Gaussian 09 GINC-KIMIK2125 CBGUSER 000069490 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,8.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9967.inp" -scrdir="/scratch/" chk=000069490.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 9 9 9 21 22 5 6 10 11 7 12 13 8 14 15 16 17 18 19 20 1.4209 1.3691 1.2265 1.3729 1.0144 1.0145 1.5271 1.5284 1.0968 1.0969 1.5221 1.0972 1.0974 1.5204 1.0961 1.0962 1.0963 1.0964 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 9 9 21 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 1 1 1 5 5 16 6 6 6 18 18 19 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 21 22 22 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 2 3 3 116.1366 121.3924 121.3889 117.2188 111.3408 109.6465 109.5157 109.6572 109.4678 107.117 111.6762 110.2702 110.2396 109.4267 109.2073 105.8473 111.4931 109.8434 109.8884 109.2378 109.0533 107.2228 108.8595 109.398 109.4757 110.0141 109.9824 109.0967 111.0152 110.987 110.2534 108.3208 108.0783 108.0802 124.8802 110.8141 124.3058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 21 21 22 22 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 16 17 2 3 1 2 1 2 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 179.9929 -59.7613 59.7389 0.0088 -179.9949 0.003 179.9994 -179.997 -0.0006 -178.2789 59.8284 -56.6866 60.1901 -61.7026 -178.2176 -57.0742 -178.967 64.518 178.6103 -60.1534 57.5761 -59.865 61.3714 179.1009 57.3776 178.614 -63.6566 179.3638 59.4992 -60.6958 -58.2588 -178.1233 61.6817 57.1767 -62.6879 177.1172 -60.3406 60.1919 179.9178 178.071 -61.3964 58.3294 61.1796 -178.2878 -58.562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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= 3240 NPrTT= 16159 LenC2= 2996 LenP2D= 10417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.10D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00405 0.00473 0.00496 0.01416 0.02050 0.02050 0.02066 0.02100 0.03536 0.03570 0.03694 0.04846 0.04860 0.04950 0.05143 0.05404 0.05552 0.05632 0.08216 0.08386 0.08427 0.10842 0.12096 0.12236 0.12250 0.13600 0.15584 0.16000 0.16009 0.16052 0.16197 0.20155 0.21904 0.21942 0.22425 0.23005 0.25030 0.26286 0.29602 0.29722 0.30001 0.30570 0.33974 0.33983 0.34030 0.34058 0.34082 0.34089 0.34111 0.34216 0.34281 0.34284 0.34586 0.38177 0.45240 0.45436 0.50405 0.50887 0.92733 RFO step: Lambda=-6.95211568D-06. 1 2 3 0.00178550 0.00000255 0.00000000 0.00000233 0.00000162 0.00000162 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 A35 A36 A37 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 2.80682 2.65947 2.37694 2.60707 1.92118 1.91958 2.92358 2.92209 2.09822 2.09815 2.89057 2.09272 2.09270 2.91753 2.09637 2.09635 2.09134 2.09134 2.09134 2.09133 2.08938 2.00920 2.10235 2.06771 2.11312 1.96826 1.91398 1.91430 1.90441 1.90452 1.85487 1.94921 1.91727 1.91753 1.90505 1.90523 1.86767 1.96866 1.90487 1.90497 1.91337 1.91343 1.85504 1.86946 1.90065 1.90069 1.95479 1.95479 1.88241 1.93691 1.93680 1.94540 1.87815 1.88198 1.88192 2.17426 1.90992 2.19901 3.14020 -1.02566 1.02286 -0.00002 3.14150 0.00012 -3.14155 -3.14149 0.00003 -3.14039 1.02645 -1.02364 1.01676 -1.09959 3.13351 -1.01399 -3.13033 1.10276 -3.14030 -1.00905 1.01149 -1.00887 1.12238 -3.14027 1.01097 -3.14097 -1.12043 -3.14018 1.06021 -1.05732 -1.01676 -3.09956 1.06609 1.01914 -1.06366 3.10199 -1.04418 1.04322 3.14103 3.11255 -1.08324 1.01458 1.08244 -3.11334 -1.01553 0.00100 -0.00020 -0.00150 -0.00014 0.00014 -0.00016 -0.00017 -0.00014 -0.00023 -0.00021 -0.00017 -0.00012 -0.00011 -0.00005 -0.00022 -0.00021 -0.00028 -0.00028 -0.00019 -0.00018 -0.00015 -0.00016 0.00012 0.00022 -0.00034 -0.00009 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00006 -0.00003 -0.00005 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00007 -0.00006 0.00002 0.00002 0.00013 0.00004 0.00005 0.00003 -0.00002 -0.00005 -0.00005 0.00029 -0.00039 0.00010 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 -0.00001 -0.00006 0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00004 -0.00001 0.00009 -0.00011 0.00000 0.00011 -0.00009 -0.00001 0.00009 -0.00010 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00237 0.00109 -0.00001 -0.00029 -0.00014 -0.00001 0.00011 -0.00024 -0.00012 -0.00015 -0.00059 -0.00029 -0.00030 -0.00040 -0.00011 -0.00011 -0.00035 -0.00035 -0.00015 -0.00015 -0.00017 -0.00150 -0.00086 -0.00012 0.00098 0.00009 0.00006 -0.00004 0.00002 -0.00005 -0.00010 0.00035 -0.00009 -0.00009 -0.00022 -0.00026 0.00031 -0.00002 -0.00003 0.00000 0.00012 0.00004 -0.00012 -0.00028 -0.00091 -0.00082 0.00075 0.00069 0.00048 -0.00007 -0.00013 0.00007 -0.00006 0.00008 0.00011 -0.00049 0.00061 -0.00012 -0.00006 0.00016 -0.00025 -0.00004 -0.00006 -0.00001 -0.00003 0.00001 -0.00001 -0.00101 -0.00091 -0.00117 -0.00114 -0.00104 -0.00130 -0.00104 -0.00093 -0.00120 0.00073 0.00085 0.00069 0.00089 0.00100 0.00084 0.00075 0.00087 0.00071 0.00032 0.00117 -0.00046 0.00029 0.00114 -0.00050 0.00039 0.00124 -0.00040 0.00021 0.00001 0.00011 0.00018 -0.00002 0.00008 0.00024 0.00004 0.00013 0.00196 -0.00064 -0.00150 -0.00015 0.00042 -0.00035 -0.00059 -0.00030 -0.00055 -0.00048 -0.00033 -0.00013 -0.00010 0.00011 -0.00051 -0.00049 -0.00063 -0.00063 -0.00041 -0.00039 -0.00032 -0.00039 0.00115 0.00125 -0.00241 -0.00066 -0.00015 -0.00035 0.00038 0.00030 0.00057 0.00024 -0.00024 -0.00048 0.00074 0.00073 -0.00104 -0.00010 0.00015 0.00002 -0.00010 -0.00013 0.00017 -0.00110 -0.00102 -0.00099 0.00040 0.00042 0.00216 0.00032 0.00046 0.00004 0.00002 -0.00046 -0.00042 0.00154 -0.00221 0.00067 0.00000 -0.00075 0.00070 -0.00026 0.00006 -0.00022 0.00011 -0.00024 0.00009 -0.00028 -0.00121 0.00048 -0.00021 -0.00114 0.00055 -0.00060 -0.00153 0.00016 -0.00107 -0.00115 -0.00084 -0.00143 -0.00151 -0.00121 -0.00038 -0.00047 -0.00016 -0.00085 0.00086 -0.00252 -0.00049 0.00122 -0.00216 -0.00091 0.00081 -0.00258 0.00018 0.00071 0.00053 0.00012 0.00065 0.00046 0.00005 0.00058 0.00039 0.00433 0.00045 -0.00151 -0.00045 0.00028 -0.00036 -0.00048 -0.00054 -0.00066 -0.00062 -0.00093 -0.00043 -0.00040 -0.00028 -0.00062 -0.00060 -0.00098 -0.00098 -0.00056 -0.00054 -0.00049 -0.00188 0.00029 0.00113 -0.00142 -0.00056 -0.00009 -0.00039 0.00040 0.00025 0.00047 0.00059 -0.00033 -0.00057 0.00052 0.00048 -0.00073 -0.00011 0.00012 0.00002 0.00002 -0.00009 0.00005 -0.00138 -0.00192 -0.00182 0.00114 0.00110 0.00262 0.00025 0.00033 0.00011 -0.00004 -0.00038 -0.00031 0.00105 -0.00160 0.00055 -0.00006 -0.00059 0.00045 -0.00030 0.00000 -0.00023 0.00008 -0.00023 0.00009 -0.00129 -0.00212 -0.00069 -0.00135 -0.00218 -0.00075 -0.00164 -0.00247 -0.00104 -0.00033 -0.00030 -0.00016 -0.00055 -0.00051 -0.00037 0.00037 0.00041 0.00055 -0.00053 0.00204 -0.00299 -0.00020 0.00237 -0.00266 -0.00052 0.00205 -0.00298 0.00040 0.00073 0.00064 0.00030 0.00063 0.00054 0.00028 0.00061 0.00052 2.81115 2.65992 2.37543 2.60663 1.92146 1.91921 2.92310 2.92156 2.09756 2.09753 2.88964 2.09230 2.09230 2.91725 2.09575 2.09575 2.09036 2.09036 2.09078 2.09079 2.08889 2.00732 2.10264 2.06885 2.11170 1.96770 1.91389 1.91390 1.90481 1.90477 1.85534 1.94979 1.91695 1.91696 1.90557 1.90571 1.86694 1.96855 1.90499 1.90498 1.91339 1.91335 1.85510 1.86809 1.89873 1.89888 1.95593 1.95589 1.88503 1.93716 1.93712 1.94551 1.87810 1.88159 1.88161 2.17531 1.90832 2.19956 3.14014 -1.02625 1.02332 -0.00032 3.14150 -0.00012 -3.14147 3.14147 0.00011 3.14150 1.02433 -1.02433 1.01540 -1.10176 3.13276 -1.01563 -3.13280 1.10172 -3.14063 -1.00935 1.01133 -1.00942 1.12187 -3.14064 1.01134 -3.14056 -1.11988 -3.14071 1.06224 -1.06031 -1.01696 -3.09720 1.06343 1.01862 -1.06161 3.09901 -1.04379 1.04395 -3.14152 3.11285 -1.08260 1.01512 1.08272 -3.11273 -1.01501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001495 0.000209 0.005521 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.709450e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 7 9 9 9 21 22 5 6 10 11 7 12 13 8 14 15 16 17 18 19 20 1.4853 1.4073 1.2578 1.3796 1.0166 1.0158 1.5471 1.5463 1.1103 1.1103 1.5296 1.1074 1.1074 1.5439 1.1094 1.1093 1.1067 1.1067 1.1067 1.1067 1.1057 -DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 9 9 21 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 1 1 1 5 5 16 6 6 6 18 18 19 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 21 22 22 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 2 3 3 115.1189 120.4558 118.4713 121.0729 112.7731 109.6629 109.6812 109.1148 109.1212 106.2765 111.6812 109.8517 109.8664 109.1513 109.1619 107.0098 112.796 109.1408 109.1465 109.6282 109.6317 106.2862 107.1124 108.8995 108.9017 112.001 112.001 107.8541 110.9768 110.9703 111.4632 107.6098 107.8294 107.8259 124.5757 109.4305 125.9938 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0001|-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 = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 9 9 9 7 7 21 21 22 22 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 16 17 2 3 1 2 1 2 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 179.9203 -58.7663 58.6057 -0.0011 179.9948 0.0066 -179.9976 180.0057 0.0016 180.0687 58.8112 -58.6505 58.2559 -63.0016 179.5367 -58.0972 -179.3547 63.1836 -179.926 -57.8143 57.9539 -57.8041 64.3076 -179.9242 57.9242 -179.9641 -64.196 -179.9188 60.7453 -60.5803 -58.2559 -177.5918 61.0826 58.3927 -60.9432 177.7312 -59.8273 59.7721 -180.032 178.3357 -62.0648 58.131 62.0194 -178.3812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,8.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302014 0.000000 2.257274 2.299372 0.000000 3.757252 5.143375 6.008188 0.000000 2.394565 4.206985 4.641175 1.527064 0.000000 4.917439 6.572443 7.160067 1.528382 2.523209 0.000000 1.420857 2.709839 3.565476 2.523075 1.522137 3.879625 0.000000 6.234442 7.633479 8.491467 2.519975 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-0.00904 0.00229 0.00931 0.01377 0.01363 -0.01381 -0.00092 -0.01870 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 N 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 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 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 N 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|21 H 1S|2S|22 H 1S|2S 1.13224 0.85946 0.94345 0.85708 0.98600 1.19565 1.29544 0.13258 0.38736 0.46481 1.13245 0.85927 0.97080 0.83473 1.28853 1.05202 1.07073 0.43977 0.21806 0.39903 1.15905 0.83139 0.82264 0.70274 0.97360 0.97759 1.21342 0.19938 0.18821 0.55379 1.17426 0.81426 0.72608 0.59535 0.86511 0.88625 0.92550 0.04629 0.13297 0.18449 1.17424 0.81419 0.72591 0.60226 0.86259 0.88922 0.93420 0.04982 0.13634 0.20935 1.17426 0.81427 0.72670 0.58770 0.86245 0.88743 0.92572 0.04347 0.13606 0.20339 1.17433 0.81418 0.74763 0.59137 0.77093 0.86502 0.98388 0.01382 0.09253 0.22524 1.17422 0.81433 0.72649 0.67036 0.89326 0.90659 0.92370 0.16509 0.19441 0.23003 1.17446 0.81440 0.80183 0.10725 0.83052 0.87574 0.79230 0.11153 0.07819 0.14687 0.51812 0.28626 0.51802 0.28967 0.51686 0.27164 0.51666 0.27349 0.51924 0.27851 0.51919 0.27935 0.51825 0.26206 0.51824 0.26178 0.51545 0.27208 0.51545 0.27208 0.51605 0.26500 0.49126 0.18144 0.48945 0.17252 -0.3810 2.6232 -0.0044 2.6507 -47.6757 -57.9734 -55.4199 10.9193 -0.1612 -0.0628 6.0140 -4.2837 -1.7303 10.9193 -0.1612 -0.0628 102.9900 12.0713 0.2682 8.8839 45.0726 -0.5554 6.9507 -2.5297 -0.0601 -0.1881 -2541.5245 -227.8906 -85.5068 116.7647 -4.9759 27.1118 -0.1715 -0.4798 0.1303 -521.0005 -506.9711 -50.2333 -1.2722 -0.5147 -8.6735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,8.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360470 0.000000 2.275006 2.350548 0.000000 3.821800 5.234594 6.090248 0.000000 2.425470 4.267441 4.691552 1.547094 0.000000 5.001392 6.686290 7.262517 1.546305 2.576155 0.000000 1.485303 2.768961 3.637929 2.545937 1.529623 3.931226 0.000000 6.351597 7.778430 8.626602 2.573830 3.955654 1.543890 5.119751 0.000000 1.407331 1.257821 1.379603 4.978100 3.728479 6.285692 2.441593 7.549339 0.000000 4.133560 5.234317 6.326543 1.110331 2.186859 2.179068 2.780116 2.797440 5.141371 0.000000 4.133946 5.234330 6.327559 1.110296 2.187070 2.179125 2.779131 2.798474 5.141867 1.776690 0.000000 2.641147 4.661831 4.754747 2.187122 1.107421 2.817556 2.162769 4.255174 3.973410 2.542545 3.103588 0.000000 2.642445 4.663580 4.756787 2.187299 1.107407 2.816515 2.162895 4.255349 3.975240 3.103582 2.544227 1.780518 0.000000 5.110684 6.949677 7.306567 2.178679 2.799136 1.109351 4.219156 2.182867 6.437489 2.532803 3.093152 2.584635 3.135299 0.000000 5.112120 6.950380 7.308653 2.178745 2.800322 1.109340 4.219247 2.182905 6.438869 3.093166 2.532197 3.138959 2.584782 1.775255 0.000000 2.120320 2.714281 3.962491 2.829670 2.198375 4.269555 1.106692 5.293822 2.701056 3.159885 2.606799 3.101112 2.535749 4.798659 4.454753 0.000000 2.120347 2.712115 3.961862 2.828358 2.198372 4.269383 1.106689 5.292364 2.699906 2.606368 3.156054 2.536493 3.101230 4.456152 4.798628 1.789004 0.000000 6.579307 7.817872 8.830914 2.840188 4.280078 2.198108 5.277557 1.106688 7.695548 3.159762 2.611052 4.819613 4.478202 3.109150 2.548598 5.217800 5.513495 0.000000 6.577731 7.816632 8.828716 2.839655 4.278912 2.198023 5.276951 1.106684 7.693862 2.609332 3.160571 4.475905 4.818726 2.548748 3.109121 5.515527 5.215665 1.786216 0.000000 7.198546 8.772157 9.463935 3.537612 4.773658 2.203466 6.060932 1.105654 8.458643 3.814091 3.815135 4.943669 4.943528 2.530368 2.530759 6.282341 6.281310 1.787884 1.787841 0.000000 2.405697 3.244388 1.016643 6.143168 4.644559 7.147802 3.887346 8.593478 2.087753 6.479591 6.480871 4.568811 4.570736 7.100455 7.103016 4.345806 4.345754 8.870560 8.868109 9.344279 0.000000 3.219821 2.606058 1.015798 6.993890 5.645143 8.221191 4.485585 9.551199 2.066711 7.172788 7.173818 5.730668 5.732836 8.284175 8.286215 4.699290 4.698356 9.719811 9.717568 10.417195 1.769582 0.000000 6.4760611 0.4539961 0.4300282 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= 114 114 114 114 114 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 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= 3240 NPrTT= 16159 LenC2= 2977 LenP2D= 10334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.41D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.801864043970 -440.781741708445 0.020122335524 -441.000119002317 -0.218377293872 -440.963164241559 0.036954760758 -441.053651622032 -0.090487380472 -441.091971083317 -0.038319461286 -441.092367201639 -0.000396118322 -441.092440950593 -0.000073748954 -441.092445183898 -0.000004233305 -441.092561894467 -0.000116710569 -441.092561927170 -0.000000032702 -441.092561962732 -0.000000035563 -441.092561987732 -0.000000025000 -441.092561992625 -0.000000004893 -441.092561992645 -0.000000000021 -441.092561992649 -0.000000000004 -441.092561993 16 4.395175212493e+02 -1.929936177572e+03 5.997257903720e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055786. IVT= 60586 IEndB= 60586 NGot= 4160749568 MDV= 4137660692 LenX= 4137660692 LenY= 4137646795 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49909227e-01 1.03203681e+00 -1.73994607e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006519690 0.034137577 -0.000053764 0.004154354 -0.047557732 0.000128581 0.007020688 0.016197071 -0.000139628 0.002645306 0.006672613 -0.000422315 0.006522788 0.002160700 -0.000135770 -0.000283387 -0.004424753 0.000066536 -0.025087899 -0.012466239 0.000610946 -0.006152511 0.001565190 0.000207051 0.017714878 0.023388027 -0.000253975 -0.000816944 -0.005363251 0.005840242 -0.000635984 -0.005523554 -0.005764913 -0.000050094 0.003154116 0.006262061 -0.000296858 0.003060428 -0.006241794 0.001237242 0.005643871 0.005588454 0.001769412 0.005530096 -0.005490221 0.000264316 -0.007005120 -0.003871352 0.000542154 -0.007035056 0.003850371 -0.000772105 -0.004896265 -0.005382693 -0.001158935 -0.004953858 0.005304903 -0.007763752 0.002024744 -0.000176296 -0.004086534 0.002417176 0.000038426 -0.001285827 -0.006725781 0.000035150 0.047557732 0.009791343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -441.099495792231 -441.099650299790 -0.000154507560 -441.099622089948 0.000028209843 -441.099664168350 -0.000042078402 -441.099665630346 -0.000001461996 -441.099770692626 -0.000105062281 -441.099770703966 -0.000000011339 -441.099770749145 -0.000000045179 -441.099770768734 -0.000000019589 -441.099770775293 -0.000000006560 -441.099770775586 -0.000000000293 -441.099770775585 0.000000000001 -441.099770775581 0.000000000004 -441.099770776 13 4.389256374495e+02 -1.914860185730e+03 5.926207521610e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054032. IVT= 60586 IEndB= 60586 NGot= 4160749568 MDV= 4137660692 LenX= 4137660692 LenY= 4137646795 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.791819 -18.738809 -14.023604 -10.042919 -9.946137 -9.895083 -9.894088 -9.892169 -9.881602 -0.998577 -0.917749 -0.833839 -0.727869 -0.682376 -0.619257 -0.559508 -0.525434 -0.518960 -0.500431 -0.454108 -0.437368 -0.407128 -0.386761 -0.375535 -0.369759 -0.365938 -0.339152 -0.329883 -0.299452 -0.298134 -0.291837 -0.282300 -0.279091 -0.241425 -0.231973 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0.16328 -0.20493 0.00526 -0.42061 0.00030 0.03083 -0.05336 -0.67828 0.02743 -0.00135 0.05562 -0.24227 0.16151 -0.59472 -0.22235 -0.00515 0.14777 -0.00261 0.00750 0.00166 0.00189 0.00268 0.00271 -0.01242 0.00717 -0.00273 0.00004 0.00007 0.00033 0.00048 -0.00010 0.00048 0.00005 0.00010 0.00009 -0.00038 0.01618 0.00807 0.00513 -0.01103 0.02392 0.04655 0.02989 -0.00218 -0.07189 0.10045 -0.00007 -0.00007 -0.07936 0.00016 0.05201 -0.00288 -0.00002 -0.00171 0.01863 0.00001 0.01969 0.01456 0.00001 -0.00003 0.00000 -0.01590 0.00017 -0.87829 0.31604 -0.17962 -0.13712 0.64881 1.49868 -0.56795 -0.24180 0.00225 -0.58375 -0.30528 -0.00163 0.41097 -0.01075 0.14587 -0.00074 0.12905 -0.08666 0.00467 -0.24101 -0.38231 0.00144 -0.00107 -0.49865 0.00126 -0.11207 0.00028 0.03190 -0.04976 0.03668 -0.65986 0.00006 0.32703 -0.57781 0.00415 0.16283 0.05292 -0.06949 -0.11009 -0.07693 -0.00004 0.77879 -0.14572 -0.00023 -1.30454 1.37079 0.98949 -0.00160 0.54606 -0.61111 -0.41168 -1.27929 -0.57045 -0.08386 0.34293 -0.00658 0.52694 -0.00018 0.02973 -0.04057 -0.51571 0.02071 -0.00196 -0.01108 -0.15233 0.21782 0.96467 0.03164 -0.24625 -0.03736 -0.02439 -0.01165 0.00108 0.00801 0.01192 0.01311 -0.01694 -0.00429 -0.02226 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 N 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 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 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 N 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|21 H 1S|2S|22 H 1S|2S 1.13238 0.85935 0.94893 0.88670 0.96622 1.16559 1.29150 0.16810 0.39786 0.47798 1.13252 0.85921 0.97396 0.85000 1.28260 1.02735 1.07263 0.44835 0.22889 0.40916 1.15907 0.83139 0.82269 0.70928 0.97308 0.97518 1.20917 0.19990 0.18948 0.54929 1.17431 0.81428 0.72432 0.61280 0.85394 0.87895 0.91813 0.04754 0.13656 0.18362 1.17427 0.81422 0.72504 0.61558 0.85382 0.88323 0.93081 0.04996 0.13341 0.20438 1.17431 0.81429 0.72501 0.60642 0.85083 0.87952 0.91851 0.04486 0.13971 0.19651 1.17444 0.81416 0.74773 0.61643 0.75069 0.84821 0.97584 0.02001 0.09472 0.22314 1.17426 0.81437 0.72477 0.68534 0.88314 0.89937 0.91686 0.16553 0.19746 0.23037 1.17457 0.81442 0.80369 0.13098 0.81491 0.86381 0.77502 0.10730 0.06780 0.15722 0.51279 0.29789 0.51281 0.29785 0.51199 0.28068 0.51201 0.28066 0.51383 0.28998 0.51383 0.28991 0.51300 0.26386 0.51298 0.26384 0.51061 0.27896 0.51061 0.27898 0.51114 0.27169 0.48781 0.17784 0.48826 0.17268 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 O N C C C C C C H H H H H H H H H H H H H -0.294609 -0.284662 -0.618522 -0.344450 -0.384724 -0.349972 -0.265374 -0.691475 0.290282 0.189321 0.189345 0.207326 0.207329 0.196197 0.196256 0.223139 0.223175 0.210425 0.210410 0.217165 0.334352 0.339065 0.00000 -1.73286331e-01 1.01582621e+00 -4.10900048e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4404 2.5820 -0.0104 2.6193 -47.3095 -57.8860 -55.7529 11.3573 -0.0168 0.0404 6.3400 -4.2365 -2.1035 11.3573 -0.0168 0.0404 100.2276 11.8942 -0.0747 8.2767 45.8473 0.0108 6.3342 -2.7358 -0.0947 0.1170 -2606.4004 -233.5764 -86.6186 126.4878 -2.2551 28.2392 0.4158 -3.0218 0.1983 -539.5980 -525.6272 -51.4159 0.4865 -1.1695 -9.1692 0 -441.0997708 2.823E-9 4.154E-4 4.7136193,-3.1497548,-1.5638645,8.4438613,-0.012471,0.0300495 C01 [X(C6H13N1O2)] -0.1732863 1.0158262 -0.004109 @ 0.001074825 0.000860511 0.000000435 -0.000121836 0.001492223 -0.000003196 -0.000345977 -0.000514284 0.000003486 -0.000119244 -0.000208383 0.000020777 0.000185478 -0.000155440 0.000015302 0.000144422 0.000261380 0.000009235 -0.001099903 -0.001325579 0.000001288 0.000023663 -0.000103694 0.000000747 -0.000001108 -0.001696695 -0.000005906 0.000039143 0.000167499 -0.000161762 0.000038875 0.000172198 0.000135805 -0.000056479 0.000002257 -0.000148451 -0.000061058 0.000002562 0.000136154 -0.000016820 -0.000148824 -0.000158499 -0.000014301 -0.000136469 0.000159225 0.000081002 0.000344339 0.000100026 0.000081772 0.000345507 -0.000100140 -0.000038108 0.000120703 0.000149288 -0.000043401 0.000113954 -0.000147791 0.000105519 -0.000117455 -0.000005754 0.000202605 0.000195681 -0.000000388 -0.000059068 0.000328008 0.000000119 118.0697 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,8.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000069490 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,8.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3464.inp" -scrdir="/scratch/" chk=000069490-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 000069490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001694 0.000415 0.012096 0.004172 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.236263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 442.2140452910 116 268 116 36 36 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 0 118.0697 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,8.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360469 0.000000 2.275006 2.350547 0.000000 3.821800 5.234594 6.090247 0.000000 2.425469 4.267440 4.691551 1.547094 0.000000 5.001392 6.686290 7.262517 1.546305 2.576155 0.000000 1.485303 2.768961 3.637928 2.545938 1.529623 3.931226 0.000000 6.351597 7.778429 8.626602 2.573830 3.955654 1.543890 5.119752 0.000000 1.407331 1.257821 1.379602 4.978101 3.728478 6.285692 2.441593 7.549339 0.000000 4.133560 5.234316 6.326543 1.110331 2.186859 2.179068 2.780117 2.797440 5.141371 0.000000 4.133946 5.234330 6.327559 1.110295 2.187070 2.179125 2.779131 2.798474 5.141868 1.776691 0.000000 2.641147 4.661831 4.754747 2.187122 1.107421 2.817556 2.162769 4.255174 3.973410 2.542545 3.103588 0.000000 2.642446 4.663580 4.756787 2.187299 1.107408 2.816514 2.162895 4.255349 3.975240 3.103582 2.544227 1.780518 0.000000 5.110684 6.949677 7.306568 2.178680 2.799137 1.109351 4.219157 2.182867 6.437490 2.532802 3.093152 2.584635 3.135300 0.000000 5.112120 6.950379 7.308652 2.178745 2.800323 1.109340 4.219247 2.182905 6.438870 3.093166 2.532196 3.138959 2.584782 1.775256 0.000000 2.120320 2.714281 3.962491 2.829670 2.198375 4.269555 1.106692 5.293822 2.701056 3.159885 2.606800 3.101112 2.535750 4.798660 4.454753 0.000000 2.120347 2.712114 3.961862 2.828358 2.198372 4.269383 1.106689 5.292364 2.699907 2.606368 3.156054 2.536494 3.101230 4.456153 4.798628 1.789004 0.000000 6.579306 7.817871 8.830914 2.840187 4.280078 2.198108 5.277557 1.106688 7.695547 3.159762 2.611051 4.819612 4.478201 3.109150 2.548597 5.217800 5.513495 0.000000 6.577730 7.816632 8.828715 2.839655 4.278912 2.198023 5.276951 1.106685 7.693863 2.609331 3.160571 4.475905 4.818726 2.548748 3.109121 5.515527 5.215665 1.786216 0.000000 7.198545 8.772156 9.463934 3.537611 4.773658 2.203466 6.060932 1.105653 8.458643 3.814091 3.815135 4.943669 4.943528 2.530368 2.530759 6.282341 6.281310 1.787884 1.787841 0.000000 2.405697 3.244388 1.016643 6.143168 4.644559 7.147802 3.887346 8.593478 2.087753 6.479591 6.480871 4.568812 4.570737 7.100456 7.103017 4.345806 4.345755 8.870559 8.868109 9.344278 0.000000 3.219821 2.606058 1.015798 6.993889 5.645142 8.221191 4.485584 9.551198 2.066710 7.172788 7.173818 5.730668 5.732836 8.284175 8.286215 4.699289 4.698356 9.719810 9.717568 10.417194 1.769582 0.000000 C6H13NO2 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 0 118.0697 AuxInfo=1/0/N:8,6,4,5,7,9,3,2,1/CRV:6.3,8.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 6.4760622 0.4539962 0.4300282 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= 3240 NPrTT= 16159 LenC2= 2977 LenP2D= 10334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.41D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -440.820656330526 -440.764099590168 0.056556740358 -440.991621126037 -0.227521535869 -440.964262015538 0.027359110499 -441.063867192574 -0.099605177036 -441.098484757091 -0.034617564516 -441.099528108045 -0.001043350954 -441.099651656498 -0.000123548453 -441.099663736777 -0.000012080279 -441.099771423952 -0.000107687175 -441.099770808582 0.000000615370 -441.099771557111 -0.000000748529 -441.099771562261 -0.000000005150 -441.099771567424 -0.000000005163 -441.099771567517 -0.000000000093 -441.099771567532 -0.000000000015 -441.099771567528 0.000000000004 -441.099771568 17 4.389256261970e+02 -1.914860192975e+03 5.926207499191e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24053996. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24048233. 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= 6786 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= 4.17D-15 1.45D-09 XBig12= 8.88D+01 4.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 4.80D+01 2.62D+00. 66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 4.27D-01 1.57D-01. 64 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 1.87D-04 1.81D-03. 29 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 1.23D-08 1.89D-05. 3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 1.28D-12 2.05D-07. 1 vectors produced by pass 6 Test12= 4.17D-15 1.45D-09 XBig12= 2.62D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 295 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.138 -2.714 75.606 -0.015 0.005 57.801 130.949 -1.345 140.542 -0.034 0.013 93.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467.900S Sat Jun 3 11:48:37 2017 -18.79182 -18.73881 -14.02360 -10.04292 -9.94614 -9.89508 -9.89409 -9.89217 -9.88160 -0.99858 -0.91775 -0.83384 -0.72787 -0.68238 -0.61926 -0.55951 -0.52543 -0.51896 -0.50043 -0.45411 -0.43737 -0.40713 -0.38676 -0.37554 -0.36976 -0.36594 -0.33915 -0.32988 -0.29945 -0.29813 -0.29184 -0.28230 -0.27909 -0.24143 -0.23197 -0.22086 -0.00048 0.04362 0.08043 0.08751 0.08901 0.10509 0.11372 0.13571 0.14507 0.14613 0.15958 0.16464 0.17738 0.18189 0.18295 0.19762 0.20401 0.21969 0.23919 0.24168 0.24982 0.25933 0.26366 0.27511 0.27629 0.30221 0.30833 0.33194 0.33366 0.34295 0.36045 0.36455 0.39190 0.42384 0.43892 0.45741 0.45934 0.48760 0.49830 0.50980 0.53262 0.53311 0.59669 0.68275 0.71636 0.77429 0.80702 0.82480 0.83839 0.85548 0.90277 0.90716 0.93180 0.95937 0.99112 0.99244 1.00640 1.00846 1.07414 1.08203 1.13171 1.13332 1.13451 1.14857 1.16351 1.20211 1.30456 1.35828 1.45265 1.64369 1.71800 22.35093 22.48019 22.56019 22.61530 22.65639 22.66988 31.44234 41.51451 41.53283 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 O N C C C C C C H H H H H H H H H H H H H -0.294610 -0.284663 -0.618519 -0.344453 -0.384723 -0.349963 -0.265372 -0.691478 0.290278 0.189321 0.189345 0.207325 0.207329 0.196196 0.196255 0.223139 0.223174 0.210424 0.210410 0.217165 0.334354 0.339064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.294610 -0.284663 0.054899 0.034214 0.029932 0.042488 0.180940 -0.053478 0.290278 0.00000 -1.58680493e-01 -1.01822464e+00 -3.19312127e-04 1.06137618e+02 -2.71439163e+00 7.56062219e+01 -1.47755892e-02 4.89465833e-03 5.78013131e+01 0.0006 0.0007 0.0011 4.2669 9.0227 29.6310 41.3266 66.8639 75.5551 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 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