Gaussian 09 GINC-KIMIK2066 CBGUSER 000134408 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:12,14,10,11,7,8,9,5,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s9;s1s3s4;s4;s7;s8;s10;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24815.inp" -scrdir="/scratch/" chk=000134408.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000134408 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 12 14 14 14 6 13 9 13 13 14 22 6 7 9 8 10 15 11 16 12 11 17 18 19 20 21 23 24 25 1.3629 1.4077 1.2462 1.2274 1.3797 1.4444 1.0154 1.3947 1.3949 1.4563 1.3949 1.3949 1.0865 1.395 1.0866 1.5238 1.3948 1.0861 1.0861 1.0926 1.0934 1.0942 1.0927 1.0926 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 13 14 6 6 7 1 1 5 5 5 10 6 6 11 2 2 5 7 7 11 8 8 10 9 9 9 19 19 20 1 1 3 4 4 4 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 14 22 22 7 9 9 5 8 8 10 15 15 11 16 16 5 12 12 11 17 17 10 18 18 19 20 21 20 21 21 3 4 4 23 24 25 24 25 25 114.8797 123.5644 118.2218 118.2137 120.0024 120.8976 119.1 120.8962 119.1012 120.0026 119.995 121.72 118.2793 119.9986 120.4229 119.5785 121.3769 118.4157 120.2073 120.006 120.0222 119.9716 119.9955 120.0009 120.0036 109.6183 110.831 108.9885 110.4547 109.4846 107.4172 123.7155 110.6785 125.6059 108.1713 111.4206 108.1866 109.8399 109.3084 109.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 14 14 22 22 13 13 13 22 22 22 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 15 15 6 6 16 16 2 2 2 5 5 5 7 7 17 17 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 5 8 3 4 1 3 1 3 23 24 25 23 24 25 1 8 1 8 10 15 10 15 2 12 2 12 11 16 11 16 11 17 11 17 10 18 10 18 19 20 21 19 20 21 8 18 8 18 -89.9676 89.9945 -0.1198 179.9971 179.9994 0.119 -0.1011 -179.9814 120.2116 -0.6176 -121.4851 -59.6879 179.4829 58.6153 179.9656 0.0038 -0.0347 -179.9965 -0.0038 179.1148 179.9965 -0.8849 -30.0172 149.9955 149.9825 -30.0048 -179.9614 0.088 0.0011 -179.9496 -0.0011 179.7963 -179.1497 0.6476 -0.006 -179.9434 179.9451 0.0077 -90.9932 146.8274 28.8179 88.9945 -33.1849 -151.1945 0.006 179.9434 -179.7915 0.1459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5287 LenP2D= 18006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.13D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00107 0.00510 0.00845 0.01416 0.01829 0.02004 0.02024 0.02125 0.02153 0.02156 0.02158 0.02171 0.02221 0.02251 0.03323 0.05188 0.05852 0.06951 0.07248 0.07433 0.07829 0.14302 0.15498 0.15947 0.15974 0.15998 0.16009 0.16027 0.16050 0.16152 0.16322 0.16384 0.20999 0.22087 0.22128 0.22659 0.23988 0.24913 0.25246 0.25608 0.26067 0.27860 0.29836 0.33983 0.34353 0.34374 0.34482 0.34605 0.34741 0.35092 0.35207 0.35268 0.35334 0.36347 0.37206 0.39872 0.40631 0.42414 0.44370 0.45193 0.45565 0.46783 0.47743 0.49421 0.50002 0.52541 0.85006 0.94546 RFO step: Lambda=-3.59372779D-08. 1 2 3 0.00149155 0.00000213 0.00000000 0.00000198 0.00000024 0.00000024 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 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 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 2.66279 2.73612 2.39497 2.36014 2.58102 2.76760 1.92760 2.70484 2.69281 2.83770 2.66590 2.65946 2.06744 2.66298 2.06734 2.88681 2.67362 2.06881 2.06976 2.09046 2.08834 2.07934 2.09000 2.08114 2.08818 2.07428 2.12790 2.03920 2.10046 2.04275 2.14749 2.09114 2.15951 2.00893 2.11389 2.13119 2.07764 2.07427 2.10064 2.06170 2.12078 2.12809 2.08484 2.07003 2.08662 2.09626 2.10030 2.09071 2.09086 2.10150 1.94620 1.94342 1.88914 1.88158 1.89531 1.90747 2.16065 1.87494 2.24478 1.94240 1.88684 1.93622 1.89201 1.90497 1.90039 -0.98438 2.20154 -0.33867 2.87732 3.13661 0.07416 -0.19354 3.02720 1.90743 -0.16851 -2.25106 -1.03913 -3.11506 1.08557 -3.12793 -0.03323 -0.05113 3.04357 0.02776 -3.12749 -3.05124 0.07670 -0.13948 3.02530 2.93559 -0.18281 3.11134 -0.04249 0.01281 -3.14102 -0.00159 3.13682 -3.12955 0.00886 0.01461 3.14016 -3.11433 0.01122 -1.98585 2.19488 0.09786 1.13313 -0.96932 -3.06634 -0.02015 3.13759 3.12463 -0.00082 -0.00003 0.00010 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00025 -0.00002 -0.00005 -0.00008 -0.00003 0.00000 0.00009 -0.00004 0.00006 0.00006 -0.00001 0.00001 -0.00003 0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00014 0.00000 -0.00007 0.00010 0.00006 -0.00001 -0.00004 0.00016 -0.00003 -0.00013 0.00001 0.00000 -0.00001 0.00008 -0.00009 0.00001 0.00000 0.00007 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00018 -0.00020 0.00009 -0.00007 -0.00002 0.00002 -0.00006 -0.00009 0.00014 0.00010 0.00006 -0.00015 -0.00007 0.00002 0.00003 0.00057 0.00061 -0.00041 -0.00035 0.00004 0.00011 0.00022 0.00028 -0.00308 -0.00309 -0.00308 -0.00325 -0.00326 -0.00325 0.00022 0.00017 0.00037 0.00033 -0.00006 -0.00014 -0.00021 -0.00029 -0.00115 -0.00136 -0.00099 -0.00120 -0.00018 -0.00015 -0.00015 -0.00012 -0.00007 -0.00017 0.00001 -0.00009 0.00000 -0.00004 -0.00003 -0.00006 -0.00080 -0.00070 -0.00066 -0.00060 -0.00049 -0.00045 0.00010 0.00014 0.00020 0.00024 0.00008 0.00012 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00010 0.00003 0.00004 -0.00007 0.00002 -0.00007 0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00004 0.00000 0.00002 -0.00002 -0.00006 0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00009 0.00001 0.00003 0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00005 -0.00001 -0.00001 0.00001 0.00003 -0.00006 -0.00009 -0.00018 0.00007 -0.00002 0.00006 -0.00003 -0.00090 -0.00093 -0.00094 -0.00091 -0.00093 -0.00094 -0.00012 -0.00002 0.00001 0.00012 0.00004 0.00006 -0.00009 -0.00007 0.00008 0.00003 0.00022 0.00017 0.00009 0.00010 -0.00001 0.00000 -0.00003 0.00002 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00023 -0.00025 -0.00014 -0.00019 -0.00021 -0.00010 0.00000 0.00003 -0.00004 -0.00001 -0.00021 0.00037 -0.00003 -0.00009 -0.00006 -0.00003 0.00000 0.00005 -0.00004 0.00007 0.00007 0.00001 -0.00001 -0.00003 0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00003 -0.00004 0.00003 0.00008 -0.00008 0.00002 0.00013 0.00000 -0.00013 0.00000 0.00005 -0.00005 0.00008 -0.00007 -0.00001 -0.00006 0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00024 -0.00028 0.00010 -0.00004 0.00003 -0.00003 -0.00006 -0.00008 0.00014 0.00012 0.00010 -0.00019 -0.00008 0.00001 0.00005 0.00060 0.00055 -0.00050 -0.00053 0.00010 0.00009 0.00028 0.00026 -0.00399 -0.00402 -0.00402 -0.00416 -0.00419 -0.00419 0.00009 0.00015 0.00039 0.00045 -0.00003 -0.00008 -0.00031 -0.00036 -0.00107 -0.00133 -0.00077 -0.00103 -0.00009 -0.00005 -0.00015 -0.00011 -0.00010 -0.00015 -0.00005 -0.00010 0.00002 -0.00005 -0.00002 -0.00009 -0.00103 -0.00094 -0.00080 -0.00079 -0.00070 -0.00055 0.00011 0.00018 0.00016 0.00023 2.66258 2.73649 2.39494 2.36005 2.58096 2.76757 1.92760 2.70489 2.69277 2.83777 2.66597 2.65947 2.06743 2.66296 2.06735 2.88675 2.67362 2.06881 2.06975 2.09043 2.08837 2.07933 2.09002 2.08113 2.08814 2.07432 2.12793 2.03917 2.10049 2.04283 2.14741 2.09116 2.15964 2.00892 2.11376 2.13119 2.07769 2.07422 2.10072 2.06163 2.12077 2.12803 2.08492 2.07001 2.08662 2.09627 2.10029 2.09070 2.09089 2.10149 1.94643 1.94313 1.88924 1.88154 1.89534 1.90744 2.16058 1.87486 2.24493 1.94252 1.88693 1.93602 1.89192 1.90498 1.90044 -0.98378 2.20209 -0.33917 2.87679 3.13671 0.07425 -0.19326 3.02746 1.90344 -0.17253 -2.25508 -1.04328 -3.11925 1.08137 -3.12784 -0.03308 -0.05075 3.04402 0.02773 -3.12758 -3.05154 0.07633 -0.14056 3.02397 2.93482 -0.18383 3.11125 -0.04254 0.01266 -3.14113 -0.00169 3.13667 -3.12959 0.00877 0.01463 3.14011 -3.11435 0.01113 -1.98689 2.19394 0.09706 1.13235 -0.97001 -3.06689 -0.02004 3.13776 3.12479 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.005881 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.931997e-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 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 12 14 14 14 6 13 9 13 13 14 22 6 7 9 8 10 15 11 16 12 11 17 18 19 20 21 23 24 25 1.4091 1.4479 1.2674 1.2489 1.3658 1.4646 1.02 1.4313 1.425 1.5016 1.4107 1.4073 1.094 1.4092 1.094 1.5276 1.4148 1.0948 1.0953 1.1062 1.1051 1.1003 1.106 1.1013 1.105 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 13 14 6 6 7 1 1 5 5 5 10 6 6 11 2 2 5 7 7 11 8 8 10 9 9 9 19 19 20 1 1 3 4 4 4 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 14 22 22 7 9 9 5 8 8 10 15 15 11 16 16 5 12 12 11 17 17 10 18 18 19 20 21 20 21 21 3 4 4 23 24 25 24 25 25 118.8473 121.9196 116.8378 120.3473 117.0409 123.0421 119.8134 123.7307 115.1029 121.1168 122.1084 119.0402 118.8469 120.3581 118.1265 121.5116 121.9304 119.4525 118.6039 119.5546 120.1071 120.338 119.7888 119.7977 120.4071 111.5089 111.3497 108.2399 107.8067 108.5933 109.2902 123.7959 107.4264 128.6167 111.2912 108.1078 110.9371 108.404 109.1468 108.8843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 14 14 22 22 13 13 13 22 22 22 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 15 15 6 6 16 16 2 2 2 5 5 5 7 7 17 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 6 6 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 5 8 3 4 1 3 1 3 23 24 25 23 24 25 1 8 1 8 10 15 10 15 2 12 2 12 11 16 11 16 11 17 11 17 10 18 10 18 19 20 21 19 20 21 8 18 8 -56.4008 126.1392 -19.4046 164.8584 179.7145 4.2491 -11.0887 173.4458 109.2877 -9.6548 -128.9763 -59.5375 -178.4801 62.1984 -179.2172 -1.9039 -2.9296 174.3837 1.5904 -179.1922 -174.8231 4.3943 -7.9918 173.3371 168.1971 -10.474 178.2667 -2.4343 0.7341 -179.9669 -0.0911 179.7267 -179.31 0.5078 0.8371 179.9179 -178.4378 0.643 -113.781 125.7575 5.6069 64.9238 -55.5377 -175.6883 -1.1544 179.7704 179.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13221 0.85944 0.93890 0.88835 0.99474 1.32499 1.16401 0.15962 0.46486 0.35860 1.13251 0.85916 0.97488 0.86788 1.00542 1.31597 1.05561 0.27170 0.41695 0.29966 1.13246 0.85923 0.97193 0.83699 1.27426 1.07700 1.05646 0.41926 0.39352 0.22716 1.15906 0.83132 0.81987 0.67980 0.94556 1.20427 0.98936 0.08799 0.48482 0.16644 1.17425 0.81380 0.75873 0.39035 0.92277 0.91792 0.81923 -0.14518 -0.05192 0.18981 1.17433 0.81381 0.77384 0.28145 0.78797 0.97056 0.81671 -0.02757 -0.02418 0.15157 1.17435 0.81396 0.75387 0.55346 0.91723 0.94543 0.76930 0.08763 0.09404 0.22769 1.17434 0.81401 0.75517 0.52625 0.92123 0.93080 0.78744 0.08613 0.12670 0.22920 1.17458 0.81376 0.79291 0.33775 0.76968 0.92152 0.79244 0.12850 0.09616 0.08470 1.17436 0.81410 0.75438 0.52508 0.93075 0.91960 0.77991 0.15680 -0.02553 0.22473 1.17439 0.81410 0.75908 0.51215 0.90709 0.94826 0.76439 0.00443 0.11675 0.20347 1.17417 0.81425 0.72948 0.69818 0.93744 0.90750 0.90657 0.22739 0.19437 0.18297 1.17447 0.81438 0.79860 0.11769 0.84553 0.80046 0.84268 0.09028 0.14421 0.10275 1.17420 0.81442 0.73488 0.68911 0.82615 0.96053 0.92652 0.10625 0.19582 0.18549 0.51983 0.23055 0.51558 0.23186 0.51979 0.24291 0.51930 0.24190 0.50902 0.25303 0.51163 0.24719 0.50775 0.23110 0.49329 0.17380 0.51665 0.24814 0.50807 0.22154 0.51720 0.25411 -0.3089 1.1108 0.0804 1.1557 -57.4889 -76.8823 -87.7571 1.9414 -5.6158 -7.0279 16.5539 -2.8395 -13.7143 1.9414 -5.6158 -7.0279 38.2347 23.9246 -13.3261 -23.3709 5.3324 -3.6102 2.0877 0.5916 6.1064 -4.8707 -1974.5108 -1075.8957 -294.0313 -16.0317 -51.8808 -20.1014 -17.4578 -5.9667 11.3253 -544.1478 -435.6971 -256.9860 11.0859 4.4256 -0.1893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:12,14,10,11,7,8,9,5,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s9;s1s3s4;s4;s7;s8;s10;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799170 0.000000 2.380740 3.035522 0.000000 2.268552 3.188977 2.356803 0.000000 2.504827 2.423686 3.210632 4.267055 0.000000 1.409087 2.959240 2.854867 3.572364 1.431338 0.000000 3.761309 3.685887 4.369320 5.660348 1.424974 2.435941 0.000000 2.379573 4.358517 3.855661 4.590048 2.475059 1.410734 2.809188 0.000000 3.034451 1.267366 3.242966 4.065430 1.501647 2.578289 2.532434 3.865828 0.000000 4.230397 4.885143 5.083154 6.357637 2.478497 2.825144 1.407326 2.443060 3.838772 0.000000 3.689294 5.154337 4.873395 5.907125 2.862694 2.446520 2.438550 1.409190 4.360927 1.414821 0.000000 4.549104 2.417398 4.382250 5.429085 2.604819 3.939032 2.952707 5.078108 1.527632 4.357700 5.251118 0.000000 1.447891 2.675753 1.248933 1.365819 3.127119 2.459800 4.460819 3.531939 3.176068 5.136040 4.759384 4.565542 0.000000 3.675936 4.007796 2.932981 1.464552 5.419712 4.892165 6.802434 5.935469 4.978477 7.591666 7.217327 6.140583 2.474999 0.000000 4.667816 3.981170 5.010317 6.380532 2.177385 3.431326 1.094041 3.903163 2.726085 2.159442 3.424104 2.531969 5.211438 7.416898 0.000000 2.543809 5.014099 4.148625 4.554971 3.450410 2.154554 3.902729 1.093992 4.729688 3.445324 2.189561 6.044427 3.687236 5.896890 4.996760 0.000000 5.324923 5.829540 6.077297 7.443814 3.464858 3.919870 2.173652 3.437551 4.704452 1.094767 2.182872 4.957641 6.206610 8.656976 2.484364 4.357652 0.000000 4.551574 6.229088 5.763227 6.749942 3.957939 3.436449 3.434709 2.172424 5.455774 2.184027 1.095270 6.315313 5.646258 8.066157 4.331566 2.525354 2.522149 0.000000 5.093736 3.119009 5.305890 6.213939 2.946360 4.327042 2.924772 5.310500 2.190108 4.246848 5.281987 1.106221 5.364239 7.042894 2.285415 6.326010 4.693162 6.293624 0.000000 4.957206 3.181699 4.398931 5.873078 2.877204 4.216860 2.933374 5.227543 2.187262 4.258094 5.251030 1.105103 4.859170 6.507925 2.375578 6.222451 4.742527 6.271079 1.786804 0.000000 5.065829 2.498097 4.700386 5.516813 3.505851 4.713492 4.033309 5.962695 2.143980 5.440558 6.268877 1.100339 4.864751 6.018301 3.622871 6.862777 6.057476 7.347390 1.791839 1.798724 0.000000 2.318708 3.354813 3.214906 1.020039 4.461427 3.686746 5.850782 4.634429 4.296367 6.496862 5.980124 5.713854 2.040564 2.166784 6.602601 4.527020 7.589007 6.789656 6.364378 6.302360 5.810098 0.000000 4.263078 3.910946 3.602777 2.131761 5.742041 5.422949 7.141376 6.596043 5.028029 8.072157 7.835339 6.042816 3.145526 1.105980 7.640271 6.663066 9.124746 8.749075 6.928189 6.511472 5.734582 2.566827 0.000000 3.941417 4.168517 2.486662 2.088148 5.388218 4.969525 6.690077 5.999290 4.964421 7.489706 7.191956 6.001655 2.538272 1.101293 7.252892 6.033642 8.514269 8.043854 6.992734 6.188698 5.897033 3.017516 1.790286 0.000000 4.311753 5.033758 3.760273 2.126640 6.318606 5.617732 7.692782 6.507954 6.000726 8.369727 7.848509 7.216393 3.252500 1.105018 8.377297 6.294215 9.445961 8.611558 8.096676 7.580910 7.114709 2.575301 1.801652 1.794899 0.000000 1.1183171 0.5162971 0.3870734 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= 159 159 159 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5278 LenP2D= 17957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.58D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.916639033249 -666.805029672340 0.111609360908 -667.145089428479 -0.340059756139 -667.173993242250 -0.028903813770 -667.225638870806 -0.051645628556 -667.240867051327 -0.015228180521 -667.242704897879 -0.001837846552 -667.242772199012 -0.000067301133 -667.242797047551 -0.000024848539 -667.242760967687 0.000036079864 -667.242761020236 -0.000000052549 -667.242761205478 -0.000000185242 -667.242761279271 -0.000000073793 -667.242761297551 -0.000000018281 -667.242761298916 -0.000000001364 -667.242761298929 -0.000000000013 -667.242761298970 -0.000000000041 -667.242761298968 0.000000000002 -667.242761299 18 6.649635208263e+02 -3.324617958708e+03 1.109944811419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21546410e-01 4.37013428e-01 3.16469278e-02 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.031834065 0.001248704 -0.019058424 0.021447411 -0.009473126 -0.020542855 -0.010183500 0.004813725 0.038833099 -0.024187164 0.003243587 -0.007161471 -0.005666219 -0.008374144 0.004950480 -0.025483449 0.015132606 0.000358144 -0.013171839 0.005097000 0.004752941 0.003839731 0.009626980 -0.002947419 0.000953756 -0.022964665 0.009026040 -0.012951471 -0.000893847 0.003248215 -0.002897412 0.008886753 -0.000674245 0.002655296 0.008744259 0.005664967 0.032632008 -0.006428799 -0.021405181 0.003011982 -0.001032058 -0.003411201 -0.000126592 -0.006417332 0.001335272 0.005681674 0.002507425 -0.001335900 -0.005971155 0.000875339 0.001824740 -0.001791130 0.005986797 0.000253972 -0.007121629 -0.005231640 -0.000771428 -0.006197637 0.001046192 0.005740557 0.002705812 -0.004503194 -0.003596717 -0.002969457 -0.001735499 -0.004642463 0.007967980 -0.006628029 0.003876844 -0.003451888 0.000759860 0.003402809 0.009440828 0.005713109 0.002279224 0.038833099 0.011084067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.260393707926 -667.260404690800 -0.000010982874 -667.260404668928 0.000000021872 -667.260404704522 -0.000000035594 -667.260404708312 -0.000000003789 -667.260404709621 -0.000000001309 -667.260404709632 -0.000000000011 -667.260404709636 -0.000000000004 -667.260404710 8 6.641004076580e+02 -3.311490442529e+03 1.104019658003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -18.801059 -18.752057 -18.741420 -14.028740 -10.043065 -9.992817 -9.981336 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85938 0.94141 0.90212 0.97707 1.29768 1.16822 0.19659 0.46450 0.39216 1.13254 0.85914 0.97481 0.87694 1.04237 1.33210 0.99093 0.23092 0.44283 0.34877 1.13251 0.85918 0.97403 0.85149 1.25673 1.09646 1.03315 0.42069 0.40250 0.22611 1.15908 0.83129 0.82204 0.68635 0.95960 1.18601 0.98504 0.09960 0.45565 0.16728 1.17434 0.81388 0.75087 0.45964 0.90662 0.88837 0.81564 -0.16117 -0.05746 0.20027 1.17446 0.81387 0.77419 0.33022 0.76086 0.95196 0.80621 -0.02845 -0.03001 0.15829 1.17440 0.81398 0.75379 0.58057 0.90849 0.93521 0.76286 0.05775 0.10678 0.23569 1.17437 0.81406 0.75381 0.54796 0.91975 0.91647 0.78775 0.06024 0.15130 0.24105 1.17466 0.81379 0.79414 0.33706 0.83027 0.91133 0.70618 0.06509 0.06277 0.14116 1.17439 0.81413 0.75254 0.53789 0.93349 0.90079 0.78001 0.15511 -0.00695 0.22196 1.17444 0.81414 0.75949 0.52521 0.91261 0.92812 0.75559 0.01515 0.10496 0.21098 1.17420 0.81426 0.72593 0.72179 0.93059 0.89389 0.91324 0.22573 0.19908 0.19778 1.17456 0.81426 0.80079 0.13598 0.82637 0.77996 0.84273 0.10645 0.13787 0.08875 1.17424 0.81445 0.73254 0.69707 0.81969 0.93824 0.93375 0.10659 0.19278 0.19381 0.51760 0.23810 0.51091 0.23175 0.51524 0.25165 0.51499 0.24938 0.50496 0.26131 0.50478 0.25012 0.50581 0.23376 0.48984 0.17674 0.51050 0.25252 0.50545 0.22623 0.51158 0.26249 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.331439 -0.231351 -0.252853 -0.351930 0.209002 0.288400 -0.329518 -0.366762 0.163549 -0.263358 -0.200667 -0.796499 0.292275 -0.603146 0.244299 0.257341 0.233111 0.235632 0.233730 0.245105 0.260428 0.333417 0.236980 0.268321 0.225934 0.00000 -4.98418817e-01 9.19836599e-02 -5.02668097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2669 0.2338 -1.2777 1.8144 -59.5586 -75.7114 -86.3538 1.3542 -6.2347 -4.8776 14.3160 -1.8368 -12.4792 1.3542 -6.2347 -4.8776 22.8360 0.0829 -37.8400 -30.1712 2.1122 -12.5655 -2.5411 -9.4080 -7.9650 0.1943 -2073.5963 -1030.9550 -266.3511 32.2802 -53.2161 47.6457 48.5063 -28.2347 71.5025 -570.6732 -464.1540 -234.1346 15.6049 6.0453 30.1052 0 -667.2604047 7.571E-9 2.997E-5 10.6436225,-1.3656326,-9.27799,1.0068239,-4.6353637,-3.626366 C01 [X(C10H11N1O3)] -0.4984188 0.0919837 -0.5026681 @ -0.000094369 0.000039701 -0.000081807 -0.000033048 0.000014203 0.000015641 0.000001384 0.000005681 -0.000063760 -0.000011863 -0.000040343 0.000002934 -0.000056399 0.000027356 -0.000013486 0.000072166 -0.000032078 0.000001195 0.000027229 -0.000021159 0.000002843 -0.000020779 -0.000000469 0.000003976 0.000052498 -0.000025062 0.000019789 0.000004121 0.000010394 0.000004180 -0.000002114 0.000005414 -0.000011021 -0.000003818 -0.000004150 -0.000029028 0.000074550 -0.000024780 0.000132600 -0.000008810 0.000010992 -0.000005540 -0.000007051 0.000008128 -0.000000367 0.000000556 -0.000003419 -0.000007307 -0.000001049 0.000000776 -0.000005081 -0.000000437 -0.000002918 0.000001780 -0.000000356 -0.000000449 0.000022453 0.000008862 0.000013189 0.000013631 -0.000004991 0.000002471 0.000014753 0.000003085 0.000015096 -0.000003695 -0.000001999 0.000002204 0.000001478 0.000005024 0.000003758 -0.000007416 -0.000002393 -0.000004535 -0.000008746 182.11189999999993 AuxInfo=1/0/N:12,14,10,11,7,8,9,5,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s9;s1s3s4;s4;s7;s8;s10;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000134408 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:12,14,10,11,7,8,9,5,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s9;s1s3s4;s4;s7;s8;s10;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25732.inp" -scrdir="/scratch/" chk=000134408-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 000134408 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000041 0.040999 0.014318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.298996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.1099737864 162 380 162 51 51 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 25 25 25 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 0 182.11189999999993 AuxInfo=1/0/N:12,14,10,11,7,8,9,5,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s9;s1s3s4;s4;s7;s8;s10;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799170 0.000000 2.380741 3.035522 0.000000 2.268552 3.188976 2.356803 0.000000 2.504827 2.423686 3.210632 4.267054 0.000000 1.409087 2.959239 2.854868 3.572363 1.431337 0.000000 3.761308 3.685887 4.369320 5.660348 1.424974 2.435940 0.000000 2.379572 4.358516 3.855661 4.590048 2.475060 1.410734 2.809188 0.000000 3.034451 1.267366 3.242967 4.065430 1.501646 2.578289 2.532434 3.865828 0.000000 4.230397 4.885143 5.083154 6.357636 2.478498 2.825144 1.407326 2.443060 3.838772 0.000000 3.689293 5.154337 4.873395 5.907124 2.862695 2.446520 2.438550 1.409190 4.360927 1.414821 0.000000 4.549104 2.417399 4.382251 5.429085 2.604818 3.939032 2.952707 5.078109 1.527633 4.357700 5.251119 0.000000 1.447892 2.675752 1.248933 1.365819 3.127119 2.459800 4.460819 3.531939 3.176068 5.136040 4.759385 4.565542 0.000000 3.675937 4.007796 2.932981 1.464553 5.419711 4.892165 6.802433 5.935469 4.978477 7.591666 7.217327 6.140583 2.474998 0.000000 4.667816 3.981170 5.010317 6.380532 2.177385 3.431326 1.094041 3.903163 2.726085 2.159442 3.424104 2.531969 5.211439 7.416898 0.000000 2.543808 5.014099 4.148625 4.554970 3.450410 2.154554 3.902729 1.093992 4.729688 3.445324 2.189561 6.044428 3.687236 5.896890 4.996760 0.000000 5.324923 5.829540 6.077297 7.443813 3.464858 3.919870 2.173652 3.437551 4.704452 1.094767 2.182873 4.957641 6.206610 8.656976 2.484364 4.357652 0.000000 4.551574 6.229088 5.763227 6.749942 3.957940 3.436450 3.434709 2.172424 5.455774 2.184026 1.095269 6.315312 5.646258 8.066157 4.331565 2.525355 2.522149 0.000000 5.093736 3.119010 5.305890 6.213939 2.946360 4.327041 2.924772 5.310501 2.190109 4.246849 5.281988 1.106221 5.364240 7.042894 2.285415 6.326010 4.693161 6.293624 0.000000 4.957205 3.181698 4.398931 5.873077 2.877203 4.216860 2.933373 5.227543 2.187262 4.258094 5.251030 1.105102 4.859169 6.507925 2.375578 6.222451 4.742527 6.271078 1.786804 0.000000 5.065829 2.498097 4.700386 5.516813 3.505851 4.713491 4.033309 5.962694 2.143979 5.440558 6.268877 1.100339 4.864751 6.018301 3.622872 6.862777 6.057475 7.347390 1.791839 1.798724 0.000000 2.318708 3.354813 3.214905 1.020039 4.461426 3.686746 5.850782 4.634429 4.296367 6.496862 5.980124 5.713854 2.040563 2.166783 6.602601 4.527020 7.589006 6.789657 6.364378 6.302359 5.810097 0.000000 4.263080 3.910946 3.602778 2.131761 5.742042 5.422950 7.141376 6.596043 5.028029 8.072157 7.835339 6.042817 3.145526 1.105981 7.640272 6.663066 9.124747 8.749076 6.928189 6.511472 5.734582 2.566827 0.000000 3.941417 4.168517 2.486662 2.088148 5.388217 4.969524 6.690076 5.999289 4.964421 7.489706 7.191956 6.001655 2.538271 1.101292 7.252892 6.033641 8.514268 8.043854 6.992735 6.188697 5.897032 3.017516 1.790287 0.000000 4.311753 5.033757 3.760273 2.126640 6.318606 5.617732 7.692782 6.507954 6.000726 8.369726 7.848509 7.216394 3.252500 1.105018 8.377297 6.294215 9.445961 8.611558 8.096677 7.580910 7.114708 2.575301 1.801652 1.794899 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:12,14,10,11,7,8,9,5,6,13,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s2s5;s7;s8s10;s9;s1s3s4;s4;s7;s8;s10;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1183170 0.5162971 0.3870734 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= 5671 NPrTT= 29247 LenC2= 5278 LenP2D= 17957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.58D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.947935929612 -666.780947553437 0.166988376175 -667.150782409558 -0.369834856121 -667.181849288093 -0.031066878535 -667.241141884203 -0.059292596111 -667.258385278521 -0.017243394317 -667.260321937182 -0.001936658662 -667.260405736538 -0.000083799355 -667.260443026456 -0.000037289918 -667.260444644080 -0.000001617624 -667.260447021764 -0.000002377684 -667.260447194662 -0.000000172898 -667.260447291645 -0.000000096983 -667.260447409975 -0.000000118330 -667.260447431733 -0.000000021757 -667.260447432013 -0.000000000280 -667.260447432078 -0.000000000065 -667.260447432110 -0.000000000032 -667.260447432110 0.000000000000 -667.260447432 19 6.641002829572e+02 -3.311490194137e+03 1.104019489961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 3.38D+02 1.01D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 1.14D+02 2.01D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 3.66D-01 7.12D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.61D-04 1.03D-03. 53 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 1.88D-08 1.79D-05. 6 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 2.12D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 7.19D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.832 -9.717 130.616 13.552 4.446 74.413 314.986 -22.866 242.305 49.356 15.854 143.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1015.800S 2017-07-12T23:31:55.000+02:00 -18.80106 -18.75206 -18.74142 -14.02874 -10.04307 -9.99282 -9.98134 -9.93026 -9.92847 -9.92489 -9.92438 -9.91855 -9.91760 -9.89840 -1.00614 -0.94675 -0.93227 -0.85270 -0.79049 -0.71147 -0.69472 -0.66493 -0.64874 -0.58646 -0.56512 -0.53766 -0.52110 -0.48747 -0.45415 -0.43149 -0.42492 -0.41320 -0.40731 -0.40230 -0.39626 -0.38567 -0.36905 -0.36296 -0.35471 -0.34770 -0.34587 -0.33218 -0.32993 -0.31752 -0.30911 -0.26704 -0.24256 -0.23180 -0.21888 -0.21573 -0.19899 -0.09599 -0.04886 -0.01185 0.00394 0.05699 0.07433 0.08503 0.09996 0.10415 0.11526 0.12569 0.12945 0.13603 0.14255 0.14789 0.15076 0.17083 0.17413 0.17830 0.18412 0.20183 0.20977 0.22365 0.23127 0.24338 0.24906 0.25434 0.26323 0.27249 0.27324 0.28228 0.30690 0.31779 0.32623 0.33245 0.33731 0.35261 0.35572 0.35638 0.37461 0.38191 0.38825 0.40022 0.40580 0.41467 0.43080 0.43796 0.44574 0.45118 0.46116 0.48826 0.50451 0.51140 0.53198 0.54150 0.57988 0.58524 0.60758 0.61234 0.62646 0.64635 0.66109 0.68765 0.71436 0.73303 0.77360 0.78573 0.82148 0.83683 0.85679 0.87891 0.88332 0.90975 0.92364 0.92582 0.95592 0.96611 0.98144 1.00809 1.02998 1.06601 1.07422 1.08568 1.09423 1.10909 1.11517 1.14903 1.16298 1.19180 1.24485 1.26704 1.36151 1.42023 1.46090 1.68168 1.70132 1.80218 22.27898 22.39522 22.50328 22.54624 22.55853 22.56880 22.62215 22.66028 22.67121 22.76288 31.47477 41.53592 41.54968 41.58565 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.331416 -0.231328 -0.252785 -0.351797 0.208816 0.288419 -0.329421 -0.366797 0.163636 -0.263338 -0.200700 -0.796571 0.292030 -0.603099 0.244316 0.257318 0.233120 0.235650 0.233749 0.245145 0.260443 0.333410 0.236958 0.268325 0.225916 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 O O O N C C C C C C C C C C -0.331416 -0.231328 -0.252785 -0.018387 0.208816 0.288419 -0.085105 -0.109479 0.163636 -0.030218 0.034950 -0.057233 0.292030 0.128100 0.00000 5.07200004e-01 -1.34853384e-01 -4.84052379e-01 1.71831809e+02 -9.71664244e+00 1.30616093e+02 1.35518583e+01 4.44559505e+00 7.44132717e+01 -7.6531 -0.0004 -0.0001 0.0008 2.3737 12.1399 32.7774 55.7380 69.3274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5930 55.7337 69.3063 93.9881 108.3717 130.8509 166.2371 175.8770 226.2105 233.9251 265.1789 318.1719 350.5328 408.3193 426.2211 467.7077 505.2121 577.7084 586.5272 594.5062 602.6919 640.8314 677.7114 699.1029 750.5486 769.7428 806.0952 873.1696 881.4125 947.1871 955.7037 990.2620 1022.7334 1034.0914 1055.9221 1067.4358 1122.7656 1125.7320 1149.9715 1171.4292 1175.6936 1227.3017 1260.9674 1275.9300 1368.3162 1381.8108 1427.6547 1430.5306 1449.9200 1457.7880 1465.9046 1471.6746 1482.3175 1517.2168 1563.9256 1598.0751 1611.8563 1727.5483 2982.3870 2987.5786 3062.2213 3074.1836 3115.3388 3126.1998 3137.6911 3152.5502 3167.3423 3177.2649 3578.9905 4.2473 3.6780 4.4459 2.1425 1.5512 5.2912 4.1650 1.0520 4.0951 5.0146 5.8456 4.8581 4.8632 5.9965 3.6755 4.3385 3.6418 1.6154 2.2209 2.8354 6.4355 6.6910 6.5555 5.2279 3.0355 1.4047 4.6745 1.9927 2.5098 2.3656 1.3849 1.3398 1.8221 2.8171 5.1400 2.1701 1.8263 1.2924 1.7146 2.2484 1.1484 2.5530 3.1361 1.6224 1.2764 8.6324 2.0947 1.1731 1.1544 1.4441 1.0506 1.8416 1.0673 1.4539 5.8379 8.1496 6.4915 9.8826 1.0355 1.0376 1.1023 1.0970 1.0985 1.0991 1.0858 1.0903 1.0943 1.0999 1.0772 0.0027 0.0067 0.0126 0.0112 0.0107 0.0534 0.0678 0.0192 0.1235 0.1617 0.2422 0.2898 0.3521 0.5890 0.3934 0.5592 0.5477 0.3176 0.4501 0.5904 1.3773 1.6189 1.7740 1.5054 1.0075 0.4904 1.7896 0.8952 1.1488 1.2504 0.7453 0.7741 1.1229 1.7749 3.3766 1.4569 1.3564 0.9650 1.3359 1.8178 0.9353 2.2657 2.9380 1.5562 1.4080 9.7114 2.5154 1.4144 1.4298 1.8082 1.3301 2.3500 1.3817 1.9718 8.4128 12.2626 9.9369 17.3772 5.4265 5.4566 6.0901 6.1080 6.2817 6.3291 6.2981 6.3842 6.4682 6.5421 8.1294 4.1608 11.2937 5.8436 0.1744 1.6608 0.7867 0.5701 0.2668 0.7029 4.0912 2.3601 4.7149 22.9498 2.2118 1.3706 3.2358 8.5264 43.9632 95.1860 2.9737 1.0403 4.5519 34.9413 5.3535 13.0620 64.5466 15.8935 34.7431 58.3982 25.9199 3.3186 0.3521 2.3970 4.6343 153.7294 114.3054 94.3252 1.5355 77.5073 247.7305 33.8082 3.0906 145.9427 57.1265 38.8979 16.0561 50.3254 24.3702 79.3142 82.6245 20.8490 19.3368 19.9343 138.1038 86.9094 127.9470 40.1977 292.1326 76.8780 3.5289 35.0640 10.8045 5.2886 13.6266 1.3391 11.6293 18.1626 12.5502 47.4028 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.08 0.08 0.06 -0.04 -0.22 0.02 0.21 -0.03 0.01 -0.03 0.03 -0.01 -0.03 0.00 0.01 -0.04 0.02 -0.01 0.00 -0.04 0.03 -0.03 -0.01 -0.03 -0.05 0.00 0.02 0.01 -0.07 0.04 0.00 -0.06 -0.16 -0.07 0.28 0.01 0.05 0.02 0.02 0.08 -0.02 -0.02 0.01 -0.05 0.05 -0.04 0.02 0.03 0.04 -0.11 0.06 0.02 -0.08 -0.13 0.10 0.39 -0.24 -0.23 0.30 -0.20 -0.10 0.35 0.00 -0.18 0.06 0.01 -0.01 -0.18 0.03 0.27 -0.06 0.02 0.06 0.13 -0.02 0.09 -0.07 0.09 0.10 -0.08 0.02 0.13 -0.06 -0.04 -0.10 0.04 0.02 0.02 -0.01 -0.02 0.05 -0.04 0.01 -0.03 0.04 -0.06 0.01 -0.02 0.07 0.05 -0.02 -0.03 -0.06 0.06 -0.07 -0.04 0.03 0.09 0.02 0.05 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