Gaussian 09 GINC-KIMIK2034 CBGUSER 000294478 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:12,10,9,8,7,5,6,11,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s1s2s5;s7;s1s3s4;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10872.inp" -scrdir="/scratch/" chk=000294478.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 000294478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 R21 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 12 12 12 11 13 11 13 6 13 17 6 8 11 9 8 10 12 14 10 15 16 18 19 20 1.4378 1.3707 1.1958 1.2026 1.409 1.4209 1.0252 1.4096 1.411 1.4589 1.4143 1.3919 1.416 1.4924 1.0945 1.3862 1.0886 1.0928 1.099 1.1001 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 13 6 6 8 4 4 5 8 8 10 5 5 7 6 6 10 7 7 9 1 1 2 7 7 7 18 18 19 1 1 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 17 17 8 11 11 5 9 9 10 12 12 7 14 14 10 15 15 9 16 16 2 5 5 18 19 20 19 20 20 3 4 4 125.4905 122.946 119.5826 117.4715 119.5534 120.7586 119.688 119.0202 120.767 120.2128 119.316 121.1121 119.5719 120.439 118.5832 120.9778 119.2093 120.3856 120.4051 121.2695 119.1395 119.591 112.6911 115.3702 131.9388 112.7958 111.4696 111.4689 106.7213 106.7244 107.3302 120.594 116.4145 122.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 13 13 17 17 6 6 17 17 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 15 15 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 13 13 6 6 6 6 13 13 13 13 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 2 5 3 4 5 9 5 9 1 3 1 3 4 9 4 9 7 14 7 14 1 2 1 2 10 15 10 15 5 14 5 14 9 16 9 16 18 19 20 18 19 20 7 16 7 16 179.9871 -0.0141 -179.9912 0.0095 -0.0055 179.9947 179.9954 -0.0044 0.0009 -179.9985 -180.0 0.0007 -179.9994 0.0004 0.0003 -179.9999 0.0004 -179.9991 -179.9993 0.0012 0.0086 -179.9928 -179.9917 0.0069 179.9995 -0.0011 -0.0003 179.9991 -0.0013 179.9982 -179.9992 0.0003 0.0014 -179.998 179.9993 -0.0001 -0.0115 120.032 -120.0586 179.9906 -59.9659 59.9436 -0.0006 179.9988 180.0 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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= 4278 NPrTT= 22449 LenC2= 3999 LenP2D= 14230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.13D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00867 0.01275 0.01382 0.01493 0.01550 0.01585 0.01672 0.01751 0.01795 0.01854 0.01987 0.02040 0.02080 0.02098 0.02135 0.07202 0.07263 0.14309 0.16000 0.16000 0.16000 0.16004 0.16023 0.16072 0.17176 0.22434 0.23526 0.23656 0.24748 0.25000 0.25013 0.25182 0.28625 0.33608 0.33665 0.33681 0.33799 0.34296 0.34488 0.34716 0.34995 0.36668 0.38764 0.40602 0.41090 0.42694 0.43375 0.43529 0.44508 0.46015 0.46722 0.48992 1.03307 1.06315 RFO step: Lambda=-1.25142103D-05. 1 2 3 0.00099691 0.00000155 0.00000000 0.00000167 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D45 D46 2.76888 2.67322 2.34008 2.34942 2.65229 2.64213 1.93149 2.68705 2.68261 2.78087 2.67858 2.66094 2.69674 2.86744 2.07015 2.65455 2.07117 2.07240 2.08358 2.09004 2.09002 2.18267 2.18728 2.09162 2.00428 2.09356 2.09681 2.09282 2.08205 2.11679 2.08434 2.05446 2.12436 2.10437 2.11718 2.05436 2.11165 2.08732 2.09637 2.09950 2.12951 2.07743 2.07624 2.04001 2.01045 2.23272 1.94507 1.94177 1.94178 1.88132 1.88126 1.86935 2.11407 2.00711 2.16200 3.14094 -0.00024 -3.14135 -0.00005 -0.00061 3.14104 3.14139 -0.00014 0.00049 -3.14140 -3.14149 -0.00019 -3.14141 0.00012 0.00026 -3.14139 -0.00012 3.14152 3.14139 -0.00015 0.00013 -3.14100 -3.14138 0.00068 3.14149 -0.00010 -0.00004 3.14155 0.00003 3.14158 3.14153 -0.00010 0.00005 3.14154 -3.14145 0.00004 -0.00119 2.09903 -2.10132 3.14032 -1.04266 1.04018 -0.00005 -3.14154 3.14155 0.00006 -0.00132 0.00154 -0.00031 -0.00151 0.00074 -0.00004 -0.00008 -0.00012 -0.00002 0.00023 -0.00016 0.00012 -0.00024 -0.00008 -0.00007 0.00013 -0.00006 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00007 -0.00011 0.00018 -0.00013 0.00021 -0.00008 -0.00019 -0.00003 0.00022 0.00013 -0.00007 -0.00006 -0.00006 0.00006 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00002 0.00006 0.00040 0.00020 -0.00059 0.00013 0.00006 0.00006 -0.00012 -0.00012 -0.00004 -0.00020 -0.00015 0.00035 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 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 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00104 0.00220 0.00071 0.00060 -0.00008 -0.00187 0.00016 0.00007 -0.00047 -0.00018 -0.00035 0.00004 -0.00036 0.00020 0.00004 0.00004 -0.00006 -0.00002 -0.00020 -0.00016 -0.00016 -0.00217 0.00038 0.00005 -0.00042 0.00015 -0.00034 0.00019 -0.00040 0.00047 -0.00007 -0.00004 -0.00029 0.00033 -0.00007 -0.00016 0.00023 -0.00008 0.00030 -0.00022 0.00012 0.00019 -0.00031 -0.00057 0.00152 -0.00095 -0.00036 -0.00030 -0.00031 0.00044 0.00044 0.00014 -0.00166 0.00101 0.00066 -0.00007 0.00003 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00008 -0.00003 0.00008 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00001 -0.00021 -0.00009 0.00002 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00338 0.00307 -0.00018 -0.00139 0.00160 0.00024 -0.00018 -0.00032 -0.00001 0.00090 -0.00033 0.00039 -0.00040 -0.00035 -0.00020 0.00029 -0.00006 -0.00005 0.00010 0.00006 0.00006 0.00023 0.00011 -0.00099 0.00088 -0.00058 0.00064 -0.00006 -0.00078 -0.00021 0.00100 0.00060 -0.00029 -0.00031 -0.00025 0.00024 0.00001 -0.00041 0.00049 -0.00008 -0.00037 0.00014 0.00023 0.00166 0.00033 -0.00199 0.00058 0.00038 0.00039 -0.00070 -0.00068 -0.00005 -0.00092 -0.00052 0.00144 0.00106 -0.00103 -0.00027 0.00071 -0.00003 -0.00022 0.00022 0.00003 -0.00014 0.00087 -0.00038 0.00063 -0.00031 -0.00012 -0.00032 -0.00013 0.00013 0.00004 0.00014 0.00004 0.00079 -0.00157 0.00078 -0.00158 0.00023 0.00016 0.00004 -0.00003 -0.00006 0.00004 -0.00004 0.00005 -0.00003 0.00004 -0.00004 0.00002 -0.00038 -0.00062 -0.00017 -0.00036 -0.00060 -0.00016 0.00003 -0.00003 0.00011 0.00005 -0.00442 0.00527 0.00053 -0.00080 0.00152 -0.00163 -0.00002 -0.00025 -0.00048 0.00072 -0.00067 0.00043 -0.00076 -0.00015 -0.00016 0.00033 -0.00012 -0.00007 -0.00011 -0.00009 -0.00010 -0.00193 0.00048 -0.00094 0.00046 -0.00042 0.00030 0.00013 -0.00118 0.00026 0.00093 0.00056 -0.00058 0.00002 -0.00032 0.00008 0.00025 -0.00049 0.00079 -0.00030 -0.00025 0.00033 -0.00008 0.00108 0.00186 -0.00294 0.00022 0.00007 0.00009 -0.00025 -0.00024 0.00009 -0.00258 0.00048 0.00210 0.00099 -0.00099 -0.00025 0.00068 -0.00006 -0.00023 0.00019 0.00002 -0.00012 0.00084 -0.00036 0.00060 -0.00028 -0.00011 -0.00028 -0.00012 0.00012 0.00003 0.00013 0.00004 0.00076 -0.00149 0.00075 -0.00149 0.00021 0.00014 0.00003 -0.00003 -0.00006 0.00004 -0.00004 0.00006 -0.00002 0.00004 -0.00004 0.00002 -0.00048 -0.00060 -0.00038 -0.00046 -0.00058 -0.00036 0.00003 -0.00003 0.00010 0.00004 2.76446 2.67849 2.34060 2.34863 2.65381 2.64050 1.93147 2.68680 2.68213 2.78160 2.67790 2.66137 2.69598 2.86729 2.06999 2.65488 2.07104 2.07233 2.08347 2.08995 2.08993 2.18073 2.18776 2.09068 2.00474 2.09313 2.09711 2.09294 2.08086 2.11705 2.08527 2.05502 2.12378 2.10438 2.11685 2.05443 2.11190 2.08684 2.09715 2.09919 2.12926 2.07776 2.07616 2.04109 2.01231 2.22978 1.94528 1.94185 1.94187 1.88106 1.88102 1.86944 2.11150 2.00760 2.16409 -3.14125 -0.00123 3.14158 0.00063 -0.00067 3.14081 3.14158 -0.00012 0.00038 -3.14056 3.14134 0.00041 3.14149 0.00001 -0.00002 -3.14151 0.00001 3.14155 3.14152 -0.00012 0.00088 3.14070 -3.14063 -0.00081 -3.14149 0.00004 0.00000 3.14152 -0.00003 -3.14157 3.14150 -0.00005 0.00003 3.14158 -3.14149 0.00006 -0.00166 2.09842 -2.10170 3.13986 -1.04324 1.03982 -0.00002 -3.14157 -3.14154 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001540 0.000287 0.004365 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.084480e-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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 12 12 12 11 13 11 13 6 13 17 6 8 11 9 8 10 12 14 10 15 16 18 19 20 1.4652 1.4146 1.2383 1.2433 1.4035 1.3982 1.0221 1.4219 1.4196 1.4716 1.4174 1.4081 1.4271 1.5174 1.0955 1.4047 1.096 1.0967 1.1026 1.106 1.106 -DE/DX = -0.0013|-DE/DX = 0.0015|-DE/DX = -0.0003|-DE/DX = -0.0015|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 11 6 6 13 6 6 8 4 4 5 8 8 10 5 5 7 6 6 10 7 7 9 1 1 2 7 7 7 18 18 19 1 1 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 17 17 8 11 11 5 9 9 10 12 12 7 14 14 10 15 15 9 16 16 2 5 5 18 19 20 19 20 20 3 4 4 125.0575 125.3222 119.8411 114.8367 119.9521 120.1384 119.9095 119.2925 121.2834 119.4241 117.7117 121.7171 120.5713 121.3054 117.7059 120.9887 119.5948 120.113 120.2922 122.0119 119.0282 118.9599 116.8841 115.1903 127.9256 111.4441 111.2555 111.2557 107.7914 107.788 107.1057 121.1275 114.9992 123.8733 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0004 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 13 13 11 11 13 13 17 17 6 6 17 17 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 15 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 11 11 13 13 6 6 6 6 13 13 13 13 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 2 5 3 4 5 9 5 9 1 3 1 3 4 9 4 9 7 14 7 14 1 2 1 2 10 15 10 15 5 14 5 14 9 16 9 16 18 19 20 18 19 20 7 16 7 -180.0375 -0.0137 180.0137 -0.0028 -0.0351 179.9686 179.9882 -0.0081 0.0283 -179.9887 180.006 -0.011 180.0104 0.0068 0.0151 -179.9885 -0.0067 179.9959 179.9886 -0.0088 0.0072 180.0341 -179.9881 0.0388 -180.0058 -0.006 -0.0021 179.9977 0.0018 -180.0008 179.9967 -0.0059 0.003 179.997 -179.992 0.0021 -0.0679 120.2653 -120.397 179.9268 -59.7399 59.5978 -0.0028 -179.9968 -180.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:12,10,9,8,7,5,6,11,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s1s2s5;s7;s1s3s4;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.196330 0.000000 2.236729 4.431316 0.000000 2.372832 4.020375 2.307829 0.000000 2.448149 2.427035 4.068376 2.428831 0.000000 2.797270 3.645287 3.588592 1.409009 1.409580 0.000000 4.880515 4.363128 6.299551 4.220320 2.432677 2.811474 0.000000 3.750889 2.976018 5.479328 3.718584 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-0.00593 -0.12612 0.04956 -0.06841 0.01169 0.01562 0.04439 0.01314 -0.11840 -0.04361 -0.01895 0.01359 0.00708 -0.00053 -0.00854 0.00534 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13238 0.85923 0.95855 0.86013 1.14271 1.07292 1.23192 0.29068 0.19588 0.46215 1.13247 0.85916 0.97855 0.83410 1.30736 1.08824 1.00938 0.42467 0.17489 0.34008 1.13246 0.85921 0.97724 0.81919 1.09240 1.27369 1.04564 0.21211 0.39936 0.36261 1.15911 0.83116 0.82003 0.75313 0.95861 0.98495 1.18368 0.09196 0.22681 0.47709 1.17419 0.81395 0.74778 0.43151 0.92100 0.89763 0.85054 0.00883 -0.18004 0.24975 1.17436 0.81393 0.76447 0.32468 0.84400 0.94360 0.79534 -0.07735 -0.15795 0.18725 1.17436 0.81403 0.75831 0.35595 0.92099 0.91427 0.76769 -0.13109 -0.27768 0.20909 1.17436 0.81390 0.75239 0.59241 0.91447 0.96161 0.74609 0.16593 0.21785 0.21319 1.17429 0.81410 0.74793 0.52518 0.91761 0.93406 0.79805 0.07285 0.15773 0.25014 1.17440 0.81401 0.75712 0.54601 0.93961 0.93319 0.74223 0.12517 0.06306 0.22517 1.17452 0.81381 0.80172 0.21977 0.83138 0.89793 0.76338 0.12201 0.07379 0.15455 1.17415 0.81431 0.72353 0.72886 0.88607 0.93616 0.93145 0.15015 0.25101 0.22266 1.17439 0.81434 0.79602 0.13106 0.88839 0.82381 0.80509 0.08038 0.17275 0.14450 0.51100 0.21080 0.51618 0.24231 0.51599 0.23808 0.48471 0.17363 0.51216 0.25128 0.50959 0.25466 0.50959 0.25468 6.7720 4.4548 0.2226 8.1089 -84.0298 -72.9235 -74.9216 -3.6692 -0.2982 -0.0070 -6.7382 4.3682 2.3700 -3.6692 -0.2982 -0.0070 99.6708 48.7699 2.0979 10.0446 -3.6206 1.8846 -12.9699 -4.3519 3.2423 0.9434 -2465.7391 -793.8935 -81.6125 64.4808 -8.5784 -41.4717 -13.8767 -7.2438 -14.3619 -506.8909 -385.8527 -153.0405 -4.1865 -4.5712 2.4608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,10,9,8,7,5,6,11,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s1s2s5;s7;s1s3s4;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.306780 0.000000 2.316275 4.622873 0.000000 2.372264 4.080126 2.331999 0.000000 2.479495 2.437013 4.152532 2.438164 0.000000 2.810796 3.681199 3.628508 1.403530 1.421925 0.000000 4.943899 4.357756 6.401689 4.264617 2.464801 2.861308 0.000000 3.793719 2.951462 5.571897 3.736311 1.419577 2.460219 1.408109 0.000000 4.228014 4.882118 4.790459 2.458685 2.451799 1.417441 2.476893 2.827036 0.000000 5.085710 5.132766 6.041388 3.731822 2.809785 2.439071 1.427051 2.426545 1.404725 0.000000 1.465230 1.238315 3.678033 2.847905 1.471575 2.507712 3.803567 2.502805 3.801248 4.281340 0.000000 6.323176 5.358067 7.901643 5.781945 3.864227 4.378545 1.517385 2.555739 3.860285 2.557656 5.057541 0.000000 1.414605 3.629235 1.243261 1.398156 2.909305 2.488754 5.186020 4.328638 3.771326 4.927467 2.555219 6.676598 0.000000 4.127093 2.632485 6.171081 4.595366 2.159008 3.436826 2.184323 1.095477 3.921956 3.434837 2.680167 2.792096 4.947096 0.000000 4.859081 5.835964 4.921175 2.707825 3.447909 2.183855 3.466432 3.923007 1.096014 2.174322 4.688206 4.731591 4.105748 5.017970 0.000000 6.150557 6.213270 6.946771 4.615084 3.906440 3.428162 2.181272 3.420121 2.160498 1.096665 5.378002 2.752981 5.891423 4.346413 2.488603 0.000000 3.280936 5.100622 2.522587 1.022098 3.365046 2.107659 4.866083 4.561991 2.668000 4.062170 3.869737 6.362214 2.049397 5.495984 2.483035 4.771736 0.000000 6.415790 5.070755 8.231442 6.276693 4.083489 4.900878 2.177487 2.666285 4.653217 3.476727 5.031206 1.102582 6.988710 2.443349 5.615631 3.823475 6.976535 0.000000 6.952527 6.071063 8.429328 6.264706 4.509808 4.884157 2.177730 3.287863 4.211552 2.878760 5.735851 1.106002 7.226668 3.561255 4.964901 2.810130 6.766540 1.784417 0.000000 6.953301 6.072217 8.429576 6.264527 4.510315 4.884030 2.177725 3.288603 4.210819 2.877817 5.736780 1.105993 7.226984 3.562543 4.963839 2.808444 6.766019 1.784371 1.779340 0.000000 1.6221549 0.5679500 0.4217863 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= 141 141 141 141 141 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 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= 4278 NPrTT= 22449 LenC2= 3992 LenP2D= 14162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.44D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.507325542762 -626.208725711190 0.298599831571 -626.728895500291 -0.520169789101 -626.811711078918 -0.082815578627 -626.822992523652 -0.011281444734 -626.834167778509 -0.011175254856 -626.834731495023 -0.000563716514 -626.834762323505 -0.000030828483 -626.834769188843 -0.000006865337 -626.834760628032 0.000008560811 -626.834760360117 0.000000267915 -626.834760759221 -0.000000399104 -626.834760779880 -0.000000020659 -626.834760801076 -0.000000021196 -626.834760802028 -0.000000000952 -626.834760802038 -0.000000000010 -626.834760802039 0.000000000000 -626.834760802 17 6.246523978125e+02 -2.963738061625e+03 9.625345011590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66430693e+00 1.75265960e+00 8.75694440e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.002296211 -0.003702937 -0.000160178 0.017266516 -0.073078573 -0.002680774 -0.061766123 0.024902456 0.000499630 0.003501965 -0.010675441 -0.000372160 0.003644135 -0.004859023 -0.000157181 -0.011093779 0.011150314 0.000348161 0.006451079 -0.000648084 0.000008402 -0.003778939 -0.006050834 -0.000264297 -0.008976371 0.002800832 0.000043160 0.007007081 0.000796447 0.000080205 -0.008024535 0.048122248 0.001785825 0.012199090 -0.005644932 -0.000120912 0.045555226 0.014678925 0.000899077 -0.000375334 -0.000353865 -0.000012512 -0.001790521 0.004547246 0.000159692 0.001866561 0.001341300 0.000071315 -0.002998537 -0.004794751 -0.000207562 -0.001591211 -0.002837518 -0.000112171 0.002619289 0.002257370 -0.002521985 0.002580620 0.002048820 0.002714265 0.073078573 0.016179422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -626.845521442221 -626.845603487076 -0.000082044856 -626.845565384254 0.000038102823 -626.845629321563 -0.000063937309 -626.845634334448 -0.000005012886 -626.845634446402 -0.000000111954 -626.845634479896 -0.000000033493 -626.845634481683 -0.000000001787 -626.845634481886 -0.000000000203 -626.845634481981 -0.000000000095 -626.845634481984 -0.000000000003 -626.845634482 11 6.239881393839e+02 -2.945804376275e+03 9.539693601152e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.830310 -18.783097 -18.772070 -14.082430 -10.077938 -10.055105 -10.000416 -9.957277 -9.947366 -9.947277 -9.945584 -9.940646 -9.914396 -1.043834 -0.994526 -0.949017 -0.908749 -0.815300 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13245 0.85920 0.95960 0.87920 1.12941 1.05460 1.22690 0.30281 0.21323 0.46780 1.13256 0.85910 0.98184 0.85575 1.29785 1.05951 1.01078 0.43449 0.19307 0.35551 1.13255 0.85913 0.98110 0.84237 1.06871 1.25446 1.05110 0.22998 0.40645 0.37703 1.15909 0.83117 0.82241 0.73818 0.96542 0.99478 1.17932 0.07521 0.22279 0.46809 1.17424 0.81396 0.74845 0.44550 0.91554 0.89110 0.84181 -0.00462 -0.17432 0.25048 1.17436 0.81395 0.76386 0.32699 0.83960 0.94260 0.79795 -0.07645 -0.16233 0.18885 1.17441 0.81405 0.75735 0.38571 0.91094 0.90654 0.75995 -0.12439 -0.26011 0.21191 1.17439 0.81392 0.75305 0.59870 0.90700 0.96096 0.74044 0.15206 0.21240 0.21461 1.17432 0.81412 0.74731 0.53657 0.91006 0.92940 0.79573 0.07427 0.15210 0.25300 1.17443 0.81403 0.75692 0.55800 0.93141 0.92879 0.73832 0.12301 0.06010 0.22936 1.17462 0.81385 0.79946 0.26753 0.81370 0.88490 0.74625 0.12624 0.06150 0.16420 1.17418 0.81433 0.72285 0.73557 0.87389 0.93299 0.92892 0.15034 0.24716 0.22195 1.17448 0.81436 0.79612 0.15657 0.87826 0.80477 0.79362 0.07130 0.17231 0.15212 0.50992 0.21190 0.51288 0.24967 0.51427 0.24366 0.48624 0.16854 0.51030 0.25381 0.50699 0.25739 0.50700 0.25743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.225206 -0.180445 -0.202887 -0.456462 0.097851 0.390616 0.463642 -0.527541 -0.386855 -0.314367 0.147752 -0.802191 0.186100 0.278181 0.237450 0.242072 0.345217 0.235888 0.235619 0.235567 0.00000 2.74234633e+00 1.82120211e+00 9.09143199e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9703 4.6290 0.2311 8.3706 -84.2990 -73.5744 -75.3697 -3.5784 -0.2977 -0.0145 -6.5513 4.1733 2.3780 -3.5784 -0.2977 -0.0145 108.5322 50.1080 2.1613 11.0982 -5.2885 1.8898 -12.2668 -4.1506 3.3047 0.9406 -2522.4807 -821.2806 -82.5770 83.6026 -8.2075 -28.9351 -14.3960 -7.0924 -14.7424 -521.2604 -395.5713 -157.1070 -4.2553 -4.4616 6.0866 0 -626.8456345 5.518E-9 6.308E-4 -4.8707638,3.102745,1.7680188,-2.6604766,-0.2213478,-0.0107485 C01 [X(C9H7N1O3)] 2.7423463 1.8212021 0.0909143 @ 0.001515822 -0.001983520 -0.000086951 0.000410061 0.000333263 -0.000007854 0.001336480 -0.000740134 -0.000029765 -0.000863871 0.000108907 -0.000012020 0.000017069 0.000102900 -0.000013762 0.001240966 -0.000252435 -0.000000338 -0.000040547 0.000360803 0.000015394 -0.000075499 -0.000237609 -0.000018219 -0.000400493 0.000085653 0.000001731 0.000304109 -0.000202047 -0.000001539 -0.001931161 0.000117345 0.000050588 -0.000279099 0.000146783 0.000005526 -0.001641475 0.002352458 0.000106806 0.000021570 0.000070525 0.000003321 0.000047537 -0.000047392 -0.000002322 -0.000018171 -0.000034411 -0.000002483 0.000158656 -0.000048843 -0.000000682 0.000124855 0.000017561 0.000003406 0.000035329 -0.000078357 0.000005960 0.000037862 -0.000071450 -0.000016797 170.10119999999995 AuxInfo=1/0/N:12,10,9,8,7,5,6,11,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s1s2s5;s7;s1s3s4;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000294478 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:12,10,9,8,7,5,6,11,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s1s2s5;s7;s1s3s4;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11228.inp" -scrdir="/scratch/" chk=000294478-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 000294478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.002354 0.000635 0.008097 0.002368 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.659804e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.0012528405 144 340 144 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 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 0 170.10119999999995 AuxInfo=1/0/N:12,10,9,8,7,5,6,11,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s1s2s5;s7;s1s3s4;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.306780 0.000000 2.316275 4.622873 0.000000 2.372265 4.080126 2.331999 0.000000 2.479496 2.437013 4.152531 2.438164 0.000000 2.810796 3.681198 3.628508 1.403530 1.421924 0.000000 4.943899 4.357755 6.401689 4.264617 2.464801 2.861307 0.000000 3.793719 2.951461 5.571897 3.736311 1.419577 2.460218 1.408109 0.000000 4.228014 4.882118 4.790459 2.458685 2.451798 1.417441 2.476893 2.827036 0.000000 5.085710 5.132766 6.041388 3.731822 2.809784 2.439070 1.427051 2.426544 1.404725 0.000000 1.465230 1.238315 3.678032 2.847905 1.471575 2.507712 3.803567 2.502804 3.801248 4.281340 0.000000 6.323177 5.358067 7.901643 5.781945 3.864227 4.378544 1.517385 2.555739 3.860285 2.557656 5.057541 0.000000 1.414606 3.629235 1.243260 1.398157 2.909305 2.488755 5.186020 4.328638 3.771326 4.927467 2.555219 6.676598 0.000000 4.127093 2.632484 6.171081 4.595366 2.159008 3.436825 2.184323 1.095478 3.921956 3.434837 2.680166 2.792097 4.947096 0.000000 4.859082 5.835964 4.921176 2.707825 3.447908 2.183856 3.466431 3.923007 1.096014 2.174321 4.688206 4.731591 4.105748 5.017970 0.000000 6.150557 6.213270 6.946771 4.615084 3.906440 3.428162 2.181272 3.420120 2.160499 1.096666 5.378002 2.752981 5.891423 4.346413 2.488603 0.000000 3.280937 5.100622 2.522587 1.022098 3.365046 2.107660 4.866083 4.561991 2.668000 4.062170 3.869736 6.362214 2.049397 5.495983 2.483035 4.771736 0.000000 6.415790 5.070755 8.231442 6.276694 4.083490 4.900878 2.177487 2.666285 4.653218 3.476727 5.031207 1.102582 6.988710 2.443349 5.615631 3.823475 6.976536 0.000000 6.952527 6.071063 8.429328 6.264705 4.509808 4.884156 2.177730 3.287863 4.211552 2.878760 5.735851 1.106002 7.226669 3.561255 4.964900 2.810130 6.766540 1.784417 0.000000 6.953301 6.072217 8.429576 6.264527 4.510315 4.884029 2.177726 3.288603 4.210818 2.877817 5.736780 1.105993 7.226984 3.562544 4.963838 2.808444 6.766019 1.784371 1.779340 0.000000 C9H7NO3 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 0 170.10119999999995 AuxInfo=1/0/N:12,10,9,8,7,5,6,11,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;;s5s7;s6;s7s9;s1s2s5;s7;s1s3s4;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.6221551 0.5679500 0.4217863 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= 4278 NPrTT= 22449 LenC2= 3992 LenP2D= 14162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.44D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.518039262332 -626.096123676753 0.421915585579 -626.597576924798 -0.501453248045 -626.831830490102 -0.234253565303 -626.835176609774 -0.003346119672 -626.845056516449 -0.009879906675 -626.845545296541 -0.000488780093 -626.845632538051 -0.000087241509 -626.845652701363 -0.000020163312 -626.845655035354 -0.000002333991 -626.845645961359 0.000009073995 -626.845645650122 0.000000311237 -626.845646141336 -0.000000491214 -626.845646157134 -0.000000015798 -626.845646166714 -0.000000009580 -626.845646167828 -0.000000001114 -626.845646167878 -0.000000000050 -626.845646167889 -0.000000000011 -626.845646167899 -0.000000000010 -626.845646168 19 6.239880290367e+02 -2.945804185682e+03 9.539692576369e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 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= 7.16D-15 1.59D-09 XBig12= 3.99D+02 1.43D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.08D+02 1.71D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 9.11D-01 1.43D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 7.86D-04 3.30D-03. 49 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.72D-07 5.92D-05. 12 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 2.02D-11 7.63D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 4.23D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 303 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.799 2.640 124.865 0.003 0.000 49.294 333.647 9.450 294.510 0.007 -0.007 73.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT707.300S 2018-04-17T13:43:19.000+02:00 -18.83031 -18.78310 -18.77207 -14.08243 -10.07794 -10.05511 -10.00042 -9.95728 -9.94737 -9.94728 -9.94559 -9.94065 -9.91440 -1.04384 -0.99453 -0.94902 -0.90875 -0.81530 -0.74110 -0.72751 -0.66090 -0.63423 -0.62084 -0.58704 -0.55219 -0.52798 -0.48953 -0.45133 -0.44728 -0.43543 -0.42087 -0.40451 -0.39870 -0.38696 -0.38683 -0.36841 -0.36797 -0.35826 -0.34011 -0.32635 -0.30201 -0.28223 -0.26901 -0.26541 -0.24377 -0.22683 -0.11169 -0.07235 -0.04152 -0.00865 0.02516 0.04890 0.06850 0.08177 0.08702 0.10711 0.11866 0.12503 0.14068 0.14428 0.14723 0.15988 0.17596 0.18042 0.20561 0.21053 0.22273 0.23052 0.23801 0.25169 0.25806 0.26982 0.27038 0.30010 0.30188 0.30567 0.31264 0.31756 0.34115 0.34818 0.35250 0.35744 0.37883 0.38828 0.39075 0.39887 0.40358 0.44272 0.45273 0.46529 0.47168 0.48530 0.49182 0.52595 0.55071 0.57136 0.59653 0.60880 0.62908 0.65841 0.66666 0.68309 0.71631 0.73141 0.77518 0.77947 0.79424 0.82914 0.83303 0.85740 0.86115 0.88304 0.91301 0.92671 0.94908 0.96986 1.00220 1.02765 1.04729 1.08792 1.09827 1.12935 1.14127 1.17730 1.25035 1.29279 1.37817 1.41197 1.57337 1.63548 1.71889 22.23227 22.35428 22.46116 22.52939 22.55521 22.60848 22.64795 22.66997 22.75092 31.44921 41.46152 41.50884 41.53470 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 O O O N C C C C C C C C C H H H H H H H -0.225200 -0.180448 -0.202886 -0.456407 0.097894 0.390543 0.463590 -0.527493 -0.386884 -0.314382 0.147741 -0.802152 0.186084 0.278187 0.237461 0.242081 0.345209 0.235882 0.235613 0.235564 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 O O N C C C C C C C C C -0.225200 -0.180448 -0.202886 -0.111198 0.097894 0.390543 0.463590 -0.249305 -0.149422 -0.072301 0.147741 -0.095093 0.186084 0.00000 2.68767452e+00 -1.90306950e+00 1.15422323e-05 1.72798864e+02 2.63954683e+00 1.24864619e+02 2.82099684e-03 4.03304953e-05 4.92937075e+01 -0.0007 0.0003 0.0008 1.4676 2.8661 9.3818 59.2999 72.1710 134.1124 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 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