Gaussian 09 GINC-KIMIK2028 CBGUSER 000195484 EM64L-G09RevD.01 1-Nov-2017 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 162.12379999999996 0 1 AuxInfo=1/0/N:11,10,12,9,13,8,6,4,3,5,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24ON2C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s5s6;s3;s4;s6;s9;s2s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3639.inp" -scrdir="/scratch/" chk=000195484.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 000195484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 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 (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 2 3 3 3 4 4 5 6 6 6 8 9 9 10 10 10 11 11 11 12 12 13 7 24 5 13 4 5 9 7 10 8 7 8 11 14 12 15 16 17 18 19 20 21 13 22 23 1.3817 0.9866 1.3913 1.3294 1.4336 1.4252 1.431 1.3867 1.4915 1.433 1.4395 1.3724 1.4928 1.0921 1.3721 1.0902 1.1037 1.0983 1.0984 1.0998 1.1009 1.0998 1.4327 1.0869 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 4 4 5 3 3 7 2 2 3 7 7 8 1 1 4 5 5 6 3 3 12 4 4 4 16 16 17 6 6 6 19 19 20 9 9 13 2 2 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 24 13 5 9 9 7 10 10 3 8 8 8 11 11 4 6 6 6 14 14 12 15 15 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 12 23 23 111.9529 118.3901 119.3044 123.3398 117.3558 118.235 121.0692 120.6958 122.16 117.4751 120.3649 118.4952 120.0049 121.4998 115.4192 121.5089 123.0719 120.5286 117.6811 121.7903 120.0125 119.1128 120.8747 111.6097 111.4943 111.4925 106.8781 106.8731 108.2474 111.6854 112.0389 111.6865 106.2507 108.616 106.251 118.9897 121.6996 119.3107 123.0919 117.0 119.9081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 13 13 5 5 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 7 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 15 15 9 9 22 22 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 7 7 5 5 13 13 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 4 6 3 8 12 23 7 10 7 10 2 8 2 8 12 15 12 15 1 6 1 6 16 17 18 16 17 18 6 14 6 14 1 4 1 4 5 14 5 14 19 20 21 19 20 21 13 22 13 22 2 23 2 23 -179.9586 0.0517 0.0012 179.9978 0.0015 -180.0 -0.0092 179.994 179.9917 -0.0051 179.9969 0.0004 -0.004 179.9995 -179.9968 0.0023 0.0041 -179.9968 -179.9744 0.0152 0.0224 -179.9881 -179.9462 -60.4991 60.6143 0.0572 119.5042 -119.3824 -179.9936 0.0115 0.0031 -179.9919 179.9772 -0.0118 -0.0201 179.9909 0.0022 179.997 179.9995 -0.0057 60.9897 -179.9407 -60.87 -119.0075 0.0621 119.1328 -0.0017 179.9972 179.9992 -0.0019 -0.0012 -179.9998 179.9999 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4789 LenP2D= 16799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.55D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00861 0.00879 0.01489 0.01527 0.01678 0.01700 0.01709 0.01860 0.01891 0.01923 0.01934 0.01937 0.02038 0.02066 0.02134 0.02157 0.02283 0.07005 0.07150 0.07290 0.07302 0.13904 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16064 0.16365 0.22082 0.22957 0.23474 0.24357 0.24947 0.25000 0.25000 0.25081 0.28424 0.33134 0.33230 0.33423 0.33609 0.33705 0.33781 0.33865 0.33953 0.34037 0.34552 0.34795 0.35101 0.35531 0.38442 0.38987 0.39492 0.40182 0.42030 0.44223 0.46815 0.49237 0.49725 0.50733 0.53186 0.56361 RFO step: Lambda=-4.73284240D-05 EMin= 8.61453363D-03 1 2 3 0.00177327 0.00000246 0.00000000 0.00000206 0.00000094 0.00000094 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 A41 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 2.66169 1.86700 2.62962 2.54290 2.72101 2.73950 2.71539 2.65208 2.86482 2.70078 2.73332 2.63686 2.86985 2.06842 2.63883 2.06887 2.07906 2.09247 2.09249 2.09774 2.08249 2.09776 2.71011 2.06957 2.07306 1.93494 2.05348 2.09784 2.14538 2.03996 2.05789 2.11880 2.10649 2.14712 2.05328 2.08279 2.06798 2.08927 2.12593 2.04310 2.09553 2.14456 2.11530 2.04842 2.11946 2.08960 2.09002 2.10357 1.93016 1.94585 1.94585 1.88340 1.88333 1.87245 1.95912 1.92984 1.95919 1.86373 1.88316 1.86365 2.07857 2.11842 2.08619 2.15765 2.03088 2.09466 -3.14102 0.00066 -0.00002 3.14157 0.00000 -3.14159 -0.00005 3.14158 3.14151 -0.00005 3.14159 0.00000 0.00003 -3.14156 -3.14158 -0.00001 -0.00002 3.14155 -3.14143 0.00007 0.00012 -3.14156 -3.14081 -1.04530 1.04695 0.00082 2.09633 -2.09460 -3.14155 0.00003 0.00004 -3.14157 3.14146 -0.00003 -0.00007 -3.14157 -0.00002 3.14158 3.14151 -0.00007 1.06306 -3.14093 -1.06180 -2.07848 0.00072 2.07985 0.00001 3.14159 -3.14156 0.00002 0.00001 -3.14159 -3.14158 0.00001 0.00169 0.00071 -0.00073 0.00111 -0.00095 0.00015 -0.00094 0.00010 -0.00010 0.00012 -0.00155 -0.00070 -0.00032 -0.00008 -0.00010 -0.00014 -0.00029 -0.00032 -0.00032 -0.00041 -0.00015 -0.00041 -0.00151 -0.00028 -0.00004 0.00010 -0.00002 -0.00020 0.00014 0.00005 0.00009 -0.00009 0.00000 -0.00017 0.00048 -0.00031 -0.00011 0.00039 -0.00028 0.00042 -0.00070 0.00028 0.00024 0.00018 -0.00042 0.00014 0.00014 -0.00028 -0.00014 -0.00022 -0.00023 0.00027 0.00027 0.00010 -0.00017 -0.00013 -0.00018 0.00020 0.00013 0.00020 0.00016 -0.00028 0.00012 -0.00016 -0.00018 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00007 -0.00031 0.00053 -0.00037 0.00070 -0.00024 -0.00062 0.00016 -0.00023 0.00003 0.00007 0.00017 0.00011 0.00029 0.00001 0.00006 0.00008 0.00008 0.00010 0.00005 0.00010 -0.00047 0.00005 -0.00005 -0.00179 -0.00039 0.00012 -0.00012 -0.00001 -0.00011 0.00091 -0.00080 0.00017 0.00003 -0.00021 -0.00008 0.00058 -0.00050 -0.00116 0.00087 0.00029 -0.00002 0.00030 -0.00028 -0.00017 0.00047 -0.00031 -0.00072 -0.00026 -0.00026 0.00066 0.00066 0.00000 -0.00021 -0.00048 -0.00020 0.00039 0.00018 0.00039 0.00012 -0.00034 0.00022 0.00027 -0.00040 0.00013 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00017 -0.00019 -0.00001 0.00016 -0.00019 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00431 0.00157 -0.00166 0.00245 -0.00242 0.00104 -0.00250 0.00039 0.00014 0.00028 -0.00424 -0.00112 -0.00057 -0.00018 0.00020 -0.00035 -0.00099 -0.00086 -0.00087 -0.00112 -0.00045 -0.00112 -0.00410 -0.00070 -0.00014 0.00026 0.00016 -0.00039 0.00046 -0.00007 0.00031 -0.00022 -0.00009 -0.00052 0.00190 -0.00138 -0.00077 0.00185 -0.00108 0.00208 -0.00303 0.00095 0.00128 0.00144 -0.00272 0.00029 0.00142 -0.00171 -0.00074 -0.00180 -0.00181 0.00251 0.00252 -0.00040 -0.00124 -0.00095 -0.00125 0.00169 0.00036 0.00170 0.00066 -0.00175 0.00109 -0.00053 -0.00158 0.00211 -0.00008 -0.00011 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00006 -0.00003 -0.00005 -0.00002 -0.00011 0.00138 -0.00159 -0.00012 0.00136 -0.00161 -0.00002 -0.00002 -0.00001 -0.00002 0.00006 0.00003 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00087 -0.00019 0.00049 -0.00089 -0.00021 0.00048 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00476 0.00149 -0.00197 0.00298 -0.00279 0.00175 -0.00274 -0.00023 0.00030 0.00005 -0.00421 -0.00105 -0.00041 -0.00007 0.00049 -0.00033 -0.00093 -0.00078 -0.00079 -0.00103 -0.00040 -0.00103 -0.00457 -0.00065 -0.00019 -0.00152 -0.00023 -0.00027 0.00034 -0.00008 0.00020 0.00069 -0.00089 -0.00035 0.00194 -0.00159 -0.00085 0.00242 -0.00158 0.00092 -0.00216 0.00124 0.00126 0.00174 -0.00300 0.00013 0.00189 -0.00202 -0.00146 -0.00206 -0.00207 0.00317 0.00318 -0.00041 -0.00145 -0.00143 -0.00146 0.00208 0.00053 0.00209 0.00078 -0.00209 0.00131 -0.00026 -0.00198 0.00224 -0.00009 -0.00012 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00004 -0.00006 -0.00003 -0.00012 0.00154 -0.00178 -0.00013 0.00152 -0.00179 -0.00002 -0.00003 -0.00002 -0.00002 0.00007 0.00004 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00093 -0.00021 0.00050 -0.00094 -0.00023 0.00049 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 2.66645 1.86849 2.62765 2.54588 2.71822 2.74125 2.71264 2.65185 2.86512 2.70084 2.72912 2.63581 2.86945 2.06835 2.63932 2.06853 2.07814 2.09169 2.09170 2.09671 2.08209 2.09673 2.70554 2.06892 2.07287 1.93342 2.05325 2.09757 2.14573 2.03988 2.05810 2.11950 2.10559 2.14677 2.05521 2.08120 2.06714 2.09169 2.12436 2.04401 2.09337 2.14580 2.11657 2.05017 2.11645 2.08973 2.09191 2.10155 1.92870 1.94379 1.94378 1.88657 1.88651 1.87204 1.95767 1.92841 1.95773 1.86582 1.88369 1.86574 2.07935 2.11633 2.08750 2.15738 2.02890 2.09690 -3.14111 0.00054 -0.00001 3.14158 -0.00001 -3.14159 -0.00004 3.14158 3.14154 -0.00003 -3.14158 0.00001 0.00003 -3.14156 3.14158 -0.00003 -0.00003 3.14155 -3.14150 0.00003 0.00007 -3.14159 -3.14092 -1.04376 1.04518 0.00069 2.09786 -2.09639 -3.14157 0.00000 0.00002 -3.14159 3.14153 0.00001 -0.00002 -3.14154 -0.00003 3.14158 3.14152 -0.00005 1.06213 -3.14114 -1.06129 -2.07942 0.00049 2.08034 0.00000 3.14159 -3.14157 0.00002 0.00002 -3.14159 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001686 0.000360 0.009433 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.525482e-05 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 2 3 3 3 4 4 5 6 6 6 8 9 9 10 10 10 11 11 11 12 12 13 7 24 5 13 4 5 9 7 10 8 7 8 11 14 12 15 16 17 18 19 20 21 13 22 23 1.4085 0.988 1.3915 1.3456 1.4399 1.4497 1.4369 1.4034 1.516 1.4292 1.4464 1.3954 1.5187 1.0946 1.3964 1.0948 1.1002 1.1073 1.1073 1.1101 1.102 1.1101 1.4341 1.0952 1.097 -DE/DX = 0.0017|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = 0.0011|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0016|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0015|-DE/DX = -0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 5 4 4 5 3 3 7 2 2 3 7 7 8 1 1 4 5 5 6 3 3 12 4 4 4 16 16 17 6 6 6 19 19 20 9 9 13 2 2 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 24 13 5 9 9 7 10 10 3 8 8 8 11 11 4 6 6 6 14 14 12 15 15 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 12 23 23 110.864 117.6555 120.1975 122.9214 116.881 117.9086 121.3985 120.6928 123.0209 117.6441 119.3349 118.4867 119.7062 121.807 117.0607 120.0651 122.8742 121.198 117.366 121.4359 119.7251 119.7492 120.5257 110.59 111.4889 111.4892 107.9109 107.9069 107.2837 112.2494 110.5715 112.2533 106.7841 107.8969 106.7792 119.0934 121.3767 119.5299 123.624 116.3607 120.0152 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003 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 24 24 13 13 5 5 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 7 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 15 15 9 9 22 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 7 7 5 5 13 13 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 4 6 3 8 12 23 7 10 7 10 2 8 2 8 12 15 12 15 1 6 1 6 16 17 18 16 17 18 6 14 6 14 1 4 1 4 5 14 5 14 19 20 21 19 20 21 13 22 13 22 2 23 2 -179.9672 0.038 -0.001 179.9987 -0.0001 -179.9999 -0.003 179.9991 179.995 -0.0029 -180.0002 0.0001 0.0017 -179.998 180.0006 -0.0008 -0.0014 179.9973 -179.9907 0.0039 0.0071 -179.9982 -179.955 -59.8911 59.9861 0.0472 120.1111 -120.0117 -179.9977 0.0016 0.002 -179.9987 179.9927 -0.0018 -0.004 -179.9985 -0.0013 179.9995 179.9954 -0.0038 60.9086 -179.9621 -60.8365 -119.088 0.0412 119.1669 0.0004 179.9998 -179.9982 0.0012 0.0004 -179.9998 -179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:11,10,12,9,13,8,6,4,3,5,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24ON2C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s5s6;s3;s4;s6;s9;s2s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558956 0.000000 3.656430 2.465272 0.000000 2.340250 3.757212 1.433565 0.000000 4.168108 1.391271 1.425169 2.467018 0.000000 2.461736 3.677423 2.850973 2.484668 2.436168 0.000000 1.381686 4.177663 2.420522 1.386688 2.787221 1.439492 0.000000 3.689925 2.414310 2.479817 2.851266 1.433033 1.372356 2.416704 0.000000 4.861422 2.824815 1.430982 2.521455 2.439892 4.279674 3.756922 3.763920 0.000000 2.741335 5.011308 2.546838 1.491457 3.842733 3.847043 2.501775 4.342392 2.990863 0.000000 2.910369 4.914162 4.343198 3.832132 3.818624 1.492779 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13225 0.85948 0.94534 0.88893 0.98745 1.17583 1.31098 0.20210 0.39439 0.52530 1.15975 0.83030 0.88819 0.74482 0.93166 1.17377 0.82164 -0.10918 0.29100 0.28433 1.17430 0.81378 0.75241 0.44839 0.92418 0.92128 0.78418 -0.13452 -0.21651 0.21194 1.17428 0.81388 0.75022 0.36979 0.91249 0.90876 0.80145 -0.09968 -0.09249 0.23816 1.17433 0.81380 0.76039 0.39706 0.88750 0.91587 0.79240 0.03736 0.08994 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-0.0110 -1.0058 0.4931 -0.0029 -0.0063 -1696.9569 -1026.8999 -97.1110 -20.3578 0.0618 -32.6688 -0.0311 -0.0169 -0.0185 -529.7048 -375.8405 -197.4977 0.0253 0.0016 7.2391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:11,10,12,9,13,8,6,4,3,5,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24ON2C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s5s6;s3;s4;s6;s9;s2s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.625077 0.000000 3.711175 2.497312 0.000000 2.398341 3.796340 1.439898 0.000000 4.234437 1.391535 1.449682 2.504942 0.000000 2.473315 3.703172 2.863071 2.503072 2.460828 0.000000 1.408506 4.216582 2.436104 1.403421 2.825981 1.446413 0.000000 3.730800 2.413392 2.484805 2.874108 1.429193 1.395368 2.442216 0.000000 4.924809 2.859990 1.436920 2.527256 2.459675 4.297821 3.777049 3.771761 0.000000 2.818450 5.074669 2.577998 1.515999 3.904096 3.888182 2.537682 4.389879 3.011946 0.000000 2.906352 4.959331 4.381118 3.873616 3.864771 1.518660 2.564277 2.546990 5.816392 5.097589 0.000000 6.146351 2.450457 2.450414 3.787074 2.785933 5.089150 4.884629 4.215033 1.396409 4.408017 6.575861 0.000000 6.394744 1.345645 2.806219 4.244534 2.342093 4.801539 5.015641 3.635913 2.440120 5.237652 6.166295 1.434130 0.000000 4.642436 2.591116 3.461523 3.968187 2.163059 2.176749 3.452214 1.094560 4.621589 5.484109 2.789555 4.809388 3.932284 0.000000 5.085454 3.954748 2.196478 2.774768 3.461216 4.970010 4.162992 4.671605 1.094796 2.659526 6.465465 2.168306 3.441651 5.598652 0.000000 2.315245 5.939914 3.484501 2.163748 4.668684 4.071248 2.625237 4.873511 4.093056 1.100194 5.021107 5.485727 6.238353 5.952535 3.750912 0.000000 3.584748 5.310269 2.905186 2.180409 4.271202 4.542247 3.274826 4.911387 3.003692 1.107286 5.784560 4.340036 5.304566 5.983209 2.461162 1.784884 0.000000 3.583646 5.310936 2.905820 2.180421 4.271634 4.541843 3.274268 4.911392 3.004903 1.107298 5.783874 4.341262 5.305548 5.983229 2.462638 1.784848 1.783465 0.000000 2.913941 5.645430 4.899755 4.238114 4.520422 2.194365 2.903757 3.286169 6.316413 5.309236 1.110077 7.147762 6.812929 3.557469 6.886169 5.097049 6.138919 5.871455 0.000000 3.993359 4.922098 4.899823 4.667776 4.072802 2.167221 3.480447 2.645812 6.297718 6.007108 1.102005 6.857952 6.223046 2.428251 7.071175 6.035954 6.656522 6.656151 1.775721 0.000000 2.913086 5.646054 4.899855 4.237841 4.520841 2.194421 2.903333 3.286665 6.316557 5.308730 1.110086 7.148120 6.813490 3.558222 6.886165 5.096013 5.872066 6.137700 1.794975 1.775672 0.000000 7.090227 3.419397 3.455786 4.697823 3.879795 6.170858 5.885610 5.308510 2.177580 5.079973 7.664345 1.095169 2.191887 5.872884 2.522709 6.179321 4.880139 4.881514 8.220473 7.952388 8.220829 0.000000 7.465315 2.079695 3.903157 5.341055 3.324465 5.750107 6.075324 4.492025 3.434384 6.314752 7.038657 2.198674 1.097017 4.582585 4.351890 7.327520 6.338416 6.339446 7.702617 6.972321 7.703281 2.522678 0.000000 0.987974 6.044934 4.421487 3.236701 4.684022 2.506637 1.987762 3.890678 5.728489 3.803419 2.377398 6.871368 6.958472 4.636351 5.986797 3.273223 4.546401 4.545478 2.244627 3.473530 2.243118 7.862512 7.994606 0.000000 1.4143048 0.6561118 0.4507705 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4782 LenP2D= 16733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.73D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.807571958953 -554.882099055946 -0.074527096993 -555.006879928890 -0.124780872944 -555.011714907221 -0.004834978331 -555.016968231686 -0.005253324464 -555.017549231752 -0.000581000066 -555.017592889703 -0.000043657951 -555.017597471137 -0.000004581434 -555.017589826420 0.000007644717 -555.017589834018 -0.000000007597 -555.017590027087 -0.000000193069 -555.017590082273 -0.000000055185 -555.017590092069 -0.000000009796 -555.017590092655 -0.000000000586 -555.017590092695 -0.000000000040 -555.017590092710 -0.000000000016 -555.017590093 16 5.527355479706e+02 -2.787950940634e+03 9.323070351303e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.47767612e-01 -3.49782819e-01 -3.99199983e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022014345 -0.004847916 -0.000005651 -0.010404323 0.012067099 -0.000002925 -0.005302912 -0.007827636 -0.000010612 0.011510652 0.002416118 -0.000002531 0.005192552 0.017097468 0.000013484 -0.006436510 -0.007345074 0.000001060 0.007254643 0.006954021 0.000006376 0.019802528 0.002438303 -0.000014596 -0.014575332 -0.011233864 -0.000002380 -0.009066209 -0.011777380 -0.000007361 -0.007430836 0.007336406 0.000003978 0.014888275 0.010253435 0.000002902 0.010689352 -0.006575562 -0.000001535 0.000630124 0.001079434 0.000003202 0.000560374 -0.003070834 0.000002184 0.001917432 0.002242447 0.000002281 0.003920055 -0.002877040 -0.003308454 0.003916507 -0.002882933 0.003318891 -0.005116983 -0.001157529 0.004027948 0.002061461 0.000145127 -0.000003202 -0.005123039 -0.001155130 -0.004024877 0.004610879 -0.002801886 -0.000000937 -0.000010774 0.000616791 0.000000834 -0.001473572 0.000906137 0.000001921 0.022014345 0.006739074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -555.021576256515 -555.021722106306 -0.000145849791 -555.021700800173 0.000021306133 -555.021736024064 -0.000035223891 -555.021727989733 0.000008034331 -555.021727595007 0.000000394726 -555.021728235816 -0.000000640809 -555.021728260829 -0.000000025012 -555.021728279549 -0.000000018720 -555.021728280271 -0.000000000722 -555.021728280402 -0.000000000131 -555.021728280408 -0.000000000006 -555.021728280 12 5.522458397546e+02 -2.773840819118e+03 9.255283805341e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.797483 -13.992416 -9.969355 -9.935620 -9.930317 -9.928044 -9.920515 -9.917173 -9.917118 -9.913532 -9.911926 -9.904505 -9.888702 -0.976387 -0.858817 -0.777600 -0.738063 -0.705921 -0.686080 -0.644217 -0.620834 -0.577657 -0.561504 -0.527159 -0.508036 -0.466959 -0.453606 -0.426944 -0.400617 -0.399845 -0.383702 -0.376697 -0.375483 -0.360922 -0.352625 -0.350854 -0.344031 -0.332605 -0.331212 -0.309880 -0.298659 -0.275123 -0.264725 -0.214421 -0.197776 -0.190660 -0.078932 -0.041901 -0.012937 0.024220 0.042680 0.089339 0.095315 0.110228 0.117545 0.127282 0.135780 0.137236 0.145170 0.148786 0.158323 0.166298 0.176244 0.181849 0.184370 0.191161 0.211814 0.231926 0.237639 0.241593 0.256168 0.262809 0.278975 0.280471 0.286335 0.293683 0.304592 0.314233 0.320611 0.336074 0.343267 0.347821 0.362326 0.362954 0.373869 0.382132 0.394103 0.395084 0.414520 0.417826 0.424182 0.434882 0.446101 0.452353 0.457478 0.469007 0.481043 0.516746 0.527318 0.541665 0.565684 0.570395 0.612184 0.624463 0.629816 0.648858 0.671864 0.685027 0.712779 0.731601 0.753562 0.787428 0.823497 0.845431 0.869371 0.890390 0.924949 0.945011 0.961221 0.973622 0.976069 0.990496 1.035188 1.044402 1.071706 1.078568 1.102838 1.131469 1.142385 1.154732 1.186239 1.219258 1.250278 1.286445 1.329652 1.376725 1.429106 1.480344 1.727062 22.284967 22.463285 22.556814 22.582262 22.599332 22.627609 22.640842 22.669883 22.727164 22.740343 22.807029 31.551422 41.517513 29.116748 22.046080 15.955416 15.953469 15.955519 15.955300 15.953267 15.954035 15.954713 15.955989 15.955048 15.953327 15.955773 2.567493 1.811643 1.621969 1.575869 1.566957 1.714353 1.486780 1.541115 1.691378 1.578929 1.459695 1.711607 1.252758 1.395345 1.398906 1.510535 0.955770 1.275086 0.952844 1.345577 1.311567 1.338115 1.059421 1.599694 1.554310 1.350853 1.641308 1.847513 1.284936 1.299694 1.331435 1.875844 1.548936 1.546770 1.576439 1.555526 1.490498 1.753058 1.239021 1.213308 1.237771 1.165212 1.881340 1.284082 1.277403 1.382560 1.093255 1.287813 1.057698 1.457539 1.613176 1.055493 1.382698 1.098548 1.369113 1.290879 1.568293 1.245493 1.380928 1.340720 1.183518 2.148650 1.810411 1.555431 1.299340 1.420739 1.929452 1.415362 2.051968 1.993800 2.354621 1.481586 1.630272 1.721120 1.482710 2.255725 2.089604 2.209005 2.460300 1.902372 1.504918 1.534281 2.754200 1.505214 2.026935 2.856003 2.220303 2.687018 1.667468 2.394574 2.718113 2.782786 2.679613 2.017428 2.545972 2.593046 2.550008 2.226023 2.382135 2.270425 2.619145 3.009226 2.683860 2.971929 2.734994 2.810080 2.850131 2.806482 2.932566 2.847471 2.533900 2.806233 2.540164 2.778166 2.617186 2.820543 2.879797 2.989218 2.735283 2.884354 2.635863 2.816577 2.800208 3.044691 3.835233 5.039973 57.411424 57.408572 57.406555 57.405263 57.408295 57.398721 57.394380 57.395792 57.392089 57.397612 57.383942 80.068779 105.845493 5.522458397546D+02 PT409.100S Wed Nov 1 16:15:55 2017 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.422065 -0.016282 0.320560 0.223150 -0.088908 0.433423 -0.068809 -0.581973 -0.313120 -0.851535 -0.882823 -0.198155 -0.392172 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-0.17595 0.42395 1.19267 -0.00095 0.81562 0.12145 -0.00087 0.35840 -0.36158 0.15582 -0.00129 0.28403 -0.11536 -0.00135 0.18375 0.49829 0.16353 -0.16760 -0.07850 0.00030 -0.00077 0.21051 0.00022 0.28065 0.01446 -0.40750 0.17021 0.00052 -0.04901 -0.15266 0.06747 0.12456 0.00016 -0.06857 -0.23440 0.00047 0.24395 -0.93131 -0.29047 0.15143 -0.72120 0.69800 0.75354 -0.69161 0.17357 -1.69948 -1.27751 -0.42875 -0.18742 -0.00388 -0.01756 -0.00054 0.16886 0.38821 0.60096 0.56198 -0.54186 -0.08400 0.03489 -0.88762 -0.15336 -0.08511 -0.09532 -0.14855 0.32587 -0.01071 -0.00767 0.02081 0.00426 0.01938 -0.03991 0.01750 0.00267 0.02250 -0.02073 -0.02389 -0.01326 -0.02238 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13229 0.85946 0.94652 0.89673 0.98003 1.16796 1.31108 0.21210 0.39221 0.53042 1.15979 0.83026 0.89049 0.75780 0.92595 1.16372 0.82216 -0.09959 0.28686 0.28647 1.17433 0.81381 0.75131 0.46895 0.91878 0.91251 0.78064 -0.13841 -0.22606 0.21480 1.17432 0.81391 0.74859 0.40289 0.90364 0.89995 0.79660 -0.09576 -0.09210 0.23922 1.17436 0.81382 0.76068 0.40204 0.88846 0.90801 0.78888 0.02548 0.10438 0.22168 1.17436 0.81400 0.75001 0.38682 0.91548 0.88629 0.79029 -0.08614 -0.26051 0.23990 1.17444 0.81380 0.76461 0.42226 0.79655 0.91201 0.82196 0.04412 0.09208 0.21125 1.17438 0.81395 0.75212 0.56877 0.91154 0.94402 0.76230 0.17351 0.22143 0.23415 1.17439 0.81400 0.75552 0.54735 0.92050 0.94796 0.73996 -0.01715 0.18633 0.24471 1.17416 0.81431 0.71963 0.73813 0.95625 0.86342 0.91957 0.28947 0.15369 0.20922 1.17418 0.81432 0.71856 0.75351 0.89409 0.92108 0.91927 0.19756 0.27236 0.20720 1.17439 0.81412 0.75421 0.52094 0.93966 0.91502 0.75759 0.08834 -0.02211 0.25066 1.17442 0.81417 0.76860 0.50199 0.91635 0.91285 0.75226 0.14450 0.16557 0.22792 0.51222 0.22227 0.51685 0.22957 0.50751 0.21196 0.50765 0.26473 0.50764 0.26469 0.50627 0.26022 0.50936 0.23029 0.50628 0.26036 0.51399 0.26164 0.51679 0.24560 0.48363 0.14330 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.428789 -0.023909 0.329342 0.208751 -0.087780 0.389507 -0.053088 -0.556179 -0.313572 -0.837865 -0.872140 -0.192813 -0.378645 0.265511 0.253585 0.280526 0.227621 0.227672 0.233505 0.260345 0.233362 0.224371 0.237607 0.373075 0.00000 -7.59143805e-01 -3.29845369e-01 -2.44603985e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9296 -0.8384 -0.0006 2.1038 -61.3872 -75.2789 -80.0960 -11.4568 0.0037 0.0006 10.8668 -3.0248 -7.8420 -11.4568 0.0037 0.0006 -2.5714 -5.7212 0.0170 -0.6921 12.4549 -0.0098 -0.9635 0.4905 0.0034 -0.0034 -1732.4846 -1042.9366 -98.2719 -31.0239 0.0563 -34.2513 -0.0249 -0.0209 -0.0178 -540.2940 -384.1702 -201.2541 0.0134 -0.0027 6.9547 0 -555.0217283 8.439E-9 6.633E-4 8.0792023,-2.2488899,-5.8303123,-8.5178378,0.002744,0.0004616 C01 [X(C11H11N1O1)] -0.7591438 -0.3298454 -0.0002446 @ -0.001140599 -0.000804273 -0.000003808 -0.001447371 0.000053520 -0.000000026 0.000065140 -0.001246718 0.000001427 0.000918074 0.000504959 0.000001600 0.000768250 0.000913300 0.000000334 -0.000481292 -0.001101669 -0.000000155 0.002194611 0.001876018 0.000002166 -0.000527781 -0.000622134 -0.000003378 -0.000909943 0.000408317 -0.000000519 -0.000355426 -0.000772469 0.000001886 -0.000334157 0.000408424 0.000000021 0.000030580 0.001504731 0.000000362 0.001300696 -0.002323092 -0.000000725 -0.000296596 -0.000047454 0.000000445 0.000206439 0.000134884 -0.000000039 0.000219624 0.000274073 0.000000405 0.000051832 0.000299202 0.000278352 0.000054178 0.000300844 -0.000280655 0.000308066 -0.000091168 -0.000312433 0.000130304 -0.000177626 0.000002334 0.000310555 -0.000089685 0.000310707 -0.000335773 -0.000032304 -0.000000007 -0.000162018 0.000193052 0.000000081 -0.000567395 0.000437267 0.000001623 162.12379999999996 AuxInfo=1/0/N:11,10,12,9,13,8,6,4,3,5,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24ON2C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s5s6;s3;s4;s6;s9;s2s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000195484 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:11,10,12,9,13,8,6,4,3,5,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24ON2C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s5s6;s3;s4;s6;s9;s2s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4008.inp" -scrdir="/scratch/" chk=000195484-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 000195484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 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 (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| 0.002338 0.000679 0.009913 0.002506 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.003634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.0448609314 152 356 152 46 46 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 24 24 24 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 0 162.12379999999996 AuxInfo=1/0/N:11,10,12,9,13,8,6,4,3,5,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24ON2C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s5s6;s3;s4;s6;s9;s2s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.625078 0.000000 3.711175 2.497312 0.000000 2.398341 3.796340 1.439898 0.000000 4.234437 1.391535 1.449682 2.504942 0.000000 2.473315 3.703171 2.863070 2.503072 2.460828 0.000000 1.408506 4.216583 2.436104 1.403421 2.825982 1.446413 0.000000 3.730801 2.413391 2.484804 2.874109 1.429193 1.395368 2.442216 0.000000 4.924809 2.859990 1.436921 2.527256 2.459675 4.297821 3.777050 3.771761 0.000000 2.818450 5.074670 2.577998 1.515999 3.904096 3.888182 2.537682 4.389879 3.011946 0.000000 2.906352 4.959331 4.381117 3.873616 3.864771 1.518660 2.564276 2.546990 5.816391 5.097589 0.000000 6.146352 2.450457 2.450414 3.787074 2.785933 5.089150 4.884629 4.215033 1.396409 4.408017 6.575861 0.000000 6.394744 1.345645 2.806219 4.244534 2.342093 4.801538 5.015641 3.635912 2.440120 5.237653 6.166294 1.434130 0.000000 4.642437 2.591115 3.461522 3.968187 2.163059 2.176750 3.452215 1.094560 4.621588 5.484109 2.789555 4.809388 3.932284 0.000000 5.085455 3.954749 2.196478 2.774768 3.461216 4.970010 4.162992 4.671606 1.094797 2.659526 6.465465 2.168307 3.441651 5.598652 0.000000 2.315245 5.939913 3.484501 2.163747 4.668684 4.071247 2.625237 4.873511 4.093055 1.100193 5.021106 5.485727 6.238352 5.952534 3.750912 0.000000 3.584747 5.310269 2.905186 2.180408 4.271201 4.542246 3.274826 4.911387 3.003692 1.107286 5.784559 4.340036 5.304566 5.983209 2.461162 1.784883 0.000000 3.583646 5.310936 2.905820 2.180421 4.271633 4.541842 3.274268 4.911392 3.004903 1.107299 5.783873 4.341262 5.305548 5.983228 2.462638 1.784849 1.783465 0.000000 2.913940 5.645429 4.899754 4.238114 4.520422 2.194365 2.903757 3.286169 6.316413 5.309236 1.110077 7.147762 6.812929 3.557469 6.886169 5.097048 6.138918 5.871454 0.000000 3.993359 4.922098 4.899823 4.667776 4.072803 2.167222 3.480447 2.645812 6.297718 6.007108 1.102005 6.857952 6.223046 2.428251 7.071175 6.035954 6.656522 6.656150 1.775720 0.000000 2.913085 5.646053 4.899855 4.237841 4.520841 2.194421 2.903333 3.286665 6.316557 5.308730 1.110085 7.148120 6.813489 3.558222 6.886165 5.096013 5.872066 6.137700 1.794974 1.775672 0.000000 7.090227 3.419398 3.455787 4.697823 3.879795 6.170858 5.885611 5.308510 2.177580 5.079973 7.664345 1.095170 2.191888 5.872884 2.522709 6.179321 4.880140 4.881513 8.220473 7.952389 8.220829 0.000000 7.465316 2.079696 3.903157 5.341055 3.324465 5.750107 6.075324 4.492025 3.434384 6.314753 7.038657 2.198673 1.097018 4.582585 4.351890 7.327520 6.338417 6.339446 7.702617 6.972321 7.703281 2.522679 0.000000 0.987974 6.044934 4.421487 3.236701 4.684022 2.506637 1.987762 3.890678 5.728489 3.803419 2.377398 6.871369 6.958472 4.636351 5.986798 3.273224 4.546401 4.545479 2.244626 3.473529 2.243118 7.862513 7.994606 0.000000 C11H11NO 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 0 162.12379999999996 AuxInfo=1/0/N:11,10,12,9,13,8,6,4,3,5,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24ON2C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s5s6;s3;s4;s6;s9;s2s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4143047 0.6561117 0.4507705 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= 5050 NPrTT= 25957 LenC2= 4782 LenP2D= 16733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.73D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.824464907252 -554.892096738099 -0.067631830847 -555.009556404415 -0.117459666316 -555.015558264599 -0.006001860185 -555.021252954234 -0.005694689635 -555.021724658509 -0.000471704276 -555.021753227840 -0.000028569330 -555.021757687405 -0.000004459565 -555.021725734045 0.000031953360 -555.021725360267 0.000000373778 -555.021726001189 -0.000000640922 -555.021726040307 -0.000000039119 -555.021726055356 -0.000000015048 -555.021726055951 -0.000000000595 -555.021726056030 -0.000000000079 -555.021726056026 0.000000000004 -555.021726056 16 5.522458126639e+02 -2.773840753901e+03 9.255283542497e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.50D-15 1.33D-09 XBig12= 5.82D+02 1.59D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.50D-15 1.33D-09 XBig12= 1.19D+02 1.71D+00. 72 vectors produced by pass 2 Test12= 6.50D-15 1.33D-09 XBig12= 5.93D-01 1.04D-01. 72 vectors produced by pass 3 Test12= 6.50D-15 1.33D-09 XBig12= 3.22D-04 2.21D-03. 48 vectors produced by pass 4 Test12= 6.50D-15 1.33D-09 XBig12= 3.47D-08 2.05D-05. 10 vectors produced by pass 5 Test12= 6.50D-15 1.33D-09 XBig12= 6.37D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.33D-09 XBig12= 1.45D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.181 -4.215 138.263 -0.002 -0.001 60.578 425.281 -0.268 289.847 -0.004 0.000 94.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT976.300S Wed Nov 1 16:20:07 2017 -18.79748 -13.99242 -9.96936 -9.93562 -9.93032 -9.92805 -9.92051 -9.91717 -9.91712 -9.91353 -9.91192 -9.90451 -9.88870 -0.97639 -0.85882 -0.77760 -0.73806 -0.70592 -0.68608 -0.64422 -0.62083 -0.57766 -0.56150 -0.52716 -0.50804 -0.46696 -0.45361 -0.42694 -0.40062 -0.39985 -0.38370 -0.37670 -0.37548 -0.36092 -0.35263 -0.35086 -0.34403 -0.33260 -0.33121 -0.30988 -0.29866 -0.27512 -0.26472 -0.21442 -0.19778 -0.19066 -0.07893 -0.04190 -0.01294 0.02422 0.04268 0.08934 0.09531 0.11023 0.11754 0.12728 0.13578 0.13724 0.14517 0.14879 0.15832 0.16629 0.17624 0.18185 0.18438 0.19116 0.21182 0.23192 0.23764 0.24159 0.25618 0.26281 0.27897 0.28047 0.28634 0.29368 0.30459 0.31423 0.32061 0.33607 0.34327 0.34782 0.36232 0.36295 0.37387 0.38213 0.39408 0.39508 0.41451 0.41782 0.42418 0.43488 0.44609 0.45235 0.45748 0.46900 0.48104 0.51674 0.52732 0.54167 0.56568 0.57039 0.61218 0.62447 0.62982 0.64886 0.67187 0.68504 0.71278 0.73160 0.75356 0.78743 0.82349 0.84543 0.86937 0.89039 0.92495 0.94501 0.96122 0.97363 0.97607 0.99050 1.03519 1.04440 1.07171 1.07857 1.10284 1.13147 1.14239 1.15473 1.18624 1.21926 1.25029 1.28645 1.32965 1.37673 1.42911 1.48034 1.72706 22.28497 22.46329 22.55681 22.58226 22.59933 22.62761 22.64084 22.66988 22.72717 22.74034 22.80703 31.55142 41.51752 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.428788 -0.023901 0.329426 0.208682 -0.087790 0.389521 -0.053113 -0.556179 -0.313597 -0.837838 -0.872161 -0.192795 -0.378650 0.265511 0.253587 0.280517 0.227617 0.227668 0.233513 0.260350 0.233371 0.224365 0.237607 0.373077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.055712 -0.023901 0.329426 0.208682 -0.087790 0.389521 -0.053113 -0.290669 -0.060009 -0.102036 -0.144927 0.031571 -0.141043 0.00000 7.49419814e-01 3.51451966e-01 -2.44130756e-04 2.00180998e+02 -4.21530064e+00 1.38262824e+02 -1.79875301e-03 -5.78133205e-04 6.05783955e+01 -0.0010 -0.0003 0.0003 10.1862 10.9716 15.4609 108.8116 113.3607 151.6813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 108.7988 113.3574 151.6685 157.0568 202.3587 256.1515 268.2312 288.6948 300.0793 328.4753 339.3990 423.7776 434.7120 453.3249 529.5294 536.9236 555.8627 581.2575 620.7958 691.1589 696.2929 781.8728 821.0837 823.6860 880.8330 901.9179 932.2056 969.0388 982.8148 1016.2051 1018.8306 1040.5268 1048.9387 1062.0571 1091.4164 1163.4408 1205.6802 1211.8507 1248.8464 1285.3562 1348.5759 1374.5513 1384.0290 1399.7361 1400.6954 1431.3777 1444.6708 1478.9018 1481.2235 1483.5213 1487.7798 1491.2851 1559.0968 1594.1782 1638.8232 2948.3699 2972.6043 3015.4826 3042.0381 3089.4468 3114.1232 3118.8577 3139.5612 3155.4191 3162.5886 3595.6405 3.2473 4.6660 1.3223 2.0109 1.0627 1.4512 3.5727 2.7199 2.4440 3.4441 4.1364 5.9376 7.5141 3.9935 4.9023 2.9561 3.8500 3.4911 6.9781 6.1654 4.8789 1.6650 2.3429 3.1966 4.6074 1.4575 1.4149 2.4389 1.3519 2.3012 1.7888 1.5056 1.5086 2.0841 2.7217 1.3658 1.7430 1.4188 2.5103 4.0826 2.6187 3.1033 2.9643 1.2237 1.2905 2.6001 2.5809 1.2188 1.0437 1.4338 1.0468 3.2211 6.4312 6.0125 7.0164 1.0408 1.0402 1.0977 1.0973 1.0938 1.0952 1.0886 1.0893 1.0927 1.0995 1.0655 0.0226 0.0353 0.0179 0.0292 0.0256 0.0561 0.1515 0.1336 0.1297 0.2189 0.2807 0.6283 0.8366 0.4835 0.8099 0.5021 0.7009 0.6949 1.5845 1.7353 1.3937 0.5997 0.9306 1.2778 2.1062 0.6986 0.7244 1.3494 0.7694 1.4001 1.0940 0.9604 0.9780 1.3850 1.9101 1.0892 1.4929 1.2276 2.3067 3.9740 2.8060 3.4546 3.3455 1.4126 1.4918 3.1387 3.1736 1.5706 1.3492 1.8592 1.3651 4.2206 9.2106 9.0028 11.1026 5.3305 5.4154 5.8808 5.9827 6.1511 6.2574 6.2388 6.3259 6.4098 6.4793 8.1161 1.5478 0.0662 3.2299 0.0523 0.5904 97.0286 3.7899 0.4465 21.1500 9.1238 9.6276 1.9691 2.2838 1.7843 3.0982 5.3858 0.4291 1.4635 1.7887 3.5532 2.7341 21.4040 32.3804 26.9361 14.8331 23.5733 0.8394 20.3707 0.9409 0.3336 1.6636 2.8776 5.8959 27.5918 70.4920 41.2665 84.0665 58.1782 15.8014 31.5267 2.8452 5.5802 6.6023 19.6462 11.0573 0.5892 58.1067 29.7078 16.4257 6.9294 15.1005 62.2160 6.7682 3.4353 9.5950 39.1607 28.6515 21.2349 22.1122 10.6870 4.7316 17.4749 15.3116 6.1126 29.1142 54.2841 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.18 0.00 0.00 0.07 0.00 0.00 -0.25 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.34 0.00 0.00 0.30 0.20 0.01 -0.04 -0.20 -0.01 -0.04 0.13 -0.08 -0.32 0.00 0.00 -0.30 -0.13 0.08 -0.32 0.00 0.00 -0.33 0.00 0.00 0.12 0.00 0.00 0.23 0.00 0.00 0.35 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 -0.30 -0.06 -0.08 -0.22 0.06 0.08 -0.22 -0.10 -0.14 0.06 0.00 0.00 -0.23 0.10 0.14 0.06 0.00 0.00 0.26 0.00 0.00 0.30 0.00 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