Gaussian 09 GINC-KIMIK2024 CBGUSER 000138415 EM64L-G09RevD.01 12-Jul-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 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C2C2HHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s7;s6;s1;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21142.inp" -scrdir="/scratch/" chk=000138415.chk nprocshared=4 mem=7GB #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 000138415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 4 4 5 5 6 6 7 8 9 3 14 3 4 8 5 6 10 7 11 7 13 12 9 15 1.3638 0.9725 1.3951 1.3949 1.4309 1.3949 1.3949 1.0876 1.3949 1.0869 1.3948 1.0862 1.086 1.2007 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 2 2 2 6 3 3 7 4 4 7 5 5 6 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 14 4 8 8 2 5 5 6 10 10 7 11 11 7 13 13 6 12 12 109.1296 119.9896 120.8618 119.1486 121.2226 118.783 119.9944 120.0037 120.9338 119.0624 120.0126 120.8294 119.158 120.0084 120.0054 119.9862 119.9913 120.0141 119.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 2 8 2 8 8 9 8 9 9 15 9 15 1 14 1 14 -1 -1 -2 -2 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9882 180.0095 180.0 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 14 14 4 4 8 8 3 3 8 8 1 1 2 2 2 2 10 10 3 3 11 11 4 4 13 13 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 2 5 1 5 1 5 6 10 6 10 7 11 7 11 7 13 7 13 6 12 6 12 5 12 5 12 -179.9997 0.0053 -179.995 0.0 0.0192 -179.9858 0.0 -179.9953 179.9861 -0.0092 179.9951 -0.0001 0.0 -179.9952 0.0 179.9939 179.9953 -0.0107 0.0 -179.9953 179.9953 0.0 0.0 179.9953 -179.9939 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2145 LenP2D= 8135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.15D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02171 0.03308 0.04725 0.07856 0.14911 0.16000 0.16001 0.16007 0.16989 0.21317 0.22174 0.22789 0.24989 0.25217 0.35011 0.35201 0.35263 0.35296 0.37708 0.38059 0.41892 0.42460 0.44471 0.46471 0.46750 0.47428 0.52626 0.54256 1.04981 RFO step: Lambda=-2.11918880D-05 EMin= 5.66391962D-03 1 2 3 0.00152058 0.00000126 0.00000000 0.00000125 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.64271 1.87031 2.69919 2.69038 2.70922 2.67390 2.66360 2.06933 2.66653 2.07569 2.67574 2.06858 2.07007 2.33516 2.03082 1.93087 2.06150 2.11407 2.10761 2.03792 2.13850 2.10676 2.11788 2.06155 2.10375 2.09481 2.09154 2.09683 2.08813 2.09475 2.10030 2.09729 2.08560 2.10030 3.16921 3.12248 3.14162 3.14188 -3.14154 0.00004 -3.14158 0.00002 -0.00002 3.14158 -0.00001 3.14158 -3.14158 0.00001 3.14159 -0.00001 -0.00001 3.14157 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14157 -3.14158 -0.00001 0.00000 -3.14157 3.14159 0.00001 0.00180 0.00018 -0.00020 0.00004 -0.00044 -0.00051 0.00000 -0.00019 0.00041 -0.00034 -0.00114 -0.00016 -0.00015 -0.00166 -0.00039 0.00086 -0.00014 -0.00004 0.00018 0.00054 -0.00044 -0.00010 0.00008 0.00006 -0.00014 0.00019 0.00003 -0.00021 0.00007 0.00013 -0.00020 -0.00010 0.00021 -0.00012 0.00001 0.00013 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00343 0.00044 -0.00019 0.00005 -0.00136 -0.00149 -0.00026 -0.00045 0.00069 -0.00095 -0.00241 -0.00045 -0.00042 -0.00160 -0.00092 0.00441 -0.00076 0.00001 0.00074 0.00155 -0.00161 0.00006 0.00037 0.00003 -0.00039 0.00049 0.00024 -0.00074 0.00027 0.00079 -0.00106 -0.00043 0.00108 -0.00065 -0.00070 0.00260 -0.00012 -0.00115 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00343 0.00044 -0.00019 0.00005 -0.00136 -0.00149 -0.00025 -0.00045 0.00069 -0.00095 -0.00241 -0.00045 -0.00042 -0.00160 -0.00092 0.00442 -0.00075 0.00001 0.00074 0.00156 -0.00161 0.00005 0.00037 0.00003 -0.00040 0.00050 0.00024 -0.00074 0.00026 0.00079 -0.00106 -0.00043 0.00108 -0.00065 -0.00071 0.00254 -0.00012 -0.00115 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 2.64614 1.87075 2.69900 2.69043 2.70786 2.67241 2.66335 2.06888 2.66722 2.07474 2.67333 2.06813 2.06966 2.33356 2.02989 1.93529 2.06075 2.11408 2.10836 2.03948 2.13690 2.10681 2.11825 2.06158 2.10336 2.09531 2.09178 2.09609 2.08839 2.09555 2.09924 2.09686 2.08667 2.09965 3.16850 3.12502 3.14151 3.14073 -3.14157 0.00004 -3.14159 -0.00001 0.00000 3.14158 0.00001 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001804 0.000394 0.007190 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059606e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 4 4 5 5 6 6 7 8 9 3 14 3 4 8 5 6 10 7 11 7 13 12 9 15 1.3985 0.9897 1.4284 1.4237 1.4337 1.415 1.4095 1.095 1.4111 1.0984 1.4159 1.0946 1.0954 1.2357 1.0747 -DE/DX = 0.0018|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0017|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 3 4 1 1 2 2 2 6 3 3 7 4 4 7 5 5 6 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 14 4 8 8 2 5 5 6 10 10 7 11 11 7 13 13 6 12 12 110.6309 118.1151 121.1275 120.7574 116.7644 122.5273 120.7083 121.3458 118.1181 120.5361 120.0241 119.8366 120.1394 119.6409 120.0206 120.3385 120.1658 119.4958 120.3384 -DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 A20 A21 A22 2 8 2 8 9 8 9 15 9 1 14 1 -1 -1 -2 181.5822 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 178.9049 180.0017 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 14 14 4 4 8 8 3 3 8 8 1 1 2 2 2 2 10 10 3 3 11 11 4 4 13 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 2 5 1 5 1 5 6 10 6 10 7 11 7 11 7 13 7 13 6 12 6 12 5 12 5 -179.9971 0.0023 -179.9995 0.0011 -0.0013 179.9992 -0.0008 -180.001 -179.999 0.0008 179.9999 -0.0006 -0.0007 -180.0012 0.0002 180.0007 -179.9996 0.0008 0.0001 179.999 -179.9994 -0.0005 0.0001 -179.9987 179.9997 -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 0 112.08500000000001 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C2C2HHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s7;s6;s1;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.403867 0.000000 1.363782 1.395070 0.000000 3.670660 1.394937 2.416090 0.000000 2.374355 2.416114 1.394897 2.789649 0.000000 4.153362 2.416130 2.789790 1.394917 2.415791 0.000000 3.651502 2.790020 2.416172 2.416031 1.394881 1.394757 0.000000 2.836685 1.430883 2.457969 2.436735 3.731542 3.717659 4.220797 0.000000 3.620693 2.631589 3.554959 3.528081 4.885681 4.866218 5.421458 1.200706 0.000000 4.563939 2.165257 3.407934 1.087560 3.877104 2.145329 3.395173 2.669807 3.512143 0.000000 2.621667 3.406596 2.163534 3.876417 1.086851 3.395002 2.145744 4.618001 5.713367 4.963798 0.000000 4.525975 3.876030 3.400374 3.400130 2.154207 2.153889 1.086009 5.306794 6.507442 4.289271 2.467668 0.000000 5.239502 3.400446 3.875952 2.154273 3.400034 1.086162 2.153926 4.589163 5.673641 2.466402 4.289564 2.480528 0.000000 0.972470 3.201034 1.916985 4.333072 2.373620 4.553384 3.763485 3.796210 4.589667 5.309616 2.190083 4.460840 5.619998 0.000000 4.473400 3.696524 4.571677 4.542494 5.924778 5.902342 6.486368 2.265641 1.064935 4.400832 6.715013 7.572343 6.668973 5.420136 0.000000 2.9312173 1.5160391 0.9992318 -9.91169 -9.90339 -9.90318 -9.89274 -0.99986 -0.79746 -0.72030 -0.68565 -0.66387 -0.58387 -0.57131 -0.51404 -0.48671 -0.45340 -0.43425 -0.41328 -0.39671 -0.38075 -0.34983 -0.32798 -0.30736 -0.30458 -0.27935 -0.24251 -0.22256 -0.19902 -0.05731 -0.03160 0.02116 0.03544 0.04826 0.09281 0.11247 0.13150 0.13298 0.14248 0.14571 0.16981 0.18586 0.20455 0.23136 0.24045 0.25869 0.27043 0.27927 0.29353 0.32535 0.32974 0.34809 0.35261 0.35944 0.37602 0.38027 0.39209 0.40000 0.40966 0.42227 0.42925 0.43541 0.47052 0.48814 0.50184 0.50599 0.53815 0.57322 0.62346 0.64292 0.66693 0.71841 0.73261 0.73355 0.77339 0.84349 0.89124 0.92141 0.92841 0.94200 0.97062 0.98929 1.05208 1.07507 1.12336 1.14396 1.20277 1.27099 1.36060 1.45030 1.72006 22.24062 22.48284 22.56463 22.58066 22.66819 22.69150 22.78804 22.79814 41.51684 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 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 -18.79982 -9.97526 -9.92968 -9.91296 -9.91181 -9.91169 -9.90339 -9.90318 -9.89274 -0.99986 -0.79746 -0.72030 -0.68565 -0.66387 -0.58387 -0.57131 -0.51404 -0.48671 -0.45340 -0.43425 -0.41328 -0.39671 -0.38075 -0.34983 -0.32798 -0.30736 -0.30458 -0.27935 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-0.00016 -0.00017 -0.00218 0.00064 0.00071 -0.00061 0.00476 0.00063 0.00072 0.00731 -0.00795 0.01053 0.00040 0.01834 -0.00514 0.00968 -0.00559 0.04979 0.11812 -0.00290 0.05400 0.03733 0.00001 0.02638 -0.00568 0.00002 0.01662 0.00000 0.00109 0.00001 0.00000 -0.00001 0.00001 -0.03631 -0.01431 -0.00007 0.33589 -0.50190 -0.16396 -0.00014 0.12000 -0.32659 -1.04502 -0.38914 -0.94197 0.74624 0.31957 -0.00007 0.00726 -0.10502 0.00024 0.00010 -0.74849 -1.43064 0.00037 0.59244 -1.18475 0.26744 -0.00020 0.06789 -0.00040 0.02714 0.54867 -0.41244 -0.35221 0.00033 1.50352 0.00375 -2.18659 0.90543 -0.01570 -0.56505 -0.08496 0.30796 -0.50387 0.00207 1.37068 0.23600 1.13736 1.45290 0.86645 0.72257 0.26263 1.10165 -0.97497 0.34537 0.13437 0.62526 0.42989 0.19064 -3.46622 0.24189 0.05206 -0.06242 -0.07083 0.06495 -0.11518 -0.00558 0.11515 -0.05624 -0.14333 0.00325 1 O 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 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 1 O 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 1.13224 0.85948 0.94849 0.87973 1.18712 0.98429 1.31123 0.39143 0.18487 0.51474 1.17421 0.81393 0.75614 0.38418 0.90012 0.92931 0.84426 -0.00838 -0.18288 0.22870 1.17436 0.81386 0.77587 0.29066 0.91455 0.84076 0.81510 0.03334 -0.03352 0.18682 1.17437 0.81399 0.75579 0.53505 0.93150 0.93913 0.75396 0.07223 0.15001 0.23294 1.17428 0.81414 0.74662 0.51729 0.90979 0.93675 0.81489 0.04710 0.18810 0.27919 1.17434 0.81418 0.75262 0.50611 0.92502 0.93412 0.77852 0.02075 0.09131 0.24790 1.17439 0.81413 0.75829 0.50010 0.94855 0.91910 0.75258 0.14321 -0.03024 0.23262 1.17448 0.81375 0.76515 0.19210 0.96919 0.81141 0.80609 -0.05847 0.16961 0.17498 1.17449 0.81407 0.74244 0.52497 0.99159 0.79735 0.79424 0.16259 0.24839 0.23122 0.51697 0.22403 0.51827 0.25946 0.51984 0.24558 0.51952 0.24384 0.49296 0.14927 0.50382 0.21709 -2.1535 -0.8529 -0.0001 2.3163 -44.7496 -42.0242 -55.9923 4.1956 -0.0004 0.0008 2.8391 5.5645 -8.4036 4.1956 -0.0004 0.0008 20.9877 -19.9295 0.0023 -14.1499 7.6706 0.0005 3.1209 -1.7444 0.0003 -0.0002 -732.8715 -366.3434 -60.4492 21.0072 -0.0024 9.3304 0.0044 0.0007 -0.0009 -242.9302 -192.8219 -98.2702 0.0013 -0.0015 -1.3321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C2C2HHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s7;s6;s1;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.407263 0.000000 1.398462 1.428350 0.000000 3.703945 1.423687 2.446149 0.000000 2.466943 2.471134 1.414967 2.822104 0.000000 4.228160 2.470104 2.830578 1.409517 2.450302 0.000000 3.744042 2.850432 2.447712 2.442481 1.411065 1.415940 0.000000 2.799312 1.433656 2.492531 2.483925 3.786301 3.779647 4.284075 0.000000 3.613452 2.669114 3.631679 3.599153 4.980693 4.954872 5.519326 1.235711 0.000000 4.571147 2.166907 3.432266 1.095043 3.917072 2.180433 3.440045 2.686169 3.540790 0.000000 2.722827 3.463666 2.180631 3.920511 1.098407 3.446372 2.180379 4.670487 5.806608 5.015467 0.000000 4.632858 3.945849 3.437044 3.438088 2.170990 2.184441 1.095436 5.379500 6.614761 4.351167 2.501932 0.000000 5.322670 3.458263 3.925220 2.174597 3.443434 1.094647 2.183787 4.656848 5.763253 2.513556 4.352521 2.522167 0.000000 0.989727 3.249770 1.977528 4.420424 2.522163 4.693818 3.923102 3.784231 4.590798 5.373220 2.351866 4.638980 5.774315 0.000000 4.470130 3.743769 4.657255 4.624716 6.029019 6.001153 6.593976 2.310268 1.074661 4.442706 6.816545 7.689410 6.768812 5.413200 0.000000 2.8930282 1.4571929 0.9690772 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2143 LenP2D= 8092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.66D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.936254279459 -382.989566810402 -0.053312530943 -383.071088193300 -0.081521382898 -383.076787838572 -0.005699645273 -383.083395180134 -0.006607341561 -383.084494352367 -0.001099172233 -383.084567887936 -0.000073535569 -383.084571295896 -0.000003407960 -383.084572139445 -0.000000843549 -383.084594056137 -0.000021916692 -383.084594108797 -0.000000052660 -383.084594116256 -0.000000007459 -383.084594128804 -0.000000012549 -383.084594130041 -0.000000001237 -383.084594130121 -0.000000000081 -383.084594130134 -0.000000000013 -383.084594130137 -0.000000000003 -383.084594130 17 3.817108373376e+02 -1.656251659226e+03 5.095872281867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14784338. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.47261026e-01 -3.35551123e-01 -2.48239753e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.030019123 -0.007211489 -0.000001322 0.033397651 0.005669908 -0.000023761 -0.018714213 -0.003695987 0.000007696 -0.010722053 0.012872582 -0.000004497 -0.012858503 0.000781761 0.000002831 -0.005614770 0.013362116 0.000009498 -0.010557183 -0.002989121 0.000002275 -0.061686059 -0.008636452 0.000020174 0.062233336 0.006017309 -0.000003080 0.005474628 0.001935601 0.000002568 -0.002197780 -0.007762812 -0.000002215 -0.006213322 -0.000947527 -0.000003026 -0.003274873 0.004923224 -0.000003977 -0.005584886 -0.014725567 -0.000001333 0.006298903 0.000406453 -0.000001830 0.062233336 0.015980384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -383.092638465734 -383.092639375218 -0.000000909484 -383.092659559108 -0.000020183890 -383.092659167697 0.000000391411 -383.092659656947 -0.000000489250 -383.092659675512 -0.000000018565 -383.092659685195 -0.000000009683 -383.092659686467 -0.000000001271 -383.092659686497 -0.000000000030 -383.092659686502 -0.000000000005 -383.092659687 10 3.810923206892e+02 -1.644040877374e+03 5.038839855638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14783656. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 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 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 -18.801351 -9.980624 -9.936028 -9.919369 -9.918845 -9.916998 -9.911908 -9.910018 -9.901360 -0.982064 -0.787402 -0.715178 -0.681366 -0.657555 -0.577253 -0.568997 -0.506081 -0.486495 -0.451454 -0.428260 -0.410787 -0.393013 -0.370653 -0.350119 -0.327004 -0.307384 -0.301693 -0.276351 -0.238388 -0.221297 -0.197782 -0.064061 -0.036402 0.009284 0.028808 0.038936 0.086516 0.105407 0.122045 0.129530 0.138921 0.142649 0.160418 0.173295 0.196650 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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 1.13232 0.85942 0.95105 0.89578 1.16595 0.97532 1.31191 0.39977 0.19560 0.52177 1.17427 0.81398 0.75387 0.42061 0.89012 0.91598 0.83388 -0.02479 -0.18007 0.23451 1.17446 0.81389 0.77348 0.34862 0.89895 0.81953 0.80543 0.02771 -0.01674 0.19846 1.17442 0.81401 0.75564 0.55126 0.92226 0.92806 0.74838 0.06899 0.14745 0.23855 1.17432 0.81418 0.74566 0.52669 0.89571 0.93099 0.80919 0.04374 0.16378 0.28035 1.17438 0.81421 0.75231 0.52012 0.91511 0.92627 0.77451 0.02600 0.08933 0.25140 1.17443 0.81417 0.75807 0.51711 0.94079 0.90780 0.74877 0.13755 -0.03407 0.23829 1.17451 0.81384 0.76519 0.23288 0.95540 0.80264 0.79846 -0.07240 0.17839 0.18150 1.17453 0.81413 0.74553 0.53921 0.97594 0.78806 0.78432 0.15556 0.25572 0.24031 0.51389 0.23456 0.51267 0.26700 0.51529 0.25487 0.51504 0.25261 0.48433 0.15919 0.49854 0.22303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C H H H H H H -0.408899 0.167641 0.156209 -0.349037 -0.384610 -0.243655 -0.202921 0.169607 -0.473326 0.251553 0.220333 0.229843 0.232355 0.356483 0.278424 0.00000 -8.22281669e-01 -3.74470385e-01 1.04120197e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0900 -0.9518 0.0003 2.2966 -44.3847 -41.5166 -56.5711 3.7970 0.0014 0.0005 3.1061 5.9742 -9.0803 3.7970 0.0014 0.0005 22.4759 -23.4196 0.0051 -13.1647 8.0787 0.0076 3.2933 -1.8612 0.0008 0.0004 -752.3434 -363.0640 -61.7573 25.5580 0.0303 7.2896 0.0017 0.0096 -0.0026 -250.5475 -201.3868 -100.5274 0.0025 0.0037 -0.0447 0 -383.0926597 7.359E-9 5.518E-4 2.309346,4.4416583,-6.7510044,2.8229435,0.0010196,0.0003915 C01 [X(C8H6O1)] -0.8222817 -0.3744704 0.0001041 @ 0.000211217 -0.001461583 -0.000000280 0.000285081 0.000062729 0.000000553 -0.000733939 0.001994351 -0.000001878 0.000047333 -0.000017424 -0.000000263 0.000917369 -0.000589817 -0.000000086 -0.000380991 -0.000738826 -0.000000115 -0.000164447 0.001086577 -0.000001382 0.001223242 0.000096133 0.000000637 -0.001263132 -0.000232130 0.000006393 -0.000174795 -0.000126454 -0.000000418 0.000050139 0.000351121 0.000000454 0.000140855 0.000165405 0.000000722 -0.000054932 -0.000222454 0.000000318 0.000288118 -0.000407298 0.000000409 -0.000391115 0.000039671 -0.000005063 112.08500000000001 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C2C2HHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s7;s6;s1;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138415 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C8H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C2C2HHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s7;s6;s1;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3804.inp" -scrdir="/scratch/" chk=000138415-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 000138415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.001998 0.000553 0.006300 0.001751 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.179274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 375.9718852733 102 240 102 31 31 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C2C2HHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s7;s6;s1;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.407264 0.000000 1.398463 1.428350 0.000000 3.703946 1.423686 2.446149 0.000000 2.466943 2.471134 1.414966 2.822105 0.000000 4.228160 2.470104 2.830577 1.409518 2.450302 0.000000 3.744042 2.850432 2.447713 2.442482 1.411065 1.415940 0.000000 2.799312 1.433657 2.492531 2.483925 3.786301 3.779647 4.284076 0.000000 3.613452 2.669115 3.631680 3.599153 4.980693 4.954873 5.519327 1.235712 0.000000 4.571148 2.166907 3.432267 1.095043 3.917072 2.180433 3.440046 2.686169 3.540791 0.000000 2.722828 3.463666 2.180631 3.920511 1.098407 3.446372 2.180378 4.670487 5.806608 5.015467 0.000000 4.632858 3.945848 3.437044 3.438089 2.170991 2.184440 1.095436 5.379500 6.614761 4.351167 2.501932 0.000000 5.322671 3.458262 3.925220 2.174597 3.443434 1.094647 2.183787 4.656847 5.763253 2.513557 4.352520 2.522166 0.000000 0.989727 3.249770 1.977528 4.420424 2.522163 4.693817 3.923102 3.784231 4.590798 5.373220 2.351866 4.638980 5.774314 0.000000 4.470130 3.743769 4.657255 4.624716 6.029019 6.001153 6.593977 2.310268 1.074661 4.442706 6.816545 7.689410 6.768812 5.413200 0.000000 C8H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C2C2HHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s7;s6;s1;s9;/rC:;;;;;;;;;;;;;;; 2.8930278 1.4571927 0.9690771 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= 2211 NPrTT= 11532 LenC2= 2143 LenP2D= 8092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.66D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.956616121635 -383.000288093581 -0.043671971946 -383.076516025203 -0.076227931622 -383.082858535420 -0.006342510217 -383.090671076313 -0.007812540893 -383.092467590356 -0.001796514043 -383.092598341728 -0.000130751372 -383.092601997335 -0.000003655606 -383.092603189703 -0.000001192368 -383.092663290397 -0.000060100695 -383.092663356433 -0.000000066035 -383.092663365944 -0.000000009511 -383.092663386412 -0.000000020468 -383.092663388516 -0.000000002104 -383.092663388621 -0.000000000105 -383.092663388632 -0.000000000011 -383.092663388640 -0.000000000009 -383.092663389 17 3.810923193660e+02 -1.644040817688e+03 5.038839496600e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14783824. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14776682. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.59D-15 2.08D-09 XBig12= 4.03D+02 1.41D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.59D-15 2.08D-09 XBig12= 9.39D+01 2.41D+00. 45 vectors produced by pass 2 Test12= 4.59D-15 2.08D-09 XBig12= 1.66D+00 2.68D-01. 45 vectors produced by pass 3 Test12= 4.59D-15 2.08D-09 XBig12= 8.98D-04 6.68D-03. 35 vectors produced by pass 4 Test12= 4.59D-15 2.08D-09 XBig12= 1.61D-07 4.87D-05. 6 vectors produced by pass 5 Test12= 4.59D-15 2.08D-09 XBig12= 6.64D-12 3.27D-07. 1 vectors produced by pass 6 Test12= 4.59D-15 2.08D-09 XBig12= 7.43D-16 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.495 4.277 90.388 0.003 0.000 34.557 308.438 7.009 181.672 0.008 -0.001 47.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT294.100S 2017-07-12T15:18:50.000+02:00 -18.80135 -9.98062 -9.93603 -9.91937 -9.91884 -9.91700 -9.91191 -9.91002 -9.90136 -0.98206 -0.78740 -0.71518 -0.68137 -0.65756 -0.57725 -0.56900 -0.50608 -0.48650 -0.45145 -0.42826 -0.41079 -0.39301 -0.37065 -0.35012 -0.32700 -0.30738 -0.30169 -0.27635 -0.23839 -0.22130 -0.19778 -0.06406 -0.03640 0.00928 0.02881 0.03893 0.08652 0.10541 0.12205 0.12953 0.13892 0.14265 0.16042 0.17329 0.19665 0.22308 0.23409 0.26150 0.26624 0.27420 0.29532 0.32245 0.32667 0.33592 0.35014 0.35388 0.36738 0.37604 0.39161 0.39233 0.40514 0.41746 0.42023 0.43123 0.45287 0.48498 0.49725 0.50409 0.52552 0.55435 0.60482 0.62115 0.65952 0.70174 0.72132 0.72820 0.76683 0.83459 0.86523 0.90204 0.92534 0.93137 0.96600 0.98548 1.05020 1.08078 1.12074 1.14661 1.18892 1.26206 1.32457 1.44054 1.70883 22.23658 22.47569 22.55611 22.57190 22.65322 22.67599 22.75943 22.77352 41.50981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C H H H H H H -0.408895 0.167689 0.156166 -0.349061 -0.384586 -0.243650 -0.202927 0.169581 -0.473308 0.251553 0.220336 0.229847 0.232353 0.356483 0.278419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.052412 0.167689 0.156166 -0.097508 -0.164250 -0.011297 0.026920 0.169581 -0.194888 0.00000 8.10557160e-01 3.99202755e-01 1.03613520e-04 1.41494702e+02 4.27674352e+00 9.03883913e+01 2.56397933e-03 -4.67279049e-04 3.45571065e+01 -10.9973 0.0006 0.0008 0.0011 13.5226 16.0381 128.9870 136.7529 226.7236 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 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 128.9658 136.7442 226.7077 350.1096 364.3601 375.5168 445.0288 481.3142 536.4447 566.9339 573.4323 612.8783 650.0693 716.3118 736.5335 757.6600 824.6110 850.3510 939.0793 976.6857 1035.1962 1074.3206 1154.6431 1172.9441 1207.6563 1255.5558 1288.5173 1384.2107 1431.6105 1490.9054 1589.0590 1606.6195 2129.8351 3111.0973 3139.3488 3151.6321 3171.5034 3426.3027 3577.9305 4.3208 4.3663 4.4499 5.2604 1.1421 3.6745 8.1591 3.5040 5.4164 4.0946 7.4650 1.2415 1.2388 5.4652 3.8442 1.2690 6.3940 1.4413 1.3740 1.3233 2.2399 2.3447 1.2334 1.0613 2.9595 2.6145 1.4794 6.3420 2.4265 2.6087 6.2055 6.6000 6.2793 1.0889 1.0874 1.0939 1.1005 1.1557 1.0659 0.0423 0.0481 0.1348 0.3799 0.0893 0.3053 0.9521 0.4783 0.9184 0.7754 1.4463 0.2748 0.3084 1.6522 1.2287 0.4292 2.5616 0.6140 0.7139 0.7437 1.4142 1.5945 0.9689 0.8603 2.5431 2.4283 1.4472 7.1595 2.9300 3.4164 9.2322 10.0374 16.7824 6.2095 6.3145 6.4017 6.5219 7.9939 8.0394 3.4974 2.8963 6.5413 3.2322 123.9807 11.5614 0.8699 8.6649 7.0834 0.0164 5.9874 72.0310 63.4529 3.2562 1.4413 112.7497 28.8344 0.0720 3.5001 0.0405 5.5856 99.8753 56.6609 1.5949 36.7178 24.0499 42.7571 9.5197 43.4159 34.2255 20.2623 9.2801 5.3211 13.3949 2.6525 17.8831 18.3813 82.1031 34.6978 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 0.23 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 0.01 0.00 0.00 -0.29 0.00 0.00 0.36 0.00 0.00 -0.35 0.00 0.00 -0.43 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.52 0.14 0.17 0.00 -0.04 0.13 0.00 0.04 0.09 0.00 -0.11 0.08 0.00 0.05 -0.02 0.00 -0.10 -0.03 0.00 -0.02 -0.07 0.00 -0.04 0.05 0.00 0.02 -0.41 0.00 -0.18 0.11 0.00 0.12 -0.05 0.00 -0.01 -0.14 0.00 -0.17 -0.07 0.00 0.23 0.12 0.00 0.05 -0.73 0.00 0.00 0.00 0.23 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 0.24 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 -0.29 0.00 0.00 0.16 0.00 0.00 0.54 0.00 0.00 0.43 0.00 0.00 0.35 0.27 0.21 0.00 -0.11 -0.11 0.00 -0.10 -0.07 0.00 0.08 0.00 0.00 -0.10 -0.04 0.00 0.09 0.08 0.00 0.04 0.09 0.00 -0.13 -0.31 0.00 -0.18 0.04 0.00 0.20 -0.06 0.00 -0.21 0.02 0.00 0.02 0.19 0.00 0.12 0.10 0.00 0.63 -0.02 0.00 -0.21 0.25 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