Gaussian 09 GINC-KIMIK2080 CBGUSER 000266491 EM64L-G09RevD.01 3-Mar-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 166.11579999999998 0 1 AuxInfo=1/0/N:13,9,12,7,11,5,8,10,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:22ON2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s2s5;s5;s1s6;s5;s2s3;s7s10;s8;s9s12;s7;s9;s11;s12;s13;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19321.inp" -scrdir="/scratch/" chk=000266491.chk nprocshared=4 mem=3GB #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 000266491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 8 20 6 10 4 10 19 21 22 6 7 9 8 11 14 12 13 15 11 16 13 17 18 1.3663 0.9932 1.3816 1.3446 1.4281 1.4353 1.0414 1.0252 1.0275 1.423 1.4321 1.4287 1.4501 1.3699 1.0912 1.3796 1.3726 1.0878 1.4408 1.0861 1.422 1.0857 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 6 4 4 10 3 3 21 6 6 7 2 2 5 5 5 11 1 1 6 5 5 13 2 2 3 7 7 10 8 8 13 9 9 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 10 10 19 19 21 22 22 7 9 9 5 8 8 11 14 14 6 12 12 13 15 15 3 11 11 10 16 16 13 17 17 12 18 18 111.567 118.0749 118.2205 108.1695 112.8446 113.2408 107.7316 106.827 117.4396 120.0698 122.4905 122.5367 119.833 117.6255 120.4002 118.6569 120.9419 115.6406 123.0634 121.296 120.3476 118.6579 120.9945 116.0546 123.1112 120.6178 118.4012 121.4935 120.0783 119.6154 121.297 119.0875 121.0457 120.7729 118.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 20 20 10 10 6 6 10 10 19 19 4 4 19 19 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 14 14 1 1 6 6 5 5 15 15 2 2 3 3 8 8 17 17 1 1 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 8 8 6 6 10 10 4 4 4 4 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 6 12 5 8 3 11 21 22 21 22 2 11 2 11 2 8 2 8 11 14 11 14 13 15 13 15 1 12 1 12 10 16 10 16 13 17 13 17 12 18 12 18 7 16 7 16 9 18 9 18 -179.6774 0.3799 -2.1266 178.694 -172.4337 2.242 22.183 -95.7265 -107.5982 134.4924 -138.422 46.7598 -10.8253 174.3564 0.9619 -179.8415 -179.1257 0.0708 0.139 179.7873 -179.7711 -0.1228 -0.062 -179.9641 179.8458 -0.0563 -0.7852 179.1586 179.9956 -0.0606 -0.0476 178.0608 -179.6878 -1.5793 179.9784 -0.1078 0.0389 179.9527 0.039 -179.9352 179.9388 -0.0353 -1.1948 -179.3309 173.2464 -4.8897 -0.0277 179.9472 -179.9434 0.0314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4346 LenP2D= 15316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.95D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00941 0.01230 0.01555 0.01653 0.01727 0.01846 0.01901 0.01938 0.01987 0.02029 0.02086 0.02098 0.02131 0.02137 0.02149 0.02248 0.02263 0.03566 0.14197 0.15831 0.15998 0.16001 0.16001 0.16006 0.16035 0.16392 0.17379 0.21949 0.22142 0.22578 0.23579 0.24656 0.24790 0.25021 0.25648 0.25973 0.34689 0.34803 0.35096 0.35266 0.35534 0.36331 0.37061 0.38927 0.39534 0.39867 0.40109 0.40820 0.41738 0.43151 0.43502 0.45079 0.47180 0.48093 0.48930 0.49691 0.51869 0.54729 0.55878 RFO step: Lambda=-2.91515416D-07. 1 2 3 0.00126709 0.00000334 0.00000000 0.00001646 0.00001626 0.00001626 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.64644 1.87204 2.60370 2.55483 2.64015 2.63859 1.93137 1.93465 1.93463 2.74024 2.71437 2.70387 2.72848 2.62764 2.07211 2.65058 2.63840 2.07154 2.72682 2.06666 2.69776 2.07568 2.06932 1.91918 2.06465 2.18995 2.05854 2.03470 2.01889 2.01890 2.02056 2.03487 2.10654 2.14178 2.14440 2.08410 2.05469 2.10775 2.07675 2.09868 2.03876 2.14171 2.10271 2.09246 2.08284 2.10788 2.01149 2.15301 2.11869 2.06168 2.12156 2.09995 2.10923 2.08954 2.08442 2.10074 2.10315 2.07930 3.14151 0.00000 0.00017 3.14109 -3.13981 0.00092 1.22175 -1.22211 -1.91796 1.92137 -3.13937 0.00307 0.00036 -3.14039 -0.00106 3.14119 3.14083 -0.00011 0.00091 -3.14059 -3.14099 0.00070 -0.00017 3.14126 -3.14145 -0.00002 0.00089 -3.14078 -3.14134 0.00018 0.00006 -3.14136 3.14156 0.00014 3.14154 -0.00035 0.00003 3.14133 0.00038 -3.14113 -3.14104 0.00063 -0.00104 3.14038 3.13964 -0.00213 -0.00031 3.14120 3.14157 -0.00010 0.00010 0.00002 -0.00002 0.00003 0.00010 -0.00004 0.00000 0.00002 0.00000 0.00005 -0.00003 -0.00007 -0.00009 -0.00002 0.00000 0.00003 0.00005 -0.00001 0.00005 -0.00001 -0.00009 0.00000 -0.00001 -0.00005 0.00000 -0.00003 -0.00007 0.00010 -0.00002 -0.00010 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00006 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00028 -0.00010 0.00072 -0.00015 -0.00013 0.00005 0.00005 -0.00001 0.00012 0.00003 -0.00014 0.00012 0.00001 0.00027 0.00023 0.00004 0.00005 0.00007 -0.00009 0.00015 0.00003 -0.00017 -0.00001 -0.00007 -0.00043 0.00020 -0.00129 -0.00091 0.00026 0.00009 0.00002 -0.00012 -0.00012 -0.00012 0.00024 -0.00001 -0.00005 0.00006 0.00027 0.00003 -0.00030 -0.00013 0.00008 0.00005 0.00001 0.00015 -0.00016 -0.00011 0.00012 -0.00002 0.00019 -0.00010 -0.00009 -0.00002 0.00012 -0.00010 -0.00027 -0.00014 0.00020 -0.00002 -0.00073 -0.00055 0.00055 0.00300 -0.00239 0.00005 -0.00269 -0.00286 0.00019 0.00002 0.00019 0.00041 0.00003 0.00025 -0.00025 -0.00032 -0.00008 -0.00016 -0.00011 -0.00007 -0.00028 -0.00024 0.00010 -0.00002 -0.00011 -0.00023 -0.00007 -0.00029 0.00001 -0.00021 -0.00005 -0.00002 0.00008 0.00011 -0.00006 0.00004 -0.00009 0.00000 0.00050 0.00072 0.00069 0.00091 0.00007 -0.00002 0.00004 -0.00005 0.00013 0.00004 -0.00008 0.00007 0.00035 0.00002 0.00006 0.00010 0.00010 0.00008 -0.00011 -0.00016 -0.00019 -0.00011 0.00001 -0.00003 0.00001 -0.00004 0.00017 -0.00007 -0.00017 -0.00005 -0.00004 -0.00012 0.00002 -0.00006 -0.00044 0.00051 -0.00021 -0.00065 -0.00066 -0.00007 0.00004 0.00003 0.00008 0.00006 -0.00014 0.00003 0.00001 -0.00005 0.00007 -0.00022 0.00015 0.00003 0.00008 -0.00011 0.00000 -0.00017 0.00017 0.00010 -0.00031 0.00021 -0.00004 -0.00011 0.00015 -0.00003 -0.00011 0.00014 0.00009 -0.00022 -0.00014 0.00045 -0.00028 -0.00018 0.00128 0.00355 -0.00199 0.00029 -0.00161 -0.00170 0.00161 0.00152 0.00029 -0.00030 0.00030 -0.00028 -0.00012 -0.00008 -0.00014 -0.00010 0.00008 0.00000 0.00010 0.00002 -0.00057 -0.00027 -0.00001 0.00029 -0.00016 0.00001 -0.00020 -0.00003 0.00021 0.00015 -0.00012 -0.00018 0.00010 -0.00010 0.00018 -0.00002 0.00033 0.00016 0.00043 0.00026 -0.00009 0.00011 -0.00003 0.00017 0.00012 0.00001 0.00020 -0.00004 0.00107 -0.00012 -0.00007 0.00015 0.00015 0.00007 0.00001 -0.00013 -0.00033 0.00001 0.00002 0.00024 0.00024 0.00000 0.00022 0.00000 -0.00025 0.00010 0.00000 -0.00030 0.00001 -0.00004 -0.00077 0.00080 -0.00150 -0.00156 -0.00041 0.00003 0.00006 -0.00008 -0.00004 -0.00006 0.00009 0.00002 -0.00004 0.00001 0.00034 -0.00019 -0.00015 -0.00010 0.00016 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00018 0.00019 0.00015 -0.00021 0.00006 -0.00005 0.00001 0.00004 -0.00018 -0.00037 0.00006 0.00043 -0.00101 -0.00074 0.00182 0.00654 -0.00437 0.00035 -0.00430 -0.00457 0.00182 0.00155 0.00048 0.00012 0.00034 -0.00002 -0.00037 -0.00040 -0.00023 -0.00026 -0.00003 -0.00007 -0.00018 -0.00022 -0.00047 -0.00029 -0.00012 0.00006 -0.00023 -0.00028 -0.00020 -0.00024 0.00015 0.00012 -0.00004 -0.00007 0.00005 -0.00006 0.00009 -0.00002 0.00083 0.00088 0.00112 0.00117 -0.00001 0.00009 0.00002 0.00012 2.64656 1.87205 2.60390 2.55480 2.64122 2.63847 1.93130 1.93480 1.93478 2.74031 2.71438 2.70373 2.72815 2.62764 2.07213 2.65082 2.63864 2.07154 2.72704 2.06666 2.69750 2.07578 2.06931 1.91888 2.06466 2.18991 2.05776 2.03550 2.01739 2.01734 2.02015 2.03489 2.10659 2.14170 2.14436 2.08404 2.05478 2.10778 2.07671 2.09869 2.03910 2.14152 2.10256 2.09237 2.08299 2.10783 2.01149 2.15299 2.11870 2.06168 2.12137 2.10013 2.10938 2.08933 2.08448 2.10069 2.10316 2.07934 3.14134 -0.00036 0.00023 3.14152 -3.14082 0.00018 1.22357 -1.21557 -1.92233 1.92172 3.13951 -0.00151 0.00218 -3.13884 -0.00058 3.14131 3.14117 -0.00013 0.00053 -3.14100 -3.14121 0.00044 -0.00020 3.14119 3.14156 -0.00024 0.00042 -3.14107 -3.14146 0.00024 -0.00017 3.14155 3.14136 -0.00010 -3.14150 -0.00023 -0.00001 3.14126 0.00043 -3.14118 -3.14096 0.00062 -0.00021 3.14126 3.14076 -0.00096 -0.00033 3.14129 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000032 0.007591 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.294842e-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 R21 R22 R23 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 8 20 6 10 4 10 19 21 22 6 7 9 8 11 14 12 13 15 11 16 13 17 18 1.4004 0.9906 1.3778 1.352 1.3971 1.3963 1.022 1.0238 1.0238 1.4501 1.4364 1.4308 1.4438 1.3905 1.0965 1.4026 1.3962 1.0962 1.443 1.0936 1.4276 1.0984 1.095 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 6 4 4 10 3 3 21 6 6 7 2 2 5 5 5 11 1 1 6 5 5 13 2 2 3 7 7 10 8 8 13 9 9 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 10 10 19 19 21 22 22 7 9 9 5 8 8 11 14 14 6 12 12 13 15 15 3 11 11 10 16 16 13 17 17 12 18 18 109.9606 118.2958 125.475 117.9454 116.5795 115.6739 115.6743 115.7695 116.5895 120.6957 122.7149 122.8651 119.4099 117.725 120.7653 118.9891 120.2456 116.8122 122.7112 120.4766 119.8894 119.3377 120.7729 115.2496 123.3586 121.3917 118.1257 121.5563 120.3181 120.8498 119.7216 119.4286 120.3635 120.5014 119.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 20 20 10 10 6 6 10 10 19 19 4 4 19 19 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 14 14 1 1 6 6 5 5 15 15 2 2 3 3 8 8 17 1 1 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 8 8 6 6 10 10 4 4 4 4 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 6 12 5 8 3 11 21 22 21 22 2 11 2 11 2 8 2 8 11 14 11 14 13 15 13 15 1 12 1 12 10 16 10 16 13 17 13 17 12 18 12 18 7 16 7 16 9 18 9 179.9955 0.0002 0.0096 179.9713 -179.898 0.0525 70.0009 -70.0216 -109.8911 110.0864 180.1272 0.1756 0.0205 -179.931 -0.0606 179.977 179.9562 -0.0062 0.0519 -179.9428 -179.9653 0.04 -0.0097 179.9807 180.0082 -0.0014 0.051 -179.9536 -179.9853 0.0101 0.0036 180.0135 179.9982 0.0081 -180.0033 -0.02 0.0016 179.9848 0.0217 -179.9734 -179.9686 0.0363 -0.0597 179.9305 179.8879 -0.122 -0.0179 179.9773 179.9988 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,9,12,7,11,5,8,10,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:22ON2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s2s5;s5;s1s6;s5;s2s3;s7s10;s8;s9s12;s7;s9;s11;s12;s13;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728898 0.000000 4.887749 2.358656 0.000000 6.108683 3.551488 1.428112 0.000000 3.675502 2.459376 4.210060 5.106587 0.000000 2.384192 1.381576 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|21 H 1S|2S|22 H 1S|2S 1.13228 0.85943 0.95117 0.88697 1.14017 1.02139 1.30505 0.33158 0.24635 0.51246 1.15967 0.83038 0.88053 0.74463 0.91517 1.15833 0.87305 -0.13512 0.28754 0.28614 1.15939 0.83089 0.84040 0.78840 0.89328 0.96769 1.16161 0.09763 0.16121 0.44667 1.15948 0.83092 0.85918 0.77833 0.94314 1.12910 0.94792 0.25991 0.42085 0.19548 1.17430 0.81389 0.75737 0.39283 0.92868 0.91440 0.78762 -0.15107 -0.30656 0.21140 1.17430 0.81383 0.75915 0.41141 0.87536 0.91786 0.81114 0.05354 0.16430 0.22696 1.17439 0.81399 0.75833 0.51812 0.92940 0.94846 0.74087 0.00199 0.17652 0.23197 1.17440 0.81387 0.77762 0.28391 0.97126 0.77222 0.80961 -0.03535 -0.00150 0.19173 1.17431 0.81407 0.74905 0.53398 0.91427 0.93929 0.79026 0.08834 0.18708 0.25518 1.17442 0.81412 0.77557 0.32029 0.85326 0.90217 0.78966 -0.09592 0.19513 0.20964 1.17432 0.81414 0.75190 0.48888 0.95121 0.90454 0.78804 0.17330 0.03262 0.25388 1.17427 0.81414 0.74350 0.53807 0.91851 0.92148 0.81949 0.10148 0.11980 0.28077 1.17437 0.81412 0.75387 0.51353 0.94892 0.91165 0.76371 0.10804 -0.01088 0.24032 0.51743 0.23814 0.51919 0.24633 0.51703 0.24165 0.51777 0.25437 0.51855 0.25390 0.48759 0.19887 0.48328 0.16184 0.50547 0.21525 0.50608 0.20994 1.5128 2.5511 -0.5023 3.0082 -60.4225 -68.9615 -79.6266 -13.3871 0.0986 0.4873 9.2477 0.7087 -9.9564 -13.3871 0.0986 0.4873 56.7611 10.5446 -0.6252 28.7762 14.4222 0.5331 0.1179 1.0453 2.7255 5.4261 -2284.4412 -721.9828 -103.8532 -279.5949 -59.5448 -94.2050 -17.4608 -0.6488 -30.2842 -459.0315 -448.2644 -169.0866 -19.4622 -15.6530 -26.2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,9,12,7,11,5,8,10,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:22ON2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s2s5;s5;s1s6;s5;s2s3;s7s10;s8;s9s12;s7;s9;s11;s12;s13;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752573 0.000000 4.867852 2.321177 0.000000 6.261054 3.649884 1.397105 0.000000 3.739224 2.483848 4.201122 5.166015 0.000000 2.422821 1.377820 3.590884 4.819335 1.450070 0.000000 4.878500 2.843525 3.719217 4.346967 1.436384 2.455698 0.000000 1.400438 2.436566 4.756755 6.077974 2.476990 1.443848 3.769649 0.000000 4.252530 3.778233 5.629889 6.583354 1.430824 2.503644 2.516341 2.852592 0.000000 4.104532 1.351960 1.396283 2.483091 2.805716 2.343537 2.430494 3.665235 4.235462 0.000000 5.043162 2.460773 2.476031 2.960208 2.457630 2.798548 1.390485 4.242265 3.779616 1.442970 0.000000 2.460001 3.717924 6.023229 7.286420 2.830842 2.471101 4.266207 1.402625 2.449978 4.814528 5.087958 0.000000 3.760268 4.244566 6.390581 7.504435 2.446957 2.867041 3.778670 2.461497 1.396184 5.045336 4.904193 1.427591 0.000000 5.861845 3.940035 4.628586 5.038720 2.189105 3.454951 1.096513 4.658933 2.752006 3.436268 2.161430 4.917923 4.139329 0.000000 5.348602 4.665900 6.279859 7.073566 2.187672 3.490724 2.755855 3.948782 1.096209 4.893248 4.139015 3.449636 2.171896 2.536274 0.000000 6.098212 3.434758 2.733598 2.659479 3.459632 3.891184 2.172814 5.335029 4.684251 2.207127 1.093628 6.164175 5.895383 2.515189 4.867627 0.000000 2.713300 4.602189 6.923308 8.232169 3.929176 3.465845 5.364608 2.168298 3.437517 5.788506 6.159617 1.098403 2.187559 6.000063 4.348827 7.242270 0.000000 4.637983 5.339167 7.476659 8.567205 3.445593 3.961859 4.678803 3.442492 2.168044 6.121615 5.891195 2.181588 1.095035 4.861194 2.512841 6.837692 2.500418 0.000000 4.564952 2.449816 1.022037 2.082011 4.723611 3.825271 4.496462 4.752524 6.117529 2.066690 3.375125 6.110211 6.691923 5.480362 6.883618 3.744284 6.900081 7.786901 0.000000 0.990642 3.736322 5.852146 7.246953 4.446827 3.261729 5.694205 1.972257 4.702596 5.087573 5.974586 2.508993 3.928672 6.621467 5.784434 7.043378 2.334168 4.630239 5.511050 0.000000 6.746605 4.115500 2.058975 1.023773 5.396170 5.189029 4.465661 6.484364 6.776373 2.907645 3.117317 7.636292 7.763610 5.044286 7.185939 2.642051 8.606153 8.802304 2.759348 7.728840 0.000000 6.748715 4.116712 2.058972 1.023763 5.394966 5.189389 4.463607 6.485228 6.774738 2.907767 3.115464 7.636401 7.762601 5.041551 7.183596 2.639261 8.606538 8.800935 2.760312 7.730941 1.734223 0.000000 1.6564527 0.5433626 0.4101566 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4341 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.23D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -586.849628994302 -586.893731223186 -0.044102228885 -587.014576527005 -0.120845303819 -587.029386960919 -0.014810433914 -587.040627011355 -0.011240050436 -587.042063064686 -0.001436053331 -587.042118137918 -0.000055073232 -587.042139463790 -0.000021325872 -587.042142090721 -0.000002626931 -587.042137343934 0.000004746787 -587.042137487997 -0.000000144063 -587.042137498020 -0.000000010023 -587.042137573260 -0.000000075240 -587.042137579687 -0.000000006427 -587.042137579909 -0.000000000222 -587.042137579925 -0.000000000016 -587.042137579915 0.000000000010 -587.042137580 17 5.846360769991e+02 -2.848309367604e+03 9.370427813415e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95170707e-01 1.00369761e+00 -1.97603534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000536643 -0.026827783 -0.001835030 0.002707613 -0.003708301 0.001993425 0.020210742 -0.012252665 -0.016120667 -0.014982805 0.016559323 0.010549195 0.004331256 0.011337429 0.000708819 0.000902666 -0.011308355 -0.002257384 0.012983088 0.007388347 -0.001391029 -0.017554861 0.005682995 0.000703475 -0.014111218 0.010051144 0.001251199 -0.008275595 -0.010476762 0.009365261 -0.014980913 -0.009597049 -0.001446769 0.006713718 0.012076810 0.000674072 0.017108097 -0.005646888 -0.000908548 -0.000413379 0.003333577 0.000598538 0.000851038 0.005726707 0.000354987 -0.004862293 0.002841998 0.000712659 0.005810880 -0.005546986 -0.000543395 0.002674037 0.002564167 0.000093431 0.006067826 0.010357428 0.006647112 -0.002635050 0.001640310 0.000141571 0.004977684 -0.001561201 -0.010869936 -0.008059173 -0.002634247 0.001579014 0.026827783 0.008705082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -587.052403753475 -587.052418536126 -0.000014782651 -587.052418132227 0.000000403899 -587.052418796827 -0.000000664600 -587.052418844322 -0.000000047495 -587.052418853350 -0.000000009027 -587.052418853798 -0.000000000448 -587.052418853861 -0.000000000063 -587.052418853872 -0.000000000011 -587.052418854 9 5.842608869908e+02 -2.839699235767e+03 9.331162455840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786449 -14.036230 -14.019526 -13.981076 -9.971740 -9.963259 -9.938750 -9.919554 -9.914328 -9.912767 -9.906313 -9.905132 -9.900147 -0.966531 -0.914059 -0.855119 -0.769789 -0.729627 -0.724857 -0.667784 -0.660016 -0.587883 -0.568525 -0.548332 -0.500687 -0.490844 -0.477996 -0.472319 -0.451449 -0.434910 -0.407372 -0.395879 -0.381428 -0.374897 -0.356445 -0.337238 -0.335165 -0.320053 -0.296880 -0.294095 -0.254724 -0.248188 -0.212193 -0.198458 -0.198026 -0.171079 -0.070581 -0.034690 -0.003584 0.038026 0.048553 0.053323 0.089360 0.097033 0.115767 0.132706 0.137656 0.140197 0.140792 0.145645 0.159610 0.170669 0.189947 0.212726 0.230740 0.235330 0.246706 0.259740 0.263268 0.272639 0.289592 0.295651 0.316916 0.322203 0.334084 0.352646 0.357906 0.360020 0.361733 0.365738 0.381489 0.392346 0.397186 0.407204 0.407922 0.418122 0.422867 0.423501 0.436774 0.453469 0.477335 0.482205 0.501605 0.508717 0.515919 0.545914 0.548447 0.569555 0.594613 0.609058 0.624402 0.636516 0.651626 0.666671 0.668793 0.691658 0.733705 0.749894 0.762773 0.763167 0.782688 0.837783 0.863362 0.878296 0.904061 0.941012 0.946342 0.951775 0.972449 0.990294 1.005045 1.017788 1.080401 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|21 H 1S|2S|22 H 1S|2S 1.13233 0.85939 0.95362 0.89632 1.12710 1.01025 1.30964 0.32219 0.26528 0.52122 1.15965 0.83041 0.87727 0.74394 0.90973 1.14984 0.89282 -0.12811 0.29060 0.29463 1.15908 0.83127 0.81576 0.71679 0.87697 0.97908 1.24843 0.07260 0.18015 0.47638 1.15918 0.83139 0.82744 0.72873 0.94123 1.17254 0.97546 0.27724 0.44115 0.19946 1.17432 0.81392 0.75541 0.40907 0.92374 0.90286 0.79169 -0.14953 -0.30173 0.21476 1.17432 0.81384 0.75928 0.42147 0.87684 0.91110 0.80547 0.01589 0.16434 0.22786 1.17442 0.81401 0.75764 0.53575 0.92347 0.94310 0.73546 0.00154 0.16963 0.23636 1.17444 0.81390 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0501 2.1880 0.1495 2.1936 -54.4524 -69.6584 -78.7663 -10.7433 -0.0542 0.2451 13.1733 -2.0327 -11.1406 -10.7433 -0.0542 0.2451 20.1939 11.3226 9.2313 24.7118 5.4024 3.7345 -9.3964 -0.7809 4.6327 3.0287 -2197.2493 -743.6506 -94.4551 -241.9941 -43.0600 -79.1737 -19.1072 -34.2045 -30.5926 -461.8647 -419.8885 -170.2484 -8.8617 -12.4637 -15.9519 0 -587.0524189 7.85E-9 6.747E-5 9.7940317,-1.5112464,-8.2827853,-7.9873989,-0.0402919,0.1822498 C01 [X(C9H9N3O1)] -0.0197157 0.8608136 0.0588023 @ -0.000014919 -0.000114149 -0.000003236 0.000034046 0.000001625 0.000012711 0.000280879 -0.000012935 -0.000022137 -0.000212870 -0.000049764 -0.000010146 0.000064177 0.000098469 0.000005304 0.000044219 -0.000119009 0.000013590 0.000004684 -0.000031177 -0.000005644 -0.000122648 0.000156794 -0.000014513 -0.000127322 0.000006142 -0.000006121 -0.000124906 0.000000532 0.000011837 0.000020245 0.000033315 -0.000002313 0.000039458 0.000108498 0.000003504 0.000064907 -0.000127584 -0.000001531 -0.000004710 0.000003536 0.000001944 0.000018369 -0.000010697 -0.000002311 0.000030511 0.000022493 0.000019960 -0.000009268 -0.000023180 -0.000005442 -0.000013723 0.000006574 -0.000005960 -0.000090261 -0.000009701 0.000005082 0.000022933 0.000014533 -0.000004977 0.000023941 0.000028583 -0.000014828 0.000072259 0.000017104 0.000025228 166.11579999999998 AuxInfo=1/0/N:13,9,12,7,11,5,8,10,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:22ON2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s2s5;s5;s1s6;s5;s2s3;s7s10;s8;s9s12;s7;s9;s11;s12;s13;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000266491 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:13,9,12,7,11,5,8,10,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:22ON2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s2s5;s5;s1s6;s5;s2s3;s7s10;s8;s9s12;s7;s9;s11;s12;s13;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22751.inp" -scrdir="/scratch/" chk=000266491-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000068 0.006893 0.001713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.476822e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.2696764378 148 348 148 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,9,12,7,11,5,8,10,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:22ON2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s2s5;s5;s1s6;s5;s2s3;s7s10;s8;s9s12;s7;s9;s11;s12;s13;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752573 0.000000 4.867852 2.321178 0.000000 6.261054 3.649884 1.397106 0.000000 3.739224 2.483848 4.201122 5.166015 0.000000 2.422822 1.377819 3.590883 4.819335 1.450070 0.000000 4.878501 2.843525 3.719217 4.346967 1.436384 2.455698 0.000000 1.400439 2.436566 4.756756 6.077975 2.476990 1.443849 3.769650 0.000000 4.252530 3.778232 5.629889 6.583354 1.430824 2.503645 2.516341 2.852592 0.000000 4.104532 1.351960 1.396284 2.483092 2.805715 2.343536 2.430494 3.665235 4.235462 0.000000 5.043162 2.460773 2.476031 2.960208 2.457630 2.798548 1.390485 4.242265 3.779615 1.442970 0.000000 2.460001 3.717924 6.023229 7.286420 2.830842 2.471102 4.266208 1.402625 2.449978 4.814528 5.087958 0.000000 3.760268 4.244565 6.390581 7.504435 2.446957 2.867041 3.778670 2.461497 1.396184 5.045336 4.904193 1.427591 0.000000 5.861846 3.940035 4.628587 5.038720 2.189106 3.454952 1.096513 4.658933 2.752006 3.436268 2.161430 4.917923 4.139330 0.000000 5.348602 4.665899 6.279859 7.073566 2.187671 3.490724 2.755855 3.948782 1.096209 4.893247 4.139015 3.449636 2.171896 2.536274 0.000000 6.098212 3.434758 2.733599 2.659480 3.459632 3.891184 2.172813 5.335029 4.684250 2.207126 1.093628 6.164174 5.895383 2.515188 4.867627 0.000000 2.713300 4.602189 6.923308 8.232169 3.929176 3.465845 5.364608 2.168297 3.437517 5.788506 6.159617 1.098403 2.187558 6.000063 4.348827 7.242270 0.000000 4.637983 5.339167 7.476659 8.567205 3.445593 3.961859 4.678804 3.442491 2.168045 6.121615 5.891195 2.181588 1.095035 4.861194 2.512841 6.837692 2.500417 0.000000 4.564952 2.449816 1.022037 2.082011 4.723611 3.825271 4.496461 4.752524 6.117528 2.066690 3.375125 6.110211 6.691923 5.480362 6.883618 3.744284 6.900080 7.786900 0.000000 0.990642 3.736322 5.852146 7.246953 4.446828 3.261729 5.694206 1.972257 4.702597 5.087573 5.974585 2.508994 3.928672 6.621467 5.784434 7.043378 2.334168 4.630239 5.511049 0.000000 6.746606 4.115501 2.058975 1.023772 5.396170 5.189029 4.465660 6.484365 6.776373 2.907645 3.117317 7.636292 7.763611 5.044286 7.185939 2.642051 8.606152 8.802304 2.759348 7.728840 0.000000 6.748714 4.116712 2.058972 1.023763 5.394965 5.189389 4.463607 6.485228 6.774738 2.907767 3.115464 7.636400 7.762601 5.041552 7.183596 2.639262 8.606537 8.800935 2.760312 7.730940 1.734222 0.000000 C9H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,9,12,7,11,5,8,10,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:22ON2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s2s5;s5;s1s6;s5;s2s3;s7s10;s8;s9s12;s7;s9;s11;s12;s13;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6564525 0.5433627 0.4101566 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= 4656 NPrTT= 24171 LenC2= 4341 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.23D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -586.863988741732 -586.903055214874 -0.039066473142 -587.023445532589 -0.120390317716 -587.038502035584 -0.015056502995 -587.050354121934 -0.011852086350 -587.052206281948 -0.001852160014 -587.052334476277 -0.000128194329 -587.052354892488 -0.000020416212 -587.052358277217 -0.000003384728 -587.052419295240 -0.000061018023 -587.052419412080 -0.000000116840 -587.052419398635 0.000000013445 -587.052419464910 -0.000000066275 -587.052419467207 -0.000000002298 -587.052419467227 -0.000000000020 -587.052419467282 -0.000000000055 -587.052419467280 0.000000000002 -587.052419467 17 5.842609452308e+02 -2.839699309870e+03 9.331162687338e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 6.37D+02 1.63D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.24D+02 2.09D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 7.20D-01 9.22D-02. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 3.39D-04 2.96D-03. 53 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 6.29D-08 2.69D-05. 10 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 8.55D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.69D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.712 0.989 131.078 -0.025 -0.002 52.362 434.673 -7.004 296.290 -0.045 0.009 77.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.500S Sat Mar 3 22:22:21 2018 -18.78645 -14.03623 -14.01953 -13.98107 -9.97174 -9.96326 -9.93875 -9.91955 -9.91433 -9.91276 -9.90631 -9.90513 -9.90015 -0.96653 -0.91406 -0.85512 -0.76979 -0.72963 -0.72486 -0.66778 -0.66002 -0.58788 -0.56853 -0.54833 -0.50069 -0.49084 -0.47800 -0.47232 -0.45145 -0.43491 -0.40737 -0.39588 -0.38143 -0.37489 -0.35644 -0.33724 -0.33516 -0.32005 -0.29688 -0.29409 -0.25472 -0.24819 -0.21220 -0.19846 -0.19802 -0.17108 -0.07058 -0.03469 -0.00358 0.03803 0.04855 0.05332 0.08936 0.09704 0.11577 0.13271 0.13766 0.14020 0.14079 0.14564 0.15961 0.17067 0.18995 0.21273 0.23075 0.23531 0.24670 0.25974 0.26333 0.27265 0.28961 0.29571 0.31690 0.32218 0.33411 0.35265 0.35789 0.36002 0.36172 0.36573 0.38148 0.39238 0.39720 0.40728 0.40791 0.41813 0.42287 0.42352 0.43679 0.45349 0.47734 0.48220 0.50161 0.50871 0.51592 0.54593 0.54844 0.56955 0.59463 0.60905 0.62442 0.63651 0.65163 0.66666 0.66880 0.69166 0.73368 0.74989 0.76277 0.76317 0.78268 0.83779 0.86336 0.87830 0.90407 0.94101 0.94635 0.95177 0.97250 0.99029 1.00504 1.01779 1.08039 1.09307 1.14524 1.16516 1.17760 1.21204 1.24056 1.35525 1.39257 1.42390 1.45301 1.52393 1.73720 22.26080 22.46560 22.54155 22.56667 22.60623 22.65757 22.70293 22.74015 22.77932 31.40249 31.50619 31.57883 41.52737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C H H H H H H H H H -0.397356 -0.020848 -0.356422 -0.553837 0.465359 -0.170263 -0.291346 0.224919 -0.441255 0.112753 -0.351787 -0.403718 -0.230980 0.238140 0.230599 0.233804 0.215555 0.224833 0.326178 0.350056 0.297802 0.297814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.047299 -0.020848 -0.030244 0.041778 0.465359 -0.170263 -0.053206 0.224919 -0.210657 0.112753 -0.117983 -0.188163 -0.006147 0.00000 8.50440828e-03 -8.62981577e-01 9.16445426e-04 2.09711542e+02 9.88616747e-01 1.31078204e+02 -2.54034225e-02 -1.82799493e-03 5.23619491e+01 -9.9481 -0.0010 -0.0006 -0.0004 4.2418 7.4203 63.4807 103.6688 166.9625 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.4773 103.6686 166.9622 167.9891 209.2370 272.7423 304.1364 345.9210 381.3202 383.3082 428.7482 432.0281 460.2661 520.3290 528.1420 532.8881 569.7297 590.8914 624.3559 697.2029 697.6496 735.7870 747.1045 806.8520 832.9765 846.3378 866.4768 900.6258 949.3366 975.7875 1019.2951 1068.6183 1132.2238 1164.5856 1192.2348 1206.6448 1235.9744 1236.9313 1269.0205 1293.2004 1344.5566 1366.4251 1404.3736 1425.4759 1439.8010 1498.9349 1518.5323 1560.1517 1607.3388 1622.1339 1661.1385 3110.7206 3126.6948 3128.7914 3158.2833 3162.2515 3440.9359 3537.0712 3562.0627 3572.0892 4.0943 4.5180 4.6182 4.6057 4.6774 4.5589 1.9106 1.6566 7.0542 1.1696 3.4523 1.3885 3.8832 5.4758 7.0989 3.3246 3.6826 7.2576 1.0846 7.5692 3.8767 5.6635 1.3491 3.7479 1.6304 5.9296 1.5062 5.1835 1.3057 1.3653 3.0863 2.1112 1.3512 1.1380 1.5203 3.7300 1.1779 1.7423 2.2062 2.6322 2.5497 5.5554 4.2522 2.2394 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