042 -179.9966 176.7945 -2.2694 0.6922 -178.3718 -176.7973 2.2729 -0.6949 178.3754 -0.4387 179.4265 178.8294 -1.3055 0.4359 -179.4276 -178.8321 1.3045 150.9604 -89.3642 30.3058 -29.7975 89.878 -150.4521 -0.1239 -179.9893 178.9263 -0.9391 0.1295 179.9932 -178.9271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,17,18,15,16,9,10,12,11,14,7,13,8,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33OONN2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s3s7;s5s7;s6s8;s1s2;s4s7;s4;;s13;s13;s14s15;s14s16;s14;s9;s10;s11;s11;s12;s3;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375002 0.000000 5.541054 4.865281 0.000000 5.208894 6.330426 4.206785 0.000000 1.399551 2.300128 4.161833 4.185892 0.000000 2.313840 1.379219 3.635516 5.042942 1.428149 0.000000 3.734173 4.147901 2.456093 2.404814 2.388026 2.785559 0.000000 4.154123 3.709539 1.390566 3.694944 2.771446 2.382031 1.422663 0.000000 2.490763 3.597649 3.748763 2.817771 1.370320 2.448547 1.423231 2.467347 0.000000 3.616084 2.467789 2.404992 4.896807 2.452721 1.371024 2.492734 1.433154 2.889666 0.000000 1.457098 1.474395 5.906960 6.436285 2.278845 2.281568 4.609428 4.602134 3.623944 3.627008 0.000000 4.975971 5.616388 2.910819 1.296479 3.729199 4.255983 1.470429 2.518502 2.490166 3.840196 5.999198 0.000000 6.603790 7.752578 5.130539 1.430011 5.614794 6.449881 3.739968 4.901895 4.245576 6.201069 7.858592 2.383401 0.000000 9.327970 10.557298 7.536717 4.230952 8.405247 9.249955 6.512519 7.569730 7.034959 8.928799 10.628541 5.090053 2.804747 0.000000 7.381841 8.541804 5.826097 2.454191 6.428873 7.253214 4.594328 5.688116 5.090532 6.984322 8.636543 3.278738 1.406988 2.431249 0.000000 7.380011 8.541441 5.828491 2.454128 6.427791 7.253123 4.594593 5.689457 5.089320 6.985286 8.635195 3.279272 1.406974 2.431240 2.439217 0.000000 8.719979 9.922967 7.005186 3.725290 7.794308 8.627681 5.934026 6.990744 6.444226 8.323017 10.000919 4.558480 2.421270 1.404315 1.394406 2.803291 0.000000 8.718456 9.922670 7.007170 3.725262 7.793436 8.627617 5.934241 6.991838 6.443290 8.323832 9.999778 4.558872 2.421275 1.404295 2.803299 1.394420 2.424581 0.000000 10.798997 12.051809 8.909360 5.725350 9.896524 10.742422 7.997746 9.022274 8.526441 10.396642 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2.816035 0.000000 8.850868 10.022431 7.008101 3.758802 7.887002 8.684365 5.966733 7.009308 6.524817 8.342048 10.137211 4.577958 2.455543 1.418897 2.816012 1.411183 2.428014 0.000000 11.000472 12.198517 8.910344 5.811650 10.046796 10.841861 8.068513 9.060701 8.664541 10.441223 12.313140 6.622062 4.388584 1.519819 3.863943 3.864017 2.560365 2.560432 0.000000 2.879471 4.506977 4.658900 2.491531 2.182437 3.449308 2.177270 3.470251 1.092735 3.970514 4.250843 2.665908 3.834974 6.620646 4.688845 4.687162 6.023034 6.021764 8.123820 0.000000 4.496880 2.808223 2.660240 5.902039 3.452362 2.168090 3.487645 2.206927 3.971904 1.093822 4.209584 4.738920 7.124775 9.800986 7.883744 7.885532 9.186288 9.187813 11.249557 5.064303 0.000000 2.120522 2.121391 6.638250 7.145534 3.047209 3.039915 5.363567 5.360709 4.345710 4.336211 1.103902 6.715018 8.550884 11.383059 9.462466 9.220456 10.828509 10.619263 12.892540 4.851936 4.791584 0.000000 2.120514 2.121392 6.638428 7.145733 3.047336 3.040041 5.363788 5.360885 4.345892 4.336353 1.103898 6.715324 8.551193 11.383458 9.222038 9.461574 10.620688 10.827851 12.892967 4.852112 4.791694 1.839204 0.000000 5.972767 6.305974 2.605166 2.094645 4.630542 4.897673 2.213480 2.750044 3.484700 4.177982 6.888582 1.111315 2.612150 4.962294 3.357741 3.360159 4.470715 4.472503 6.372579 3.770507 4.894210 7.551961 7.552494 0.000000 6.270045 5.829899 1.014445 3.921548 4.844810 4.523952 2.731842 2.116697 4.153963 3.360290 6.796266 2.661992 4.572321 6.737107 5.200868 5.205193 6.248530 6.252085 8.051371 4.859603 3.674273 7.454867 7.454762 1.962004 0.000000 6.131279 5.034344 1.015687 5.286308 4.786943 3.975771 3.399505 2.096439 4.588367 2.596318 6.271052 3.975578 6.157979 8.459858 6.810467 6.813992 7.929954 7.932944 9.788848 5.536278 2.395793 6.891399 6.891392 3.573295 1.739370 0.000000 7.173638 8.280272 5.732785 2.692114 6.222589 6.995866 4.484807 5.530398 4.950987 6.739574 8.396054 3.349505 2.176084 3.461416 1.095493 3.436676 2.182994 3.911351 4.742358 4.542769 7.606761 9.201834 8.757862 3.497490 5.174972 6.661841 0.000000 7.170959 8.280174 5.738396 2.692060 6.221419 6.996369 4.486469 5.533828 4.949856 6.742045 8.394146 3.351932 2.176058 3.461418 3.436681 1.095488 3.911368 2.183017 4.742446 4.539731 7.610051 8.755268 9.199933 3.501592 5.182659 6.668214 4.338206 0.000000 9.550586 10.710558 7.686337 4.636372 8.611056 9.391184 6.734144 7.728174 7.281719 9.040721 10.822657 5.396404 3.443915 2.177966 2.168849 3.913494 1.097512 3.426148 2.764696 6.784988 9.860144 11.572482 11.222818 5.257053 6.925187 8.575030 2.503270 5.008777 0.000000 9.548595 10.710491 7.690501 4.636341 8.610222 9.391564 6.735249 7.730619 7.280961 9.042558 10.821194 5.397902 3.443889 2.177927 3.913465 2.168865 3.426141 1.097505 2.764802 6.782972 9.862673 11.220660 11.571139 5.259759 6.930905 8.579958 5.008754 2.503291 4.338502 0.000000 11.389711 12.673368 9.531035 6.301259 10.492136 11.336591 8.596268 9.630595 9.117093 10.989780 12.728062 7.174535 4.907445 2.181638 4.619347 4.118070 3.432438 2.726451 1.104740 8.522379 11.820358 13.231486 13.355653 6.987062 8.693603 10.420321 5.570230 4.822736 3.758711 2.521605 0.000000 11.565693 12.583132 8.934330 6.298411 10.519766 11.198021 8.397339 9.252497 9.146096 10.667656 12.818492 6.932551 4.890458 2.182433 4.362817 4.365506 3.094016 3.097720 1.108051 8.714927 11.398437 13.415932 13.416055 6.509146 8.012227 9.746250 5.201408 5.205377 3.201336 3.207720 1.781240 0.000000 11.389446 12.673812 9.532595 6.301256 10.492236 11.337130 8.596889 9.631660 9.117157 10.990753 12.728065 7.175266 4.907522 2.181686 4.119387 4.618276 2.728412 3.430940 1.104765 8.522003 11.821583 13.355014 13.232013 6.988573 8.695067 10.421975 4.824682 5.568585 2.525322 3.756216 1.786502 1.781195 0.000000 1.1028600 0.1328314 0.1239945 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8393 LenP2D= 27121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.90D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.535159741828 -838.637388652929 -0.102228911102 -838.756899120464 -0.119510467534 -838.717479634735 0.039419485729 -838.806987796216 -0.089508161480 -838.814956027002 -0.007968230786 -838.815789330876 -0.000833303875 -838.815960462606 -0.000171131730 -838.815979767637 -0.000019305030 -838.815964106423 0.000015661213 -838.815964194750 -0.000000088326 -838.815964469776 -0.000000275026 -838.815964586598 -0.000000116823 -838.815964608215 -0.000000021617 -838.815964609484 -0.000000001269 -838.815964609512 -0.000000000028 -838.815964609565 -0.000000000053 -838.815964609549 0.000000000016 -838.815964610 18 8.355056209826e+02 -4.493015753313e+03 1.549898122859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76460857e-01 -1.31638766e+00 -1.23535695e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002134174 0.014244813 -0.000009248 -0.017833407 -0.005674277 -0.000000589 0.001254852 0.003861552 -0.000020858 0.015456906 0.004795710 0.000005686 -0.001379189 -0.012207442 0.000005492 0.014033904 0.011952993 -0.000009494 0.011151786 -0.001028351 0.000012397 -0.004933816 -0.012139984 0.000040598 0.002415049 0.007493696 -0.000013916 0.008938794 -0.003407428 0.000004563 -0.005409324 0.003598778 -0.000004072 -0.021706327 -0.003315407 -0.000011884 -0.018450224 0.002597648 -0.000000297 0.007520376 0.001951592 0.000020263 -0.004490826 -0.000459403 -0.005020418 -0.004509153 -0.000424860 0.005020010 0.002263618 -0.000658915 -0.002630708 0.002272774 -0.000645662 0.002638330 0.011423197 0.000637168 0.000000115 0.001158474 -0.002875251 0.000001876 -0.003253291 -0.005255154 0.000003339 -0.006505229 0.004416915 -0.000702765 -0.006505256 0.004417713 0.000698890 0.008768293 0.000519030 0.000004019 0.009839994 -0.002766246 -0.000003074 -0.008712692 -0.008712496 0.000002124 -0.003707345 0.000528447 -0.003162485 -0.003705908 0.000547031 0.003152030 0.003361245 0.000083251 -0.004255142 0.003359620 0.000108121 0.004247115 0.001124411 0.001205627 0.004280471 0.003476057 -0.004599544 -0.000014711 0.001148462 0.001210336 -0.004277656 0.021706327 0.006067468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.823229423429 -838.823257648895 -0.000028225466 -838.823253290200 0.000004358694 -838.823261478296 -0.000008188095 -838.823261945665 -0.000000467370 -838.823262020675 -0.000000075009 -838.823262024896 -0.000000004222 -838.823262025979 -0.000000001082 -838.823262026025 -0.000000000046 -838.823262026038 -0.000000000013 -838.823262026029 0.000000000009 -838.823262026 11 8.347407201382e+02 -4.468323178781e+03 1.538004083197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817230 -18.807145 -14.020314 -13.993004 -10.019168 -9.977521 -9.969111 -9.962825 -9.948394 -9.929313 -9.915760 -9.915668 -9.909298 -9.902821 -9.894822 -9.894794 -9.894274 -9.894256 -9.885232 -1.029668 -0.946414 -0.858190 -0.846931 -0.779384 -0.762392 -0.709264 -0.684198 -0.680777 -0.664192 -0.635068 -0.611214 -0.582711 -0.569549 -0.540281 -0.539373 -0.511068 -0.499205 -0.490078 -0.462270 -0.457554 -0.455246 -0.442911 -0.410356 -0.409978 -0.404452 -0.397595 -0.378485 -0.369496 -0.367641 -0.366652 -0.362624 -0.362328 -0.337536 -0.324094 -0.319099 -0.317170 -0.316058 -0.311064 -0.300852 -0.297651 -0.281090 -0.238467 -0.230829 -0.215949 -0.209432 -0.174816 -0.167429 -0.077012 -0.029284 -0.024400 -0.018277 0.013797 0.024064 0.040347 0.049369 0.065994 0.093904 0.095635 0.102600 0.105527 0.110134 0.118348 0.130505 0.139201 0.149424 0.157863 0.163240 0.163350 0.165495 0.174479 0.176791 0.178341 0.181099 0.204427 0.207041 0.210295 0.227145 0.231943 0.233808 0.239277 0.244277 0.254553 0.258227 0.269066 0.269451 0.270630 0.279846 0.291193 0.300233 0.302562 0.316831 0.331121 0.338535 0.341204 0.341480 0.349747 0.356702 0.364838 0.366801 0.371504 0.373955 0.385619 0.390105 0.401684 0.405107 0.406655 0.408854 0.412084 0.417376 0.423447 0.423559 0.429063 0.437413 0.442949 0.446533 0.468066 0.471092 0.497113 0.504720 0.508160 0.508944 0.513419 0.536333 0.558433 0.563590 0.564775 0.615592 0.624018 0.627409 0.640893 0.641111 0.653302 0.663326 0.672451 0.712973 0.725394 0.741249 0.751009 0.760289 0.770309 0.777310 0.810900 0.813416 0.817705 0.832924 0.875617 0.896282 0.911485 0.937154 0.942954 0.960388 0.968787 0.973554 0.982120 0.999421 1.006178 1.034885 1.049815 1.050709 1.073314 1.074525 1.085354 1.088156 1.140352 1.158109 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85926 0.95304 0.91102 0.94897 1.11478 1.34301 0.16473 0.36249 0.47512 1.13241 0.85925 0.95437 0.90928 1.07352 1.00954 1.32229 0.30832 0.22462 0.47164 1.15901 0.83143 0.80918 0.76141 0.98323 0.95018 1.22546 0.22350 0.19460 0.56177 1.15964 0.83046 0.86717 0.79952 0.95679 1.10716 0.87978 -0.02443 0.26251 0.28106 1.17433 0.81396 0.76514 0.31664 0.93229 0.76702 0.87964 -0.07605 0.02104 0.22041 1.17440 0.81392 0.77620 0.30913 0.75154 0.97286 0.83192 -0.00042 -0.05086 0.20134 1.17424 0.81401 0.74103 0.44884 0.89121 0.89126 0.85348 -0.14360 -0.23357 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10.2337 14.1074 0.0130 0.0994 -8874.3753 -832.9561 -358.1422 -351.7831 -0.1210 92.6270 -0.1559 -0.1789 0.1063 -1717.2319 -1608.8178 -259.3143 0.3057 -0.1254 -17.1086 0 -838.823262 2.79E-9 1.116E-4 5.8920091,0.0013977,-5.8934069,-2.2460213,0.0014343,0.0198885 C01 [X(C15H14N2O2)] -0.489335 -1.4195942 0.0000902 @ -0.000085445 0.000025685 -0.000000176 -0.000216929 0.000206301 -0.000000174 0.000115609 0.000016218 -0.000019773 0.000039672 0.000131323 0.000022037 -0.000278068 -0.000116127 0.000000726 0.000461243 0.000213284 -0.000000086 0.000044738 0.000324056 -0.000006801 -0.000249252 -0.000245134 0.000007563 0.000058303 -0.000005735 -0.000003154 -0.000086505 -0.000307991 0.000000534 -0.000235706 0.000019961 0.000000024 0.000087941 -0.000409697 0.000005884 -0.000026989 0.000049160 -0.000012401 -0.000072860 -0.000005375 -0.000004534 0.000022508 -0.000024879 0.000022415 0.000019378 -0.000010633 -0.000020369 0.000090773 0.000010520 -0.000035144 0.000086151 0.000009529 0.000036840 0.000019949 0.000006795 0.000000819 -0.000013165 -0.000040654 0.000000859 -0.000036836 0.000182050 -0.000000564 0.000127043 -0.000079388 0.000023224 0.000127102 -0.000079535 -0.000023184 -0.000064091 0.000064242 -0.000007362 -0.000037912 0.000008228 0.000007315 0.000130511 0.000072545 0.000006627 -0.000003002 -0.000008756 0.000038235 -0.000003112 -0.000009163 -0.000039265 -0.000036339 -0.000002168 0.000067533 -0.000036741 -0.000003054 -0.000067589 0.000031801 -0.000033263 -0.000092688 -0.000011416 0.000074894 0.000000166 0.000031644 -0.000033240 0.000092460 240.17269999999985 AuxInfo=1/0/N:19,17,18,15,16,9,10,12,11,14,7,13,8,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33OONN2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s3s7;s5s7;s6s8;s1s2;s4s7;s4;;s13;s13;s14s15;s14s16;s14;s9;s10;s11;s11;s12;s3;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241617 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,17,18,15,16,9,10,12,11,14,7,13,8,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33OONN2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s3s7;s5s7;s6s8;s1s2;s4s7;s4;;s13;s13;s14s15;s14s16;s14;s9;s10;s11;s11;s12;s3;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21443.inp" -scrdir="/scratch/" chk=000241617-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000457 0.000111 0.008783 0.002360 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.324638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.7551078415 218 512 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,17,18,15,16,9,10,12,11,14,7,13,8,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33OONN2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s3s7;s5s7;s6s8;s1s2;s4s7;s4;;s13;s13;s14s15;s14s16;s14;s9;s10;s11;s11;s12;s3;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405424 0.000000 5.618231 4.918885 0.000000 5.279189 6.405886 4.270813 0.000000 1.425517 2.324582 4.213697 4.238154 0.000000 2.330355 1.408697 3.677352 5.082429 1.417207 0.000000 3.793368 4.198010 2.486740 2.437210 2.422006 2.802200 0.000000 4.227489 3.764693 1.395309 3.742887 2.818809 2.418113 1.441088 0.000000 2.530706 3.629632 3.785198 2.857141 1.382290 2.439299 1.436022 2.493308 0.000000 3.652507 2.502977 2.420059 4.926554 2.459382 1.389251 2.489768 1.434528 2.878210 0.000000 1.479163 1.495208 5.984592 6.523377 2.314514 2.313738 4.677935 4.679601 3.673300 3.674847 0.000000 5.016971 5.659719 2.960043 1.310782 3.748633 4.266960 1.465003 2.537361 2.489623 3.842103 6.054753 0.000000 6.675275 7.817866 5.161966 1.424046 5.662040 6.477474 3.753085 4.922291 4.280626 6.210978 7.942990 2.385876 0.000000 9.493357 10.681839 7.542933 4.291834 8.527312 9.329702 6.565972 7.601243 7.145106 8.963503 10.796604 5.129884 2.868934 0.000000 7.482055 8.627198 5.851949 2.470513 6.500152 7.299168 4.621320 5.714054 5.149560 7.004991 8.747172 3.293163 1.420857 2.469670 0.000000 7.480586 8.627132 5.855056 2.470465 6.499504 7.299429 4.622222 5.715925 5.148930 7.006327 8.746121 3.294551 1.420824 2.469683 2.445863 0.000000 8.852071 10.022470 7.005538 3.758821 7.887510 8.684133 5.966032 7.007794 6.525289 8.340929 10.138085 4.576965 2.455559 1.418924 1.411156 2.816034 0.000000 8.850868 10.022431 7.008101 3.758802 7.887002 8.684365 5.966733 7.009308 6.524817 8.342048 10.137211 4.577958 2.455542 1.418897 2.816012 1.411182 2.428014 0.000000 11.000471 12.198517 8.910345 5.811649 10.046796 10.841861 8.068513 9.060701 8.664541 10.441223 12.313139 6.622062 4.388584 1.519818 3.863943 3.864017 2.560365 2.560432 0.000000 2.879471 4.506977 4.658900 2.491531 2.182438 3.449309 2.177270 3.470251 1.092735 3.970515 4.250843 2.665907 3.834974 6.620646 4.688844 4.687162 6.023034 6.021763 8.123819 0.000000 4.496880 2.808223 2.660240 5.902040 3.452363 2.168090 3.487645 2.206927 3.971904 1.093822 4.209584 4.738921 7.124776 9.800986 7.883744 7.885533 9.186289 9.187813 11.249557 5.064303 0.000000 2.120522 2.121391 6.638250 7.145535 3.047209 3.039915 5.363567 5.360709 4.345710 4.336211 1.103902 6.715018 8.550884 11.383059 9.462466 9.220456 10.828509 10.619263 12.892539 4.851936 4.791584 0.000000 2.120513 2.121392 6.638428 7.145733 3.047336 3.040041 5.363788 5.360884 4.345892 4.336353 1.103898 6.715324 8.551193 11.383459 9.222037 9.461574 10.620688 10.827851 12.892967 4.852112 4.791694 1.839204 0.000000 5.972767 6.305973 2.605166 2.094645 4.630542 4.897673 2.213480 2.750044 3.484700 4.177982 6.888582 1.111315 2.612151 4.962295 3.357742 3.360159 4.470716 4.472504 6.372580 3.770507 4.894210 7.551961 7.552493 0.000000 6.270045 5.829899 1.014444 3.921549 4.844810 4.523952 2.731842 2.116698 4.153964 3.360289 6.796266 2.661993 4.572322 6.737108 5.200868 5.205194 6.248531 6.252085 8.051372 4.859602 3.674273 7.454867 7.454761 1.962004 0.000000 6.131278 5.034344 1.015686 5.286309 4.786943 3.975770 3.399504 2.096439 4.588367 2.596317 6.271051 3.975578 6.157979 8.459859 6.810467 6.813992 7.929954 7.932943 9.788848 5.536277 2.395792 6.891398 6.891391 3.573295 1.739370 0.000000 7.173637 8.280272 5.732785 2.692113 6.222589 6.995866 4.484807 5.530398 4.950986 6.739575 8.396054 3.349504 2.176084 3.461416 1.095493 3.436675 2.182994 3.911351 4.742358 4.542768 7.606761 9.201834 8.757861 3.497490 5.174973 6.661841 0.000000 7.170959 8.280174 5.738396 2.692060 6.221418 6.996369 4.486469 5.533828 4.949855 6.742045 8.394145 3.351932 2.176058 3.461418 3.436681 1.095488 3.911369 2.183017 4.742446 4.539730 7.610051 8.755268 9.199932 3.501592 5.182659 6.668214 4.338205 0.000000 9.550586 10.710558 7.686338 4.636372 8.611056 9.391185 6.734145 7.728174 7.281720 9.040722 10.822657 5.396405 3.443915 2.177966 2.168849 3.913494 1.097512 3.426149 2.764696 6.784989 9.860144 11.572482 11.222818 5.257054 6.925188 8.575031 2.503271 5.008778 0.000000 9.548595 10.710491 7.690502 4.636341 8.610223 9.391564 6.735249 7.730619 7.280961 9.042559 10.821194 5.397902 3.443889 2.177928 3.913466 2.168865 3.426142 1.097506 2.764802 6.782972 9.862674 11.220660 11.571139 5.259760 6.930905 8.579959 5.008754 2.503292 4.338503 0.000000 11.389712 12.673368 9.531036 6.301259 10.492137 11.336592 8.596269 9.630596 9.117094 10.989781 12.728062 7.174535 4.907445 2.181638 4.619348 4.118070 3.432439 2.726452 1.104740 8.522380 11.820358 13.231487 13.355653 6.987063 8.693604 10.420322 5.570231 4.822737 3.758712 2.521606 0.000000 11.565692 12.583131 8.934330 6.298410 10.519765 11.198021 8.397339 9.252497 9.146096 10.667656 12.818491 6.932551 4.890457 2.182432 4.362816 4.365505 3.094016 3.097720 1.108051 8.714926 11.398437 13.415932 13.416055 6.509147 8.012227 9.746249 5.201408 5.205377 3.201336 3.207720 1.781240 0.000000 11.389446 12.673812 9.532595 6.301256 10.492236 11.337130 8.596889 9.631660 9.117157 10.990753 12.728065 7.175266 4.907522 2.181686 4.119387 4.618275 2.728412 3.430940 1.104766 8.522003 11.821583 13.355014 13.232013 6.988574 8.695068 10.421975 4.824682 5.568585 2.525322 3.756217 1.786502 1.781195 0.000000 C15H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,17,18,15,16,9,10,12,11,14,7,13,8,5,6,3,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33OONN2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s3s7;s5s7;s6s8;s1s2;s4s7;s4;;s13;s13;s14s15;s14s16;s14;s9;s10;s11;s11;s12;s3;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1028599 0.1328314 0.1239945 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8393 LenP2D= 27121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.90D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.561049342087 -838.656189153822 -0.095139811735 -838.761019425645 -0.104830271823 -838.110259179534 0.650760246112 -838.738773816340 -0.628514636806 -838.822586902069 -0.083813085729 -838.823087940504 -0.000501038436 -838.823242693204 -0.000154752700 -838.823258483801 -0.000015790597 -838.823261570889 -0.000003087088 -838.823261645582 -0.000000074693 -838.823261950118 -0.000000304536 -838.823261816219 0.000000133899 -838.823262045022 -0.000000228802 -838.823262065457 -0.000000020435 -838.823262066324 -0.000000000867 -838.823262066557 -0.000000000234 -838.823262066581 -0.000000000024 -838.823262067 18 8.347407180187e+02 -4.468323161877e+03 1.538004073950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185833. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 9.54D+02 2.14D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.86D+02 3.60D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.55D+00 1.17D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.31D-03 3.95D-03. 82 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 3.29D-07 5.26D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.24D-11 4.74D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.44D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.201 2.094 156.229 0.010 0.059 121.739 606.436 -13.872 325.642 0.054 0.146 230.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2028.100S 2018-01-15T17:47:05.000+01:00 -18.81723 -18.80714 -14.02031 -13.99300 -10.01917 -9.97752 -9.96911 -9.96283 -9.94839 -9.92931 -9.91576 -9.91567 -9.90930 -9.90282 -9.89482 -9.89479 -9.89427 -9.89426 -9.88523 -1.02967 -0.94641 -0.85819 -0.84693 -0.77938 -0.76239 -0.70926 -0.68420 -0.68078 -0.66419 -0.63507 -0.61121 -0.58271 -0.56955 -0.54028 -0.53937 -0.51107 -0.49921 -0.49008 -0.46227 -0.45755 -0.45525 -0.44291 -0.41036 -0.40998 -0.40445 -0.39760 -0.37849 -0.36950 -0.36764 -0.36665 -0.36262 -0.36233 -0.33754 -0.32409 -0.31910 -0.31717 -0.31606 -0.31106 -0.30085 -0.29765 -0.28109 -0.23847 -0.23083 -0.21595 -0.20943 -0.17482 -0.16743 -0.07701 -0.02928 -0.02440 -0.01828 0.01380 0.02406 0.04035 0.04937 0.06599 0.09390 0.09563 0.10260 0.10553 0.11013 0.11835 0.13050 0.13920 0.14942 0.15786 0.16324 0.16335 0.16549 0.17448 0.17679 0.17834 0.18110 0.20443 0.20704 0.21030 0.22715 0.23194 0.23381 0.23928 0.24428 0.25455 0.25823 0.26907 0.26945 0.27063 0.27985 0.29119 0.30023 0.30256 0.31683 0.33112 0.33853 0.34120 0.34148 0.34975 0.35670 0.36484 0.36680 0.37150 0.37395 0.38562 0.39011 0.40168 0.40511 0.40665 0.40885 0.41208 0.41738 0.42345 0.42356 0.42906 0.43741 0.44295 0.44653 0.46807 0.47109 0.49711 0.50472 0.50816 0.50894 0.51342 0.53633 0.55843 0.56359 0.56478 0.61559 0.62402 0.62741 0.64089 0.64111 0.65330 0.66333 0.67245 0.71297 0.72539 0.74125 0.75101 0.76029 0.77031 0.77731 0.81090 0.81342 0.81771 0.83292 0.87562 0.89628 0.91148 0.93715 0.94295 0.96039 0.96879 0.97355 0.98212 0.99942 1.00618 1.03489 1.04981 1.05071 1.07331 1.07453 1.08535 1.08816 1.14035 1.15811 1.17168 1.17904 1.19803 1.22937 1.27876 1.31988 1.33442 1.33523 1.38747 1.42681 1.47427 1.51996 1.74831 1.76942 22.25707 22.35224 22.45306 22.51015 22.54268 22.56774 22.58604 22.59447 22.62171 22.66517 22.69225 22.70355 22.70970 22.77704 22.79202 31.48254 31.56846 41.52753 41.54764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.264826 -0.265254 -0.699757 -0.119653 0.185588 0.219975 0.315880 0.401304 -0.497154 -0.556723 -0.202168 -0.376682 0.299586 0.435632 -0.385244 -0.385199 -0.372384 -0.373131 -0.809390 0.299496 0.241291 0.237583 0.237588 0.189916 0.314625 0.315881 0.242048 0.242072 0.226029 0.226050 0.223055 0.230863 0.223099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.264826 -0.265254 -0.069250 -0.119653 0.185588 0.219975 0.315880 0.401304 -0.197658 -0.315432 0.273003 -0.186766 0.299586 0.435632 -0.143196 -0.143126 -0.146355 -0.147080 -0.132373 0.00000 -4.84848935e-01 1.42113897e+00 -4.53464531e-04 3.53200651e+02 2.09422655e+00 1.56229093e+02 1.02454747e-02 5.88285177e-02 1.21738822e+02 -90.3704 -60.3440 -6.2205 -3.7646 -3.7319 -0.0010 -0.0009 -0.0007 22.5165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -90.3487 -60.3249 22.4143 26.8044 39.4628 64.9552 113.0716 116.3719 172.6551 174.2815 246.7696 273.3286 308.7126 323.0573 327.9736 378.3307 381.6023 385.2636 398.7323 422.9136 438.6166 460.3993 495.9949 515.7546 562.5124 589.9994 635.7905 655.9272 678.9017 715.4974 718.8622 732.2304 741.8688 769.8886 819.0694 823.9119 831.1099 836.5021 845.2318 878.2446 912.5470 937.0994 946.9239 959.1380 977.6194 984.0154 1006.9819 1028.4485 1031.3657 1046.2089 1064.6069 1114.7311 1118.7022 1145.8119 1181.1436 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