Gaussian 09 GINC-KIMIK2124 CBGUSER 000069674 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3355.inp" -scrdir="/scratch/" chk=000069674.chk nprocshared=8 mem=31GB #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 000069674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 8 9 3 4 5 10 6 7 11 12 13 14 15 16 8 17 9 18 19 20 1.352 1.3519 1.491 1.5405 1.5406 1.0987 1.3905 1.3906 1.0953 1.0955 1.0957 1.0956 1.0955 1.0954 1.3857 1.0847 1.3856 1.0844 1.085 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 4 4 5 2 2 6 2 2 2 11 11 12 2 2 2 14 14 15 3 3 8 3 3 9 1 1 6 1 1 7 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 10 5 10 10 6 7 7 11 12 13 12 13 13 14 15 16 15 16 16 8 17 17 9 18 18 6 19 19 7 20 20 116.3627 112.4878 112.4904 108.7959 109.8067 106.4473 106.4463 120.1283 120.1301 119.7416 111.9406 110.5147 110.8019 107.7144 107.8367 107.8745 110.797 110.5075 111.9346 107.8877 107.832 107.7251 117.8958 121.9287 120.1755 117.9044 122.2038 119.8918 124.049 115.1634 120.7876 124.0465 115.1664 120.7871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 4 4 5 5 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 2 2 7 7 2 2 6 6 3 3 17 17 3 3 18 18 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 19 7 20 6 7 6 7 6 7 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 8 17 8 17 9 18 9 18 1 19 1 19 1 20 1 20 -0.0102 179.9927 0.0142 179.9966 -117.6945 62.3013 117.6729 -62.3312 -0.0109 179.9849 -65.2465 174.6893 55.1699 60.849 -59.2151 -178.7346 175.6886 55.6245 -63.895 -55.1676 -174.6958 65.2354 178.7383 59.2102 -60.8586 63.8981 -55.6301 -175.6989 179.9907 -0.0001 -0.0052 -179.996 -179.9871 0.0127 0.0088 -179.9915 0.006 -179.997 179.997 -0.006 -0.0139 -179.9953 179.9864 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2857 LenP2D= 10510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.40D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00243 0.00884 0.01658 0.02223 0.02243 0.02249 0.02271 0.02291 0.02295 0.02314 0.03990 0.04370 0.05389 0.05398 0.05494 0.05502 0.05787 0.15520 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16302 0.16803 0.18169 0.21994 0.22847 0.23102 0.25015 0.28469 0.28520 0.33779 0.33881 0.34165 0.34179 0.34187 0.34198 0.34231 0.34604 0.35385 0.35440 0.35473 0.36103 0.43435 0.45450 0.47381 0.48784 0.53239 0.53917 RFO step: Lambda=-5.76900876D-06. 1 2 3 0.00168709 0.00000281 0.00000000 0.00000333 0.00000237 0.00000237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.58153 2.58499 2.88519 2.93488 2.93491 2.09566 2.67890 2.68341 2.09011 2.08936 2.08825 2.08825 2.08935 2.09011 2.67366 2.07157 2.66918 2.07063 2.07199 2.07197 2.03251 1.94496 1.94493 1.87988 1.93264 1.87910 1.87908 2.12011 2.12438 2.03869 1.94056 1.92416 1.94329 1.88138 1.88228 1.89009 1.94327 1.92415 1.94054 1.89012 1.88229 1.88140 2.09064 2.10111 2.09144 2.08827 2.11054 2.08438 2.15683 2.01869 2.10767 2.15943 2.01700 2.10676 0.00001 -3.14159 0.00000 3.14159 -2.05754 1.08407 2.05715 -1.08443 -0.00018 3.14143 -1.09823 3.09941 1.00118 1.07718 -1.00837 -3.10660 3.12713 1.04158 -1.05665 -1.00122 -3.09947 1.09817 3.10654 1.00830 -1.07725 1.05658 -1.04166 -3.12721 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00002 -3.14158 -0.00001 3.14159 3.14158 0.00000 -0.00002 3.14158 3.14157 -0.00001 -0.00008 0.00022 0.00084 -0.00015 -0.00016 -0.00027 -0.00016 0.00001 -0.00020 -0.00004 -0.00020 -0.00020 -0.00004 -0.00020 -0.00055 0.00001 -0.00075 -0.00003 -0.00008 -0.00009 -0.00025 -0.00007 -0.00007 -0.00007 0.00024 -0.00002 -0.00002 -0.00008 0.00039 -0.00031 -0.00021 0.00022 -0.00004 -0.00001 0.00008 -0.00004 -0.00004 0.00023 -0.00021 -0.00004 0.00008 -0.00002 0.00024 -0.00008 -0.00017 0.00018 0.00002 -0.00020 0.00005 0.00010 -0.00014 0.00009 0.00003 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 -0.00011 -0.00011 0.00000 0.00000 -0.00004 -0.00003 -0.00011 0.00000 0.00001 -0.00007 0.00010 0.00011 0.00003 0.00011 0.00003 0.00004 0.00007 -0.00001 0.00000 -0.00003 -0.00011 -0.00010 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 0.00005 -0.00016 -0.00025 -0.00026 0.00005 -0.00012 -0.00005 0.00009 0.00007 -0.00002 -0.00002 0.00007 0.00009 -0.00016 0.00022 -0.00020 0.00022 -0.00009 -0.00009 -0.00035 -0.00061 -0.00061 -0.00070 0.00021 0.00090 0.00090 0.00006 0.00013 -0.00020 -0.00025 -0.00015 -0.00009 0.00011 0.00013 0.00028 -0.00009 -0.00015 -0.00025 0.00027 0.00013 0.00011 0.00010 -0.00012 0.00002 0.00008 -0.00009 0.00001 0.00018 0.00011 -0.00028 0.00019 0.00007 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00032 0.00032 0.00032 0.00000 0.00000 0.00245 0.00257 0.00238 0.00136 0.00148 0.00129 0.00308 0.00320 0.00301 -0.00238 -0.00256 -0.00245 -0.00130 -0.00148 -0.00136 -0.00301 -0.00320 -0.00308 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 0.00048 0.00288 -0.00045 -0.00047 -0.00084 -0.00026 0.00012 -0.00060 -0.00010 -0.00059 -0.00059 -0.00010 -0.00060 -0.00106 0.00002 -0.00150 -0.00010 -0.00016 -0.00020 -0.00095 0.00020 0.00020 -0.00274 0.00241 -0.00013 -0.00013 -0.00023 0.00172 -0.00149 -0.00171 0.00181 -0.00017 -0.00020 -0.00002 0.00029 -0.00016 0.00182 -0.00170 0.00027 -0.00002 -0.00021 0.00109 -0.00024 -0.00085 0.00083 0.00031 -0.00114 0.00014 0.00068 -0.00082 0.00038 0.00027 -0.00066 -0.00001 0.00000 -0.00001 0.00001 0.00174 0.00174 -0.00171 -0.00170 0.00001 0.00002 -0.00207 -0.00190 -0.00336 0.00012 0.00028 -0.00118 0.00123 0.00139 -0.00007 0.00346 0.00202 0.00218 0.00128 -0.00017 -0.00001 0.00017 -0.00128 -0.00111 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00010 0.00053 0.00272 -0.00071 -0.00073 -0.00080 -0.00037 0.00007 -0.00052 -0.00003 -0.00061 -0.00060 -0.00002 -0.00052 -0.00122 0.00025 -0.00171 0.00012 -0.00025 -0.00028 -0.00130 -0.00041 -0.00041 -0.00343 0.00262 0.00076 0.00076 -0.00017 0.00186 -0.00168 -0.00196 0.00166 -0.00026 -0.00008 0.00011 0.00056 -0.00025 0.00168 -0.00195 0.00054 0.00011 -0.00010 0.00120 -0.00036 -0.00083 0.00091 0.00022 -0.00113 0.00031 0.00079 -0.00110 0.00057 0.00034 -0.00091 -0.00001 0.00000 -0.00001 0.00001 0.00142 0.00143 -0.00139 -0.00138 0.00001 0.00002 0.00038 0.00066 -0.00099 0.00148 0.00176 0.00012 0.00431 0.00459 0.00295 0.00108 -0.00055 -0.00027 -0.00002 -0.00165 -0.00137 -0.00285 -0.00448 -0.00419 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 2.58143 2.58552 2.88791 2.93417 2.93418 2.09486 2.67853 2.68349 2.08959 2.08933 2.08765 2.08765 2.08932 2.08959 2.67244 2.07181 2.66747 2.07075 2.07174 2.07169 2.03121 1.94455 1.94452 1.87645 1.93526 1.87985 1.87985 2.11994 2.12624 2.03701 1.93860 1.92582 1.94302 1.88130 1.88240 1.89065 1.94302 1.92582 1.93859 1.89065 1.88240 1.88131 2.09184 2.10074 2.09061 2.08918 2.11076 2.08325 2.15714 2.01948 2.10657 2.16000 2.01734 2.10585 0.00000 -3.14159 0.00000 -3.14159 -2.05612 1.08549 2.05576 -1.08581 -0.00017 3.14145 -1.09785 3.10007 1.00020 1.07866 -1.00661 -3.10648 3.13144 1.04617 -1.05370 -1.00014 -3.10001 1.09790 3.10652 1.00665 -1.07862 1.05374 -1.04614 -3.13141 -3.14157 0.00002 0.00000 3.14159 3.14157 -0.00002 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000845 0.000172 0.005740 0.001688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.725591e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 8 9 3 4 5 10 6 7 11 12 13 14 15 16 8 17 9 18 19 20 1.3661 1.3679 1.5268 1.5531 1.5531 1.109 1.4176 1.42 1.106 1.1056 1.1051 1.1051 1.1056 1.106 1.4148 1.0962 1.4125 1.0957 1.0965 1.0964 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 3 3 3 4 4 5 2 2 6 2 2 2 11 11 12 2 2 2 14 14 15 3 3 8 3 3 9 1 1 6 1 1 7 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 10 5 10 10 6 7 7 11 12 13 12 13 13 14 15 16 15 16 16 8 17 17 9 18 18 6 19 19 7 20 20 116.4543 111.4379 111.4363 107.709 110.7321 107.6644 107.6635 121.4736 121.7179 116.8085 111.186 110.2463 111.3421 107.7952 107.847 108.2941 111.3412 110.2454 111.1848 108.2957 107.8472 107.7965 119.7849 120.3845 119.8306 119.6491 120.9249 119.426 123.5771 115.6622 120.7607 123.7262 115.5654 120.7084 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 8 8 4 4 5 5 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 2 2 7 7 2 2 6 6 3 3 17 17 3 3 18 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 8 8 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 19 7 20 6 7 6 7 6 7 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 8 17 8 17 9 18 9 18 1 19 1 19 1 20 1 0.0007 -179.9997 0.0003 -180.0003 -117.8885 62.1125 117.8658 -62.1331 -0.0103 179.9907 -62.9238 177.5833 57.3634 61.7177 -57.7752 -177.995 179.1711 59.6782 -60.5416 -57.3657 -177.5863 62.9205 177.9918 57.7712 -61.722 60.5378 -59.6827 -179.176 -179.999 0.0007 0.0 179.9997 179.9999 0.0 0.0009 -179.999 -0.0008 179.9996 179.9994 -0.0002 -0.0011 179.9996 -180.0011 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.286445 0.000000 2.795395 1.491050 0.000000 5.079085 1.540480 2.520596 0.000000 5.079360 1.540614 2.520746 2.520900 0.000000 2.417842 2.497635 1.390528 3.575193 3.575177 0.000000 2.417675 2.497688 1.390563 3.098352 3.098739 2.405354 0.000000 1.351962 3.753764 2.378420 4.711093 4.711227 1.385732 2.728763 0.000000 1.351941 3.753749 2.378441 4.376537 4.376999 2.728900 1.385597 2.297563 0.000000 4.755626 1.098735 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0.03467 -0.40490 -0.45254 -0.51665 -0.39370 -0.00047 0.00162 0.46207 0.36176 -0.53504 -0.09708 -0.42349 -0.29934 0.00025 0.00065 1.51244 -0.13725 0.00092 0.00028 1.25654 -0.00120 -0.30086 -0.60942 1.95833 -1.18916 0.00597 0.00009 0.11717 1.13441 0.00079 0.00042 1.03711 -0.00080 -1.99057 -0.54572 1.70030 -1.24886 -0.00973 0.03263 -0.32229 -1.27632 -1.84327 0.99531 0.30015 -1.05822 0.41155 0.00022 -1.10689 1.29164 0.55176 1.09173 -0.39134 0.00171 -1.58668 0.00232 -1.27550 1.59536 0.00116 -0.24459 -2.60935 -0.40641 2.40997 -0.08883 0.04416 -0.08138 -0.08203 0.00002 -0.06799 -0.01227 -0.00003 -0.13148 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.15976 0.83034 0.89370 0.72579 1.16941 0.93824 0.82231 0.27707 -0.11218 0.28548 1.17426 0.81408 0.72427 0.59309 0.86822 0.91894 0.86143 0.06165 0.17545 0.03403 1.17439 0.81393 0.76584 0.32965 0.93263 0.93466 0.73435 -0.18723 -0.25677 0.19958 1.17424 0.81431 0.72767 0.68292 0.91352 0.91667 0.88582 0.20838 0.21137 0.16281 1.17424 0.81431 0.72768 0.68294 0.91350 0.91667 0.88578 0.20835 0.21144 0.16275 1.17432 0.81400 0.75234 0.53080 0.93278 0.94470 0.77541 0.03144 0.19286 0.24682 1.17430 0.81399 0.75182 0.51776 0.93872 0.94337 0.77594 0.05752 0.12852 0.24064 1.17439 0.81413 0.76954 0.47300 0.94842 0.90693 0.74877 0.17480 0.11792 0.22041 1.17438 0.81411 0.76783 0.48839 0.92363 0.93260 0.74949 0.15946 0.13918 0.22165 0.52200 0.26705 0.51537 0.27147 0.51472 0.26564 0.51450 0.25539 0.51453 0.25534 0.51472 0.26564 0.51534 0.27152 0.51874 0.23618 0.51912 0.23876 0.52258 0.23397 0.52264 0.23590 -3.2404 0.4577 0.0002 3.2725 -61.4657 -48.3443 -56.9151 1.3114 -0.0001 0.0025 -5.8907 7.2308 -1.3401 1.3114 -0.0001 0.0025 -14.7220 0.2526 0.0029 14.5436 8.1670 0.0051 5.9913 1.4545 -0.0014 0.0019 -1283.0793 -290.8078 -229.2572 7.8454 -0.0094 -6.5035 0.0217 -0.0079 0.0015 -232.0073 -246.7320 -99.0935 0.0089 0.0002 -4.0303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.402811 0.000000 2.876039 1.526776 0.000000 5.177382 1.553070 2.544872 0.000000 5.177345 1.553088 2.544863 2.555746 0.000000 2.450688 2.569192 1.417615 3.636131 3.635955 0.000000 2.451897 2.574310 1.420001 3.160130 3.160284 2.416984 0.000000 1.366087 3.861810 2.450316 4.804526 4.804376 1.414841 2.761144 0.000000 1.367916 3.862221 2.448643 4.466268 4.466360 2.758344 1.412467 2.324292 0.000000 4.854817 1.108975 2.142645 2.164970 2.164974 2.608721 3.455832 4.020009 4.590973 0.000000 5.169624 2.208376 2.837811 1.106038 2.831386 4.116451 2.924711 5.088779 4.219324 3.098431 0.000000 6.240321 2.196114 3.501434 1.105639 2.785055 4.530016 4.187872 5.788896 5.532866 2.499743 1.786958 0.000000 5.100278 2.209609 2.796036 1.105057 3.525998 3.579946 3.460403 4.655508 4.565219 2.521576 1.787076 1.791820 0.000000 5.100233 2.209613 2.796024 3.525985 1.105055 3.579629 3.460672 4.655245 4.565404 2.521539 3.854113 3.798135 4.386768 0.000000 6.240285 2.196116 3.501419 2.785013 1.105635 4.529882 4.187966 5.788777 5.532923 2.499761 3.160480 2.556584 3.798123 1.791833 0.000000 5.169516 2.208378 2.837753 2.831408 1.106037 4.116234 2.924826 5.088567 4.219359 3.098426 2.658124 3.160582 3.854121 1.787077 1.786969 0.000000 3.426266 2.792078 2.187098 3.890585 3.890311 1.096226 3.423857 2.178651 3.853638 2.368375 4.606711 4.604218 3.762235 3.761721 4.604006 4.606425 0.000000 3.423809 2.808805 2.194599 3.059578 3.059885 3.426413 1.095730 3.855575 2.171736 3.862844 2.479276 3.987031 3.561869 3.562358 3.987229 2.479625 4.356837 0.000000 2.089434 4.754712 3.449831 5.718077 5.717864 2.188795 3.857212 1.096452 3.301711 4.721881 6.094165 6.658281 5.471167 5.470783 6.658111 6.093893 2.520944 4.951058 0.000000 2.089943 4.756740 3.448642 5.204283 5.204440 3.854380 2.186087 3.300653 1.096441 5.579883 4.757015 6.257133 5.334231 5.334533 6.257240 4.757131 4.949176 2.510744 4.171424 0.000000 3.3700748 1.0515210 0.9735802 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2853 LenP2D= 10452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.48D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.506867459149 -365.567533193382 -0.060665734232 -365.676019355913 -0.108486162531 -365.676767882485 -0.000748526573 -365.683740358142 -0.006972475657 -365.684200860920 -0.000460502778 -365.684222109748 -0.000021248827 -365.684224242196 -0.000002132449 -365.684251805162 -0.000027562965 -365.684251815830 -0.000000010668 -365.684251890104 -0.000000074274 -365.684251919860 -0.000000029756 -365.684251922101 -0.000000002241 -365.684251922283 -0.000000000182 -365.684251922292 -0.000000000009 -365.684251922290 0.000000000002 -365.684251922 16 3.643369679686e+02 -1.702256630947e+03 5.455725986834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21055506. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27485502e+00 1.80071976e-01 7.65993099e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013030714 -0.000786713 0.000023838 -0.021641749 0.001970308 -0.000040830 -0.022433066 0.004038408 -0.000005253 0.001487885 0.001416893 0.003094327 0.001529645 0.001386194 -0.002998335 0.000248905 0.007196627 0.000016888 -0.000143089 -0.008999161 0.000004620 0.019504850 0.007887518 -0.000011098 0.013615131 -0.013469155 -0.000039301 0.000807565 0.006808333 -0.000000483 0.001028331 -0.006651717 -0.000180564 -0.006308219 0.001203089 -0.000480213 0.002297100 0.001720620 0.005738704 0.002300579 0.001751339 -0.005777880 -0.006307040 0.001194639 0.000468122 0.001010709 -0.006613280 0.000180037 -0.003772216 0.005846062 -0.000001018 -0.004759194 -0.004740193 0.000004639 0.005306088 0.006483080 -0.000000956 0.003197069 -0.007642889 0.000004755 0.022433066 0.006666903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.689853817361 -365.690277998048 -0.000424180687 -365.690275854371 0.000002143677 -365.690279053029 -0.000003198657 -365.690299115659 -0.000020062630 -365.690299164567 -0.000000048908 -365.690299186890 -0.000000022323 -365.690299220480 -0.000000033590 -365.690299223151 -0.000000002671 -365.690299223261 -0.000000000110 -365.690299223290 -0.000000000029 -365.690299223296 -0.000000000005 -365.690299223 12 3.637543520205e+02 -1.688218595199e+03 5.389221691366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21054032. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 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= 6328 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 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 -13.994396 -9.933932 -9.933662 -9.929911 -9.919638 -9.913650 -9.913273 -9.892439 -9.892428 -0.859865 -0.759166 -0.696380 -0.689299 -0.621899 -0.578977 -0.568056 -0.519030 -0.456820 -0.436114 -0.419258 -0.393125 -0.385430 -0.379262 -0.377151 -0.349292 -0.340242 -0.325086 -0.307936 -0.304947 -0.292579 -0.245561 -0.238052 -0.198336 -0.057203 -0.048161 0.079768 0.082957 0.097702 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-240.0260 -256.4495 -101.4490 0.0074 0.0069 -3.5338 0 -365.6902992 4.1E-9 2.878E-4 -4.2735114,5.4105285,-1.1370171,1.0249779,0.0003608,0.0015446 C01 [X(C8H11N1)] -1.2939559 0.1788385 0.0001127 @ 0.000272678 0.000190379 0.000000175 -0.001252414 -0.000209565 -0.000005264 0.000486863 0.000021211 0.000000279 0.000068832 0.000257459 0.000192330 0.000075922 0.000259059 -0.000183469 0.000539894 -0.000462843 -0.000000466 0.000947281 0.000135832 -0.000000161 -0.000424645 0.000048536 0.000000634 -0.000882718 -0.000113518 -0.000001338 0.000270082 -0.000233724 0.000000461 0.000028287 0.000198797 -0.000117754 0.000020745 -0.000092120 0.000088736 -0.000046189 -0.000078457 -0.000181986 -0.000047490 -0.000078445 0.000180690 0.000018571 -0.000091690 -0.000091071 0.000026836 0.000198579 0.000117378 0.000038289 0.000027560 0.000000110 0.000098819 -0.000040052 0.000000488 -0.000135843 0.000015575 0.000000049 -0.000103800 0.000047427 0.000000180 110.09230000000001 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000069674 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8580.inp" -scrdir="/scratch/" chk=000069674-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 000069674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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| 0.001274 0.000289 0.006318 0.002447 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.506524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 419.8517706800 112 260 112 33 33 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.402811 0.000000 2.876039 1.526776 0.000000 5.177382 1.553070 2.544872 0.000000 5.177345 1.553088 2.544863 2.555746 0.000000 2.450687 2.569192 1.417615 3.636132 3.635955 0.000000 2.451897 2.574310 1.420002 3.160131 3.160285 2.416983 0.000000 1.366087 3.861810 2.450316 4.804527 4.804376 1.414841 2.761144 0.000000 1.367917 3.862221 2.448644 4.466268 4.466360 2.758344 1.412466 2.324292 0.000000 4.854817 1.108975 2.142645 2.164970 2.164974 2.608721 3.455832 4.020010 4.590973 0.000000 5.169624 2.208377 2.837811 1.106038 2.831387 4.116452 2.924712 5.088780 4.219324 3.098431 0.000000 6.240320 2.196113 3.501433 1.105639 2.785055 4.530016 4.187872 5.788896 5.532865 2.499742 1.786958 0.000000 5.100278 2.209610 2.796036 1.105057 3.525998 3.579946 3.460403 4.655509 4.565219 2.521576 1.787076 1.791820 0.000000 5.100233 2.209612 2.796024 3.525985 1.105055 3.579629 3.460672 4.655245 4.565403 2.521539 3.854114 3.798135 4.386768 0.000000 6.240285 2.196115 3.501419 2.785013 1.105635 4.529882 4.187966 5.788777 5.532923 2.499760 3.160481 2.556584 3.798124 1.791833 0.000000 5.169517 2.208378 2.837753 2.831409 1.106037 4.116235 2.924827 5.088567 4.219359 3.098426 2.658125 3.160582 3.854121 1.787077 1.786969 0.000000 3.426267 2.792078 2.187098 3.890585 3.890311 1.096227 3.423858 2.178653 3.853639 2.368375 4.606711 4.604218 3.762235 3.761721 4.604006 4.606425 0.000000 3.423809 2.808805 2.194599 3.059579 3.059885 3.426412 1.095730 3.855575 2.171736 3.862844 2.479276 3.987030 3.561869 3.562357 3.987229 2.479625 4.356837 0.000000 2.089433 4.754713 3.449832 5.718077 5.717864 2.188795 3.857212 1.096452 3.301711 4.721882 6.094166 6.658281 5.471167 5.470783 6.658111 6.093893 2.520945 4.951058 0.000000 2.089943 4.756740 3.448643 5.204283 5.204440 3.854379 2.186087 3.300653 1.096441 5.579883 4.757015 6.257132 5.334230 5.334532 6.257240 4.757131 4.949177 2.510744 4.171424 0.000000 C8H11N 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 0 110.09230000000001 AuxInfo=1/0/N:4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 3.3700749 1.0515209 0.9735801 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= 2926 NPrTT= 14757 LenC2= 2853 LenP2D= 10452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.48D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.527431182169 -365.582753978352 -0.055322796183 -365.683517941227 -0.100763962875 -365.682873509354 0.000644431873 -365.689512755243 -0.006639245889 -365.690241348416 -0.000728593173 -365.690277118630 -0.000035770214 -365.690279141999 -0.000002023369 -365.690301074347 -0.000021932349 -365.690301037252 0.000000037095 -365.690301158752 -0.000000121500 -365.690301181576 -0.000000022824 -365.690301184157 -0.000000002581 -365.690301184431 -0.000000000275 -365.690301184448 -0.000000000016 -365.690301184452 -0.000000000004 -365.690301184 16 3.637543359320e+02 -1.688218547510e+03 5.389221397138e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21053996. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21052492. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.14D-15 1.59D-09 XBig12= 1.82D+02 8.51D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.14D-15 1.59D-09 XBig12= 7.25D+01 1.74D+00. 60 vectors produced by pass 2 Test12= 4.14D-15 1.59D-09 XBig12= 5.67D-01 1.12D-01. 60 vectors produced by pass 3 Test12= 4.14D-15 1.59D-09 XBig12= 4.32D-04 2.61D-03. 31 vectors produced by pass 4 Test12= 4.14D-15 1.59D-09 XBig12= 7.80D-08 4.62D-05. 4 vectors produced by pass 5 Test12= 4.14D-15 1.59D-09 XBig12= 3.05D-12 2.14D-07. 1 vectors produced by pass 6 Test12= 4.14D-15 1.59D-09 XBig12= 4.78D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 276 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.688 0.826 92.022 0.003 -0.007 58.503 199.124 0.279 186.656 0.007 -0.025 84.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.400S 2017-06-10T18:08:15.000+02:00 -13.99440 -9.93393 -9.93366 -9.92991 -9.91964 -9.91365 -9.91327 -9.89244 -9.89243 -0.85987 -0.75917 -0.69638 -0.68930 -0.62190 -0.57898 -0.56806 -0.51903 -0.45682 -0.43611 -0.41926 -0.39313 -0.38543 -0.37926 -0.37715 -0.34929 -0.34024 -0.32509 -0.30794 -0.30495 -0.29258 -0.24556 -0.23805 -0.19834 -0.05720 -0.04816 0.07977 0.08296 0.09770 0.10384 0.10454 0.12872 0.13791 0.14380 0.15068 0.15448 0.16639 0.18000 0.18612 0.18685 0.21034 0.21082 0.21552 0.23066 0.25931 0.26807 0.27999 0.28285 0.30363 0.30825 0.32347 0.32578 0.34141 0.34508 0.35003 0.37063 0.38726 0.40660 0.40873 0.42519 0.43578 0.45434 0.47508 0.48252 0.49996 0.50978 0.57153 0.59298 0.62760 0.63118 0.63529 0.67498 0.68862 0.74891 0.83686 0.86903 0.91136 0.91655 0.94303 0.95632 1.00158 1.04894 1.06375 1.07512 1.09917 1.11769 1.12084 1.16526 1.19856 1.22238 1.25574 1.35088 1.37492 1.48785 22.32829 22.51070 22.53338 22.59211 22.61475 22.66464 22.67800 22.72220 31.51208 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 N C C C C C C C C H H H H H H H H H H H -0.007018 -0.217584 0.539222 -0.686657 -0.686644 -0.387399 -0.339382 -0.326529 -0.346884 0.208883 0.211619 0.216257 0.228883 0.228881 0.216256 0.211628 0.233138 0.229683 0.237659 0.235989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.007018 -0.008701 0.539222 -0.029898 -0.029879 -0.154261 -0.109700 -0.088871 -0.110895 0.00000 1.29240359e+00 -1.89733221e-01 1.12360888e-04 1.11687724e+02 8.25798114e-01 9.20216784e+01 2.63945959e-03 -7.15796314e-03 5.85033231e+01 -14.6166 -9.0062 0.0005 0.0006 0.0006 4.7744 41.9763 124.5794 200.7486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6794 124.5658 200.7481 216.9197 257.7431 296.2089 308.9785 369.9841 449.5243 551.3703 561.0934 661.7739 739.7980 754.5936 828.3979 883.6393 891.4033 919.1689 957.0477 961.6474 962.5138 974.3552 1048.2306 1060.7391 1086.2632 1110.1756 1152.9782 1217.4462 1227.0448 1285.5536 1304.9559 1319.4501 1355.4673 1378.4610 1396.8690 1404.8864 1464.0252 1466.4504 1468.6966 1478.8875 1488.9792 1555.4424 1584.7854 2974.6732 2977.3022 2980.5597 3068.8983 3076.4082 3077.3154 3081.3348 3121.2071 3122.1066 3143.5924 3150.0136 3.0102 3.4967 2.2825 1.0372 1.1789 2.7496 3.9119 2.4736 3.0100 3.0814 2.9456 6.9733 3.7542 3.0583 1.4835 1.2460 2.5360 1.1774 1.4721 6.9072 1.3627 1.4928 1.6781 2.0740 1.5842 2.5590 1.8672 1.4018 1.6794 2.9897 1.3256 2.7616 1.3314 1.1912 1.2094 1.9840 1.8655 1.0488 1.0461 1.0485 1.1003 6.5082 5.5822 1.0348 1.0353 1.0844 1.1002 1.0992 1.1008 1.1000 1.0864 1.0884 1.0958 1.0987 0.0031 0.0320 0.0542 0.0288 0.0461 0.1421 0.2200 0.1995 0.3584 0.5519 0.5464 1.7993 1.2106 1.0260 0.5998 0.5732 1.1873 0.5861 0.7944 3.7634 0.7438 0.8350 1.0864 1.3749 1.1013 1.8582 1.4625 1.2242 1.4898 2.9111 1.3300 2.8326 1.4412 1.3336 1.3903 2.3071 2.3558 1.3289 1.3295 1.3511 1.4373 9.2773 8.2603 5.3950 5.4071 5.6761 6.1050 6.1295 6.1418 6.1533 6.2355 6.2508 6.3802 6.4232 0.0210 0.2995 0.2695 0.0253 0.0377 0.4222 1.7922 0.0068 0.8301 0.9985 26.2322 0.4130 8.7366 2.6396 49.3465 0.0292 5.5556 3.4381 0.0562 3.7975 0.2105 0.1174 16.6816 1.4699 4.2623 0.7980 0.4500 0.3775 5.7078 8.9891 0.4900 1.7509 2.0635 14.9834 7.0202 21.7223 3.3215 6.7801 0.0057 15.4556 17.2152 12.1118 54.8526 30.5743 27.3426 17.8638 1.1325 86.6322 23.1732 40.1067 7.6943 14.0763 58.0897 0.7563 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.07 0.06 0.19 -0.05 -0.06 -0.19 -0.05 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 0.00 0.23 0.08 0.20 -0.20 0.06 0.18 -0.07 0.11 0.33 0.04 -0.11 -0.33 0.04 -0.06 -0.18 -0.07 -0.08 -0.20 -0.20 0.00 0.00 -0.20 0.00 0.00 0.32 0.00 0.00 -0.30 0.00 0.00 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