Gaussian 09 GINC-KIMIK2065 CBGUSER 000011357 EM64L-G09RevD.01 17-Apr-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:6,3,8,9,5,7,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23138.inp" -scrdir="/scratch/" chk=000011357.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011357 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 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 4 19 20 3 4 5 6 10 11 7 8 12 13 14 15 9 16 9 17 18 1.4121 1.0095 1.012 1.4942 1.3949 1.395 1.524 1.0984 1.0955 1.395 1.3949 1.0868 1.095 1.0946 1.0953 1.3948 1.0871 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 19 3 3 4 2 2 2 6 6 10 1 1 2 2 2 8 3 3 3 13 13 14 4 4 9 5 5 9 7 7 8 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 19 20 20 4 5 5 6 10 11 10 11 11 2 7 7 8 12 12 13 14 15 14 15 15 9 16 16 9 17 17 8 18 18 121.5991 119.202 118.7782 121.1457 118.8587 119.9956 112.6194 109.0842 111.8331 108.331 110.457 104.1008 120.7941 119.2126 119.9934 119.9984 120.849 119.1524 111.3099 110.1899 111.266 108.0491 107.8639 108.0329 120.01 120.765 119.2249 120.0095 120.0035 119.987 119.9931 120.0103 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 10 10 10 11 11 11 1 1 2 2 2 2 12 12 4 4 16 16 5 5 17 17 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 7 2 7 6 10 11 6 10 11 1 7 1 7 8 12 8 12 13 14 15 13 14 15 13 14 15 9 16 9 16 9 17 9 17 8 18 8 18 7 18 7 18 -6.9645 173.0368 -179.4271 0.5741 89.999 -149.6908 -35.0878 -89.9958 30.3145 144.9175 0.0027 -179.9986 179.9973 -0.0039 179.999 0.1418 0.0042 -179.853 -61.3947 178.7516 58.9466 177.8626 58.0088 -61.7962 64.4394 -55.4143 -175.2193 -179.9968 -0.0042 0.0044 179.997 -0.0049 -179.9602 179.8547 -0.1006 -0.0051 179.9831 -179.9979 -0.0096 0.0054 -179.9829 179.9607 -0.0276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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= 2863 LenP2D= 10520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.65D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00481 0.00896 0.01536 0.01666 0.02114 0.02155 0.02155 0.02157 0.02161 0.02169 0.02217 0.02677 0.04412 0.05502 0.05673 0.05732 0.09633 0.13031 0.15495 0.15997 0.16000 0.16000 0.16000 0.16018 0.16106 0.16235 0.16783 0.21925 0.22278 0.22681 0.24501 0.24939 0.25556 0.30441 0.33895 0.33952 0.34213 0.34251 0.34330 0.34658 0.35156 0.35263 0.35325 0.35535 0.41968 0.42340 0.44164 0.45677 0.46114 0.46197 0.46473 0.46663 0.50434 RFO step: Lambda=-3.58221491D-07. 1 2 3 0.00191302 0.00000522 0.00000000 0.00001804 0.00001737 0.00001737 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 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 2.64733 1.91651 1.91883 2.87811 2.70999 2.67225 2.93854 2.08995 2.09929 2.69157 2.67238 2.07455 2.08887 2.08998 2.08691 2.66284 2.07453 2.67197 2.06910 2.07157 2.11897 2.09868 2.06382 2.11182 2.10482 2.06631 1.97532 1.90460 1.93209 1.89429 1.90973 1.84271 2.10993 2.08803 2.08522 2.13309 2.06520 2.08489 1.94960 1.93937 1.92405 1.88868 1.87123 1.88846 2.10783 2.08236 2.09299 2.07468 2.10271 2.10578 2.09922 2.08537 2.09860 0.01930 -3.11790 3.09699 -0.04021 1.34762 -2.82439 -0.80364 -1.77061 0.34056 2.36132 0.03047 -3.11551 -3.13399 0.00322 3.11383 -0.02933 -0.00500 3.13503 -0.99580 -3.10685 1.08277 -3.11279 1.05934 -1.03422 1.16775 -0.94330 -3.03687 3.13757 -0.00366 0.00030 -3.14092 0.00312 3.13975 -3.13690 -0.00026 -0.00224 3.14076 3.13898 -0.00121 0.00058 3.14076 -3.13604 0.00413 -0.00002 0.00005 0.00004 -0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00008 0.00003 -0.00009 0.00005 0.00003 0.00003 0.00003 -0.00007 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00004 -0.00004 0.00000 -0.00012 0.00000 0.00004 0.00010 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00004 -0.00006 0.00002 -0.00013 0.00001 0.00004 0.00005 0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00005 0.00003 -0.00003 -0.00005 -0.00002 0.00002 0.00004 0.00000 0.00004 0.00006 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00004 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00032 0.00001 0.00001 -0.00002 -0.00022 0.00012 -0.00024 0.00012 0.00005 -0.00005 0.00012 -0.00005 0.00000 0.00011 0.00006 0.00020 -0.00002 0.00003 0.00008 0.00000 -0.00035 -0.00049 0.00012 0.00014 -0.00021 0.00006 -0.00020 0.00024 0.00007 0.00068 -0.00032 -0.00046 -0.00014 -0.00009 0.00023 -0.00024 0.00040 -0.00016 -0.00051 0.00013 0.00038 -0.00006 0.00018 -0.00012 -0.00020 0.00040 -0.00020 0.00017 -0.00006 -0.00011 -0.00003 0.00011 -0.00008 0.00395 0.00377 -0.00249 -0.00267 0.00070 0.00159 0.00121 0.00146 0.00236 0.00198 -0.00063 -0.00045 -0.00138 -0.00120 -0.00017 -0.00010 0.00057 0.00064 -0.00069 -0.00035 -0.00053 -0.00133 -0.00100 -0.00118 -0.00098 -0.00065 -0.00083 0.00114 0.00071 0.00096 0.00053 0.00033 -0.00032 0.00026 -0.00039 -0.00004 -0.00016 0.00039 0.00027 -0.00060 -0.00048 0.00005 0.00017 -0.00004 0.00012 0.00007 0.00007 0.00018 -0.00009 0.00004 -0.00018 0.00019 0.00005 -0.00019 0.00010 0.00002 -0.00002 0.00000 -0.00021 0.00002 -0.00003 -0.00006 0.00004 -0.00023 0.00008 -0.00023 0.00018 -0.00011 -0.00008 -0.00036 -0.00023 0.00010 0.00025 -0.00004 0.00032 0.00021 0.00002 -0.00022 0.00027 -0.00044 0.00017 -0.00043 0.00010 -0.00002 0.00028 0.00003 0.00006 0.00016 -0.00035 0.00019 -0.00020 0.00006 0.00014 0.00006 -0.00012 0.00006 0.00517 0.00344 -0.00202 -0.00375 0.00117 0.00109 0.00140 0.00139 0.00131 0.00162 -0.00101 0.00072 -0.00122 0.00050 -0.00025 -0.00075 -0.00004 -0.00054 -0.00042 -0.00054 -0.00067 -0.00006 -0.00019 -0.00032 -0.00057 -0.00069 -0.00082 0.00140 0.00153 -0.00030 -0.00018 -0.00062 0.00029 -0.00012 0.00080 -0.00037 0.00033 -0.00050 0.00020 0.00083 0.00012 -0.00009 -0.00080 0.00028 0.00013 0.00009 0.00004 -0.00004 0.00003 -0.00020 -0.00006 0.00024 0.00000 -0.00007 0.00005 0.00002 0.00009 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00048 -0.00032 -0.00001 0.00031 -0.00032 -0.00001 -0.00056 0.00000 0.00017 0.00093 -0.00035 -0.00014 0.00007 -0.00007 0.00001 0.00003 -0.00004 0.00001 -0.00094 0.00023 0.00036 0.00022 0.00021 -0.00006 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00913 0.00722 -0.00451 -0.00642 0.00187 0.00269 0.00262 0.00286 0.00367 0.00360 -0.00164 0.00027 -0.00261 -0.00070 -0.00042 -0.00085 0.00053 0.00010 -0.00111 -0.00089 -0.00121 -0.00140 -0.00119 -0.00150 -0.00155 -0.00134 -0.00165 0.00254 0.00224 0.00066 0.00035 -0.00029 -0.00003 0.00014 0.00041 -0.00042 0.00017 -0.00011 0.00047 0.00023 -0.00036 -0.00004 -0.00063 2.64762 1.91663 1.91892 2.87815 2.70995 2.67228 2.93833 2.08989 2.09953 2.69157 2.67231 2.07461 2.08889 2.09007 2.08696 2.66283 2.07453 2.67198 2.06912 2.07161 2.11849 2.09837 2.06381 2.11213 2.10450 2.06630 1.97476 1.90460 1.93226 1.89521 1.90938 1.84257 2.10999 2.08796 2.08523 2.13312 2.06516 2.08490 1.94866 1.93961 1.92441 1.88889 1.87144 1.88840 2.10780 2.08241 2.09297 2.07465 2.10271 2.10581 2.09925 2.08535 2.09858 0.02843 -3.11069 3.09249 -0.04663 1.34950 -2.82171 -0.80102 -1.76775 0.34423 2.36492 0.02883 -3.11524 -3.13659 0.00253 3.11341 -0.03018 -0.00447 3.13513 -0.99690 -3.10774 1.08156 -3.11419 1.05816 -1.03572 1.16620 -0.94464 -3.03852 3.14011 -0.00142 0.00096 -3.14057 0.00282 3.13972 -3.13676 0.00014 -0.00266 3.14092 3.13886 -0.00074 0.00081 3.14039 -3.13608 0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000035 0.008196 0.001913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.755898e-07 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 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 4 19 20 3 4 5 6 10 11 7 8 12 13 14 15 9 16 9 17 18 1.4009 1.0142 1.0154 1.523 1.4341 1.4141 1.555 1.106 1.1109 1.4243 1.4142 1.0978 1.1054 1.106 1.1043 1.4091 1.0978 1.4139 1.0949 1.0962 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 4 4 19 3 3 4 2 2 2 6 6 10 1 1 2 2 2 8 3 3 3 13 13 14 4 4 9 5 5 9 7 7 8 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 19 20 20 4 5 5 6 10 11 10 11 11 2 7 7 8 12 12 13 14 15 14 15 15 9 16 16 9 17 17 8 18 18 121.4082 120.2457 118.2482 120.9983 120.5976 118.391 113.1774 109.1257 110.7005 108.5346 109.4194 105.5795 120.8899 119.6354 119.4743 122.2173 118.3272 119.4554 111.7039 111.118 110.2399 108.2133 107.2134 108.2008 120.77 119.3106 119.9194 118.8704 120.4764 120.6526 120.2764 119.4828 120.2408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 19 19 20 20 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 10 10 10 11 11 11 1 1 2 2 2 2 12 12 4 4 16 16 5 5 17 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 2 7 2 7 6 10 11 6 10 11 1 7 1 7 8 12 8 12 13 14 15 13 14 15 13 14 15 9 16 9 16 9 17 9 17 8 18 8 18 7 18 7 1.1059 -178.6426 177.4447 -2.3039 77.213 -161.8259 -46.0453 -101.4483 19.5128 135.2934 1.7456 -178.5054 -179.5642 0.1847 178.4093 -1.6803 -0.2863 179.6241 -57.0551 -178.0093 62.0382 -178.3499 60.6958 -59.2567 66.9071 -54.0472 -173.9996 179.7693 -0.2095 0.0172 -179.9616 0.1785 179.8943 -179.7309 -0.0152 -0.1285 179.9521 179.8501 -0.0693 0.0332 179.952 -179.682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:6,3,8,9,5,7,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.440658 0.000000 2.891438 1.494181 0.000000 1.412108 1.394941 2.516843 0.000000 3.713164 1.394952 2.488063 2.416065 0.000000 3.535763 2.511307 1.523976 3.354742 3.324687 0.000000 2.421345 2.416083 3.793946 1.395005 2.789687 4.576979 0.000000 4.201779 2.416090 3.774889 2.789762 1.394930 4.554966 2.415758 0.000000 3.700493 2.789953 4.283940 2.416175 2.416059 5.069094 1.394813 1.394761 0.000000 3.880017 2.124232 1.098429 3.357429 2.600813 2.140561 4.503710 3.971851 4.747172 0.000000 2.600753 2.156426 1.095485 2.711666 3.345145 2.165543 4.073801 4.520170 4.809954 1.730016 0.000000 4.600656 2.163787 2.699680 3.406654 1.086848 3.391462 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0.25159 0.05274 0.03206 -0.16609 0.48779 -0.70317 -0.16660 0.00171 -0.36232 0.70760 0.02685 -0.03145 0.39991 -0.12937 0.64746 -0.12956 0.29003 0.07942 -0.21538 -0.32944 0.06691 -0.28482 0.24506 -0.03052 0.18166 -0.01764 -0.20910 -0.52995 -0.26828 0.09076 0.02626 -0.22529 -0.48984 0.25127 0.01608 -0.40328 0.12811 0.28492 0.17978 -0.07706 -0.71242 0.92657 2.10581 1.13399 -0.01663 0.14113 0.56313 1.15920 -0.53112 0.00020 -0.07647 0.12901 0.48711 0.04682 0.14155 0.43650 -0.27168 0.11450 0.19488 -0.30122 -0.83554 0.35484 -0.03416 -0.04105 -0.01424 -0.01240 -0.05015 -0.02102 -0.00667 0.00674 -0.03033 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 1.15902 0.83142 0.80845 0.76103 0.97440 0.95366 1.22814 0.21138 0.20035 0.58016 1.17426 0.81398 0.75217 0.32792 0.90576 0.91607 0.81608 -0.13439 -0.16867 0.19736 1.17420 0.81421 0.72202 0.66619 0.88127 0.93384 0.88898 0.10154 0.25007 0.13182 1.17438 0.81392 0.76556 0.33102 0.91560 0.86791 0.80201 -0.08010 -0.05163 0.17681 1.17436 0.81403 0.75317 0.52529 0.92666 0.93268 0.77341 0.08852 0.16477 0.25477 1.17423 0.81435 0.72826 0.66448 0.90793 0.92734 0.88487 0.19273 0.24419 0.14414 1.17428 0.81410 0.74580 0.51733 0.90855 0.93372 0.81574 0.07379 0.17226 0.26576 1.17433 0.81417 0.75011 0.49864 0.91941 0.92794 0.79266 0.04582 0.09895 0.24899 1.17438 0.81413 0.75551 0.50774 0.93608 0.91980 0.76782 0.14668 -0.03427 0.24031 0.51801 0.25607 0.52087 0.28066 0.52158 0.24339 0.51542 0.26688 0.51615 0.26723 0.51418 0.25366 0.52016 0.26211 0.52135 0.25410 0.52135 0.25414 0.49930 0.19240 0.49889 0.20324 1.3417 -1.3915 -0.1202 1.9367 -49.5498 -45.4261 -59.4348 -0.7257 1.8067 1.1943 1.9204 6.0442 -7.9646 -0.7257 1.8067 1.1943 -19.7889 -18.5823 2.9589 -4.5924 -4.4432 0.1570 -1.4568 1.2881 -0.5848 -0.4766 -950.1468 -431.8226 -131.2645 -17.5333 23.0399 -12.8161 9.2711 2.6092 0.1874 -235.2021 -199.8282 -120.8514 0.5194 4.5110 1.4610 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:6,3,8,9,5,7,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.466149 0.000000 2.939722 1.523028 0.000000 1.400909 1.434067 2.574076 0.000000 3.737408 1.414094 2.551816 2.446363 0.000000 3.400506 2.569417 1.555007 3.321798 3.516506 0.000000 2.442241 2.468857 3.873047 1.424319 2.807267 4.591840 0.000000 4.251359 2.476246 3.866341 2.850661 1.414164 4.739431 2.448242 0.000000 3.735103 2.851070 4.373756 2.463301 2.435159 5.171494 1.409114 1.413948 0.000000 3.986957 2.155575 1.105953 3.453804 2.638685 2.175896 4.613164 4.045693 4.846588 0.000000 2.742996 2.179412 1.110895 2.804077 3.362326 2.191078 4.178292 4.578198 4.893808 1.765549 0.000000 4.622911 2.162890 2.732261 3.436819 1.097807 3.638541 3.905064 2.175290 3.430208 2.373661 3.627825 0.000000 2.857069 2.832167 2.216129 3.089074 3.952433 1.105381 4.317097 4.977114 5.116330 3.109352 2.598443 4.327586 0.000000 4.175237 3.525513 2.209176 4.292901 4.455315 1.105969 5.624016 5.750977 6.235106 2.533401 2.507659 4.418208 1.791436 0.000000 4.108910 2.847323 2.196771 3.741810 3.394577 1.104344 4.806545 4.546576 5.138894 2.509997 3.106454 3.359802 1.778747 1.790455 0.000000 2.667203 3.461202 4.753859 2.182830 3.905057 5.364513 1.097793 3.441883 2.175752 5.582016 4.913032 5.002850 4.909287 6.365242 5.649757 0.000000 5.346265 3.463594 4.735300 3.945552 2.183883 5.579891 3.443394 1.094919 2.185565 4.725923 5.501090 2.509360 5.909398 6.554877 5.246064 4.349980 0.000000 4.610162 3.947264 5.469944 3.451382 3.434035 6.229639 2.169751 2.182256 1.096228 5.923012 5.970329 4.343072 6.120197 7.305100 6.146471 2.496196 2.524278 0.000000 1.014171 2.690619 2.591957 2.114686 4.089671 2.913366 3.370596 4.868048 4.569972 3.650383 2.157872 4.805331 2.392094 3.480638 3.815846 3.679608 5.948811 5.514270 0.000000 1.015400 3.384662 3.954667 2.103953 4.547375 4.333003 2.641764 4.832065 4.044409 4.996860 3.692760 5.505347 3.653726 5.076681 5.016915 2.429149 5.911951 4.743542 1.741943 0.000000 2.5932871 1.3835136 0.9741190 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 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 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= 2861 LenP2D= 10476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.10D-04 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 -365.489629002377 -365.563415754869 -0.073786752492 -365.696039312763 -0.132623557894 -365.694640303027 0.001399009736 -365.699789373412 -0.005149070385 -365.700012727237 -0.000223353825 -365.700017202726 -0.000004475489 -365.700017782149 -0.000000579423 -365.700023422821 -0.000005640672 -365.700023526457 -0.000000103636 -365.700023551261 -0.000000024804 -365.700023612731 -0.000000061470 -365.700023615750 -0.000000003020 -365.700023615773 -0.000000000023 -365.700023615774 -0.000000000001 -365.700023615774 0.000000000000 -365.700023616 16 3.642334695730e+02 -1.706974764374e+03 5.483708345100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21055270. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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. 5.27861545e-01 -5.47460154e-01 -4.72790063e-02 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 -0.006515398 0.005844353 -0.000794378 0.014158510 0.014306733 0.008267110 0.004953350 0.006410031 0.008202638 0.014061758 -0.030741900 -0.001619981 -0.005237815 0.002363697 -0.001257082 0.007154607 -0.001549390 -0.004195166 -0.016341193 -0.005045058 -0.003108393 -0.009633194 0.015298008 -0.001523274 -0.007903798 -0.003500910 -0.001240558 0.000433374 0.005159912 0.002634858 0.003138805 -0.007646589 0.003351441 0.005048710 0.004672893 0.001976564 -0.000568404 -0.004770133 -0.005477139 0.008147079 0.000984381 -0.000360489 -0.002346434 0.004171686 -0.002966531 -0.001402259 -0.006897366 -0.000822611 -0.004049227 0.005369872 -0.000193085 -0.006585019 -0.001063908 -0.001159013 0.003623200 -0.000301148 0.000568753 -0.000136651 -0.003065164 -0.000283663 0.030741900 0.007215229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.706105322929 -365.706209788378 -0.000104465449 -365.706210048762 -0.000000260384 -365.706210358366 -0.000000309605 -365.706227764988 -0.000017406622 -365.706227899141 -0.000000134153 -365.706227886679 0.000000012462 -365.706227909819 -0.000000023140 -365.706227912104 -0.000000002285 -365.706227912125 -0.000000000021 -365.706227912132 -0.000000000007 -365.706227912 11 3.637025233722e+02 -1.695101614099e+03 5.427538148662e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21054203. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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 -13.999976 -9.938745 -9.898260 -9.895954 -9.890944 -9.889032 -9.888102 -9.883530 -9.881885 -0.832531 -0.749276 -0.702983 -0.650225 -0.639624 -0.564396 -0.540416 -0.516282 -0.464353 -0.459645 -0.416010 -0.392399 -0.380477 -0.366122 -0.364374 -0.345373 -0.324073 -0.312244 -0.304607 -0.288211 -0.280110 -0.259287 -0.205377 -0.161966 -0.020707 -0.005676 0.055059 0.095080 0.107518 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1.255921 1.163630 1.210439 1.282882 1.356783 1.189696 1.146036 1.115131 1.116143 0.960877 1.153713 1.378846 1.227071 1.233775 1.593311 1.027805 0.894148 1.241540 1.287635 1.254154 1.336598 1.261746 1.262655 1.386985 1.452278 1.874413 1.840236 1.794178 2.119828 2.250444 1.836121 1.729016 1.857358 2.211847 1.982658 2.354240 1.692200 1.986160 1.967967 1.909381 1.782857 2.072301 2.363691 2.984142 1.809401 2.647752 2.681468 2.380893 2.782147 3.095063 3.018397 2.984183 2.964072 3.140797 3.005584 2.970959 2.674895 2.559446 2.754905 2.618657 2.709436 2.567697 2.545093 2.827315 2.705671 2.832611 3.143257 3.170167 57.411139 57.411662 57.401834 57.406947 57.389179 57.393966 57.391010 57.381810 80.071036 3.637025233722D+02 PT475.600S 2017-04-17T01:29:54.000+02:00 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 -0.708005 0.399465 -0.564130 0.284511 -0.407651 -0.682525 -0.421318 -0.271022 -0.228196 0.225918 0.198475 0.235035 0.217704 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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 -13.99998 -9.93875 -9.89826 -9.89595 -9.89094 -9.88903 -9.88810 -9.88353 -9.88189 -0.83253 -0.74928 -0.70298 -0.65022 -0.63962 -0.56440 -0.54042 -0.51628 -0.46435 -0.45965 -0.41601 -0.39240 -0.38048 -0.36612 -0.36437 -0.34537 -0.32407 -0.31224 -0.30461 -0.28821 -0.28011 -0.25929 -0.20538 -0.16197 -0.02071 -0.00568 0.05506 0.09508 0.10752 0.11292 0.12152 0.13490 0.14424 0.15226 0.15403 0.16970 0.17910 0.18840 0.19096 0.20431 0.21833 0.23356 0.24643 0.26863 0.27143 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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 1.15902 0.83142 0.80861 0.76210 0.98098 0.95910 1.21663 0.22402 0.19722 0.56147 1.17434 0.81404 0.74958 0.37105 0.89049 0.89573 0.81230 -0.12282 -0.16473 0.19883 1.17426 0.81424 0.72005 0.68361 0.86524 0.92732 0.87728 0.10265 0.25401 0.13366 1.17443 0.81397 0.76425 0.36274 0.90381 0.86081 0.79269 -0.08694 -0.05565 0.17751 1.17441 0.81406 0.75311 0.54413 0.91680 0.92092 0.76900 0.08182 0.16516 0.26160 1.17427 0.81438 0.72569 0.68111 0.89778 0.92365 0.87519 0.19062 0.24506 0.14948 1.17432 0.81414 0.74441 0.53423 0.89272 0.92348 0.81675 0.07623 0.16529 0.27154 1.17437 0.81422 0.74912 0.51384 0.90818 0.91700 0.79320 0.05924 0.09316 0.25098 1.17442 0.81416 0.75549 0.52190 0.92815 0.90949 0.76388 0.13935 -0.03074 0.24100 0.51452 0.26209 0.51393 0.29406 0.51726 0.26036 0.51134 0.27037 0.51132 0.27521 0.51028 0.25970 0.51566 0.27589 0.51648 0.26250 0.51686 0.26498 0.49686 0.18983 0.49659 0.20288 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 -0.700574 0.381196 -0.552323 0.292387 -0.401010 -0.677231 -0.413096 -0.273291 -0.217094 0.223391 0.192016 0.222380 0.218293 0.213469 0.230026 0.208446 0.221023 0.218161 0.313300 0.300532 0.00000 5.74194752e-01 -6.21097810e-01 2.67019299e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4595 -1.5787 0.0679 2.1510 -49.6619 -45.2864 -59.6301 -0.9586 2.1475 1.0836 1.8642 6.2397 -8.1040 -0.9586 2.1475 1.0836 -18.6692 -21.3753 3.2529 -3.7419 -4.1584 0.1939 -0.5819 0.1350 0.6937 -1.9659 -992.9599 -426.4710 -137.5792 -8.9886 25.8970 -6.5554 -2.1601 5.6160 -16.8680 -242.3120 -209.4364 -119.3662 -4.6374 6.6976 5.0941 0 -365.7062279 9.627E-9 6.146E-5 1.3860142,4.6390902,-6.0251043,-0.7127107,1.5966099,0.8056091 C01 [X(C8H11N1)] 0.5741948 -0.6210978 0.0267019 @ -0.000029819 0.000030129 -0.000201406 0.000023662 0.000001006 0.000030182 0.000057341 0.000177870 0.000012679 0.000036633 -0.000060137 0.000103306 -0.000118820 -0.000076637 -0.000140992 -0.000019574 0.000022952 -0.000020134 -0.000113427 0.000091143 0.000005233 0.000048916 0.000056492 0.000053385 0.000108128 -0.000051517 -0.000046179 -0.000052222 -0.000045323 0.000037285 0.000025414 -0.000107086 -0.000010276 0.000045956 0.000025214 0.000036870 -0.000057212 -0.000048623 0.000041090 0.000022305 0.000024610 0.000005131 -0.000006693 0.000017180 -0.000033559 0.000019910 -0.000028772 0.000021678 0.000011252 0.000002521 -0.000009922 -0.000024950 -0.000018349 0.000017732 0.000042169 0.000024495 0.000060646 -0.000018970 -0.000037169 0.000037250 110.09230000000001 AuxInfo=1/0/N:6,3,8,9,5,7,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000011357 EM64L-G09RevD.01 17-Apr-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:6,3,8,9,5,7,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30701.inp" -scrdir="/scratch/" chk=000011357-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 000011357 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| 0.000209 0.000071 0.024281 0.009534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.258500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.9390609856 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:6,3,8,9,5,7,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.466149 0.000000 2.939722 1.523028 0.000000 1.400909 1.434067 2.574076 0.000000 3.737407 1.414093 2.551816 2.446363 0.000000 3.400506 2.569417 1.555007 3.321798 3.516505 0.000000 2.442241 2.468858 3.873048 1.424320 2.807267 4.591840 0.000000 4.251358 2.476246 3.866341 2.850661 1.414164 4.739431 2.448242 0.000000 3.735102 2.851070 4.373757 2.463301 2.435160 5.171494 1.409114 1.413949 0.000000 3.986957 2.155575 1.105953 3.453804 2.638685 2.175896 4.613164 4.045693 4.846589 0.000000 2.742996 2.179412 1.110896 2.804077 3.362326 2.191078 4.178293 4.578198 4.893808 1.765549 0.000000 4.622910 2.162889 2.732260 3.436819 1.097806 3.638541 3.905063 2.175290 3.430208 2.373661 3.627826 0.000000 2.857069 2.832166 2.216129 3.089073 3.952432 1.105381 4.317097 4.977114 5.116329 3.109353 2.598443 4.327586 0.000000 4.175236 3.525512 2.209176 4.292901 4.455314 1.105968 5.624016 5.750977 6.235106 2.533401 2.507658 4.418207 1.791436 0.000000 4.108910 2.847323 2.196771 3.741810 3.394577 1.104345 4.806545 4.546576 5.138895 2.509997 3.106454 3.359802 1.778748 1.790455 0.000000 2.667203 3.461202 4.753860 2.182830 3.905057 5.364514 1.097792 3.441883 2.175751 5.582016 4.913033 5.002849 4.909287 6.365242 5.649758 0.000000 5.346265 3.463594 4.735300 3.945552 2.183884 5.579891 3.443394 1.094918 2.185565 4.725924 5.501090 2.509360 5.909397 6.554877 5.246064 4.349979 0.000000 4.610160 3.947264 5.469944 3.451381 3.434035 6.229638 2.169750 2.182256 1.096227 5.923012 5.970329 4.343071 6.120196 7.305099 6.146470 2.496195 2.524278 0.000000 1.014171 2.690619 2.591957 2.114686 4.089670 2.913366 3.370596 4.868048 4.569972 3.650383 2.157872 4.805330 2.392095 3.480637 3.815846 3.679608 5.948811 5.514269 0.000000 1.015400 3.384662 3.954667 2.103954 4.547374 4.333003 2.641765 4.832066 4.044409 4.996860 3.692760 5.505346 3.653725 5.076680 5.016915 2.429150 5.911952 4.743542 1.741942 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:6,3,8,9,5,7,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s5;s7s8;s3;s3;s5;s6;s6;s6;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.5932876 1.3835135 0.9741190 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= 2861 LenP2D= 10476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.10D-04 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 -365.510422843940 -365.577414448498 -0.066991604557 -365.700056244087 -0.122641795590 -365.698579878310 0.001476365778 -365.705932732301 -0.007352853991 -365.706196593048 -0.000263860748 -365.706200845476 -0.000004252428 -365.706201936245 -0.000001090769 -365.706218833341 -0.000016897096 -365.706218847979 -0.000000014638 -365.706218951381 -0.000000103402 -365.706218982323 -0.000000030942 -365.706218987499 -0.000000005175 -365.706218987536 -0.000000000037 -365.706218987547 -0.000000000011 -365.706218987543 0.000000000004 -365.706218988 16 3.637025060450e+02 -1.695101642920e+03 5.427538569016e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21054391. 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=21052977. 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= 2.16D+02 8.74D+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= 4.42D+01 1.09D+00. 60 vectors produced by pass 2 Test12= 4.14D-15 1.59D-09 XBig12= 1.91D-01 5.67D-02. 60 vectors produced by pass 3 Test12= 4.14D-15 1.59D-09 XBig12= 2.64D-05 6.79D-04. 31 vectors produced by pass 4 Test12= 4.14D-15 1.59D-09 XBig12= 3.61D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 4.14D-15 1.59D-09 XBig12= 3.13D-13 7.20D-08. 1 vectors produced by pass 6 Test12= 4.14D-15 1.59D-09 XBig12= 2.22D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 275 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.038 5.382 103.537 -6.943 2.156 52.037 209.472 19.468 212.174 -21.561 6.021 78.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT495.400S 2017-04-17T03:05:15.000+02:00 -13.99997 -9.93874 -9.89826 -9.89596 -9.89095 -9.88903 -9.88810 -9.88353 -9.88189 -0.83253 -0.74928 -0.70298 -0.65022 -0.63962 -0.56440 -0.54042 -0.51628 -0.46435 -0.45964 -0.41601 -0.39240 -0.38048 -0.36612 -0.36437 -0.34537 -0.32407 -0.31224 -0.30461 -0.28821 -0.28011 -0.25929 -0.20537 -0.16196 -0.02070 -0.00567 0.05506 0.09508 0.10752 0.11291 0.12152 0.13490 0.14425 0.15226 0.15403 0.16970 0.17910 0.18840 0.19097 0.20431 0.21833 0.23358 0.24645 0.26864 0.27143 0.28869 0.29385 0.30429 0.31586 0.35151 0.35581 0.36599 0.37684 0.38058 0.38604 0.39905 0.41408 0.41788 0.42668 0.43872 0.44905 0.45755 0.48616 0.51033 0.51789 0.54650 0.57479 0.60331 0.63180 0.64480 0.65990 0.70745 0.72459 0.76805 0.82114 0.90052 0.92334 0.93860 0.97329 0.97615 0.99997 1.05359 1.08083 1.08691 1.10636 1.12144 1.13021 1.15094 1.20047 1.20962 1.28739 1.37531 1.42514 1.48997 22.31499 22.54746 22.59109 22.59994 22.65652 22.67971 22.69876 22.79558 31.50573 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 -0.700616 0.381048 -0.552286 0.292596 -0.400949 -0.677202 -0.413201 -0.273284 -0.217127 0.223384 0.192008 0.222367 0.218290 0.213465 0.230023 0.208468 0.221009 0.218177 0.313300 0.300531 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 -0.086784 0.381048 -0.136895 0.292596 -0.178583 -0.015425 -0.204732 -0.052275 0.001050 0.00000 5.91104643e-01 6.01196029e-01 -7.31920878e-02 1.16038211e+02 5.38187951e+00 1.03536634e+02 -6.94298846e+00 2.15564040e+00 5.20370435e+01 -7.0873 0.0001 0.0002 0.0005 5.2954 14.4523 96.5263 121.6400 198.9802 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 96.4820 121.5594 198.9717 214.2985 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