Gaussian 09 GINC-KIMIK2099 CBGUSER 000123580 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.09090959999992 0 1 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,2,3,4/E:(3,4)(5,6)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFOCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11753.inp" -scrdir="/scratch/" chk=000123580.chk nprocshared=8 mem=21GB #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 000123580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 0 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 1 2 3 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 7 7 7 5 19 6 7 8 9 10 14 15 16 11 17 12 18 13 20 13 21 22 1.3532 1.3513 1.352 1.447 0.973 1.4916 1.5414 1.5498 1.3948 1.3948 1.0967 1.0946 1.097 1.395 1.0849 1.3949 1.0866 1.3948 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 6 6 7 5 5 9 1 1 1 2 2 3 5 5 5 14 14 15 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 6 7 8 7 8 8 9 10 10 2 3 5 3 5 5 14 15 16 15 16 16 11 17 17 12 18 18 13 20 20 13 21 21 12 22 22 107.8085 111.0905 106.0052 104.6947 111.6723 113.5411 109.3523 120.0036 119.9958 120.0006 107.2456 107.2726 112.1977 107.6592 111.3967 110.8386 111.0826 112.6674 110.4547 108.8036 106.1491 107.4067 120.0056 122.4352 117.5495 119.9997 121.4014 118.5954 119.9913 120.0409 119.9672 119.9974 120.0135 119.9889 120.0054 119.9936 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 19 19 19 4 4 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 17 17 6 6 18 18 9 9 20 20 10 10 21 21 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 8 9 10 9 10 9 10 1 2 3 1 2 3 1 2 3 14 15 16 14 15 16 14 15 16 11 17 11 17 12 18 12 18 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -54.8012 -176.2948 68.1348 147.684 -32.2926 -94.1996 85.8237 30.0003 -149.9763 -178.8811 60.8681 -58.9838 59.9999 -60.2509 179.8972 -66.5197 173.2295 53.3776 -69.2797 168.3509 48.2328 52.0548 -70.3146 169.5673 177.5026 55.1332 -64.9848 -179.972 1.1933 0.0046 -178.8301 179.9844 -0.7024 0.0078 179.321 -0.0158 -179.7261 178.8749 -0.8354 -0.0089 179.8223 -179.3413 0.4899 0.0146 -179.8928 179.7251 -0.1823 -0.0023 179.9052 -179.8336 0.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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= 4415 LenP2D= 15562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.10D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00247 0.00307 0.00444 0.01642 0.02121 0.02156 0.02157 0.02157 0.02158 0.02160 0.02163 0.02179 0.04820 0.05393 0.05700 0.07155 0.07730 0.08004 0.08489 0.15596 0.15865 0.15991 0.16000 0.16001 0.16031 0.16102 0.16422 0.16684 0.17155 0.17604 0.22004 0.22023 0.23253 0.24190 0.25149 0.25273 0.26724 0.28284 0.30699 0.34041 0.34362 0.34454 0.34909 0.35255 0.35273 0.35283 0.35554 0.35872 0.40128 0.42199 0.42714 0.43705 0.46273 0.46693 0.46760 0.48100 0.52965 0.54580 0.56470 RFO step: Lambda=-2.16457737D-07. 1 2 3 0.00125778 0.00000364 0.00000000 0.00000360 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D46 D47 D48 D49 D50 D51 2.68154 2.65532 2.66569 2.79248 1.87252 2.90958 2.94164 2.91645 2.67715 2.68404 2.08556 2.08458 2.08137 2.66967 2.06813 2.66648 2.06833 2.67016 2.07019 2.67228 2.07024 2.07041 1.88140 1.92956 1.79126 1.91605 1.92174 1.99710 1.89670 2.12993 2.07498 2.07826 1.86424 1.85519 1.92811 1.86232 1.98337 1.96315 1.91342 1.96091 1.90226 1.89420 1.89854 1.89353 2.10207 2.10153 2.07957 2.10148 2.08131 2.10032 2.09849 2.08911 2.09557 2.09850 2.08917 2.09551 2.08755 2.09752 2.09810 -0.88986 -2.93899 1.32969 2.53471 -0.59995 -1.78140 1.36713 0.36070 -2.77396 3.13213 1.03724 -1.08119 1.07745 -1.01745 -3.13587 -1.12260 3.06569 0.94726 -1.24292 2.93256 0.83333 0.93824 -1.16947 3.01448 3.09384 0.98614 -1.11309 -3.12838 0.01836 0.00626 -3.13018 3.12980 -0.02417 -0.00507 3.12415 -0.00296 -3.14110 3.13354 -0.00460 0.00056 3.13650 -3.12852 0.00742 -0.00161 -3.13954 3.13652 -0.00141 0.00280 3.14073 -3.13312 0.00481 0.00020 -0.00011 0.00001 -0.00002 -0.00006 0.00005 -0.00016 -0.00001 -0.00006 -0.00004 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00002 -0.00007 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -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 0.00028 0.00031 0.00021 -0.00014 -0.00005 0.00018 -0.00053 -0.00007 -0.00008 -0.00009 -0.00007 0.00000 -0.00007 -0.00009 -0.00009 -0.00005 -0.00003 -0.00007 -0.00005 -0.00012 -0.00004 -0.00005 0.00014 0.00002 0.00045 -0.00038 -0.00020 -0.00005 0.00021 -0.00015 0.00000 0.00015 -0.00016 -0.00009 0.00022 -0.00005 -0.00002 0.00007 0.00011 0.00005 0.00010 0.00001 -0.00012 -0.00015 -0.00009 0.00000 0.00009 -0.00010 0.00000 0.00010 -0.00001 0.00008 -0.00007 -0.00001 0.00005 -0.00005 0.00007 -0.00005 -0.00002 0.00431 0.00429 0.00398 0.00082 0.00068 0.00126 0.00112 0.00135 0.00120 -0.00053 -0.00048 -0.00045 -0.00071 -0.00065 -0.00063 -0.00065 -0.00060 -0.00057 0.00034 0.00023 0.00032 0.00003 -0.00008 0.00001 -0.00011 -0.00022 -0.00013 -0.00015 -0.00011 0.00000 0.00004 0.00004 -0.00045 -0.00010 -0.00059 0.00012 0.00013 0.00008 0.00009 0.00009 0.00004 0.00059 0.00054 -0.00013 -0.00014 -0.00014 -0.00016 0.00002 0.00004 0.00007 0.00009 0.00012 -0.00027 -0.00011 -0.00001 -0.00008 0.00007 -0.00022 0.00000 -0.00005 0.00000 -0.00003 0.00005 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00021 0.00011 -0.00011 0.00001 -0.00015 -0.00005 -0.00014 0.00011 0.00004 0.00011 0.00000 -0.00015 0.00010 0.00002 -0.00006 -0.00008 0.00016 -0.00008 0.00009 -0.00007 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00014 -0.00012 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00249 0.00232 0.00237 -0.00035 -0.00038 -0.00010 -0.00013 -0.00026 -0.00029 0.00123 0.00119 0.00109 0.00093 0.00089 0.00078 0.00114 0.00110 0.00100 0.00035 0.00019 0.00018 0.00043 0.00027 0.00026 0.00031 0.00015 0.00013 0.00015 0.00010 0.00018 0.00013 -0.00014 -0.00011 -0.00016 -0.00014 -0.00011 -0.00004 -0.00006 0.00001 0.00007 0.00007 0.00005 0.00004 0.00001 0.00009 -0.00005 0.00002 0.00000 -0.00007 0.00001 -0.00006 0.00040 0.00004 0.00010 -0.00015 -0.00012 0.00025 -0.00075 -0.00007 -0.00012 -0.00010 -0.00010 0.00005 -0.00006 -0.00007 -0.00009 -0.00003 -0.00004 -0.00007 -0.00005 -0.00012 -0.00005 -0.00005 0.00009 0.00023 0.00056 -0.00048 -0.00019 -0.00020 0.00016 -0.00030 0.00011 0.00019 -0.00005 -0.00009 0.00007 0.00005 0.00000 0.00001 0.00003 0.00021 0.00003 0.00009 -0.00019 -0.00018 -0.00011 0.00002 0.00009 -0.00012 0.00014 -0.00002 -0.00002 0.00011 -0.00009 -0.00002 0.00009 -0.00007 0.00008 -0.00005 -0.00003 0.00680 0.00661 0.00635 0.00047 0.00030 0.00117 0.00099 0.00109 0.00091 0.00070 0.00072 0.00064 0.00022 0.00023 0.00016 0.00049 0.00051 0.00043 0.00069 0.00042 0.00050 0.00046 0.00019 0.00027 0.00020 -0.00007 0.00000 0.00001 -0.00001 0.00018 0.00017 -0.00010 -0.00056 -0.00027 -0.00073 0.00001 0.00009 0.00002 0.00010 0.00016 0.00011 0.00063 0.00058 -0.00011 -0.00006 -0.00020 -0.00014 0.00003 -0.00003 0.00008 0.00002 2.68194 2.65536 2.66580 2.79233 1.87239 2.90984 2.94089 2.91638 2.67703 2.68394 2.08545 2.08463 2.08131 2.66960 2.06804 2.66645 2.06828 2.67009 2.07014 2.67216 2.07019 2.07036 1.88150 1.92979 1.79181 1.91557 1.92155 1.99690 1.89686 2.12963 2.07509 2.07844 1.86419 1.85510 1.92817 1.86237 1.98337 1.96316 1.91344 1.96113 1.90228 1.89429 1.89835 1.89335 2.10197 2.10155 2.07965 2.10136 2.08145 2.10030 2.09847 2.08923 2.09548 2.09848 2.08926 2.09544 2.08764 2.09747 2.09807 -0.88306 -2.93238 1.33604 2.53518 -0.59965 -1.78023 1.36812 0.36179 -2.77304 3.13283 1.03796 -1.08054 1.07766 -1.01721 -3.13571 -1.12211 3.06619 0.94769 -1.24222 2.93298 0.83383 0.93870 -1.16928 3.01475 3.09404 0.98606 -1.11309 -3.12838 0.01836 0.00644 -3.13001 3.12970 -0.02473 -0.00533 3.12342 -0.00295 -3.14101 3.13356 -0.00449 0.00072 3.13661 -3.12789 0.00800 -0.00172 -3.13960 3.13632 -0.00155 0.00283 3.14070 -3.13304 0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000033 0.007069 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.936329e-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 1 2 3 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 7 7 7 5 19 6 7 8 9 10 14 15 16 11 17 12 18 13 20 13 21 22 1.419 1.4051 1.4106 1.4777 0.9909 1.5397 1.5567 1.5433 1.4167 1.4203 1.1036 1.1031 1.1014 1.4127 1.0944 1.411 1.0945 1.413 1.0955 1.4141 1.0955 1.0956 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 5 4 4 4 6 6 7 5 5 9 1 1 1 2 2 3 5 5 5 14 14 15 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 6 7 8 7 8 8 9 10 10 2 3 5 3 5 5 14 15 16 15 16 16 11 17 17 12 18 18 13 20 20 13 21 21 12 22 22 107.7964 110.5556 102.6316 109.7818 110.1077 114.4255 108.6729 122.036 118.8876 119.0753 106.8128 106.2944 110.4723 106.7032 113.6388 112.4803 109.6306 112.3521 108.9914 108.5296 108.7782 108.4913 120.44 120.409 119.1504 120.4061 119.2504 120.3397 120.2347 119.6974 120.0675 120.235 119.7004 120.0638 119.6079 120.1793 120.2125 -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 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 19 19 19 4 4 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 10 10 5 5 9 9 6 6 17 17 6 6 18 18 9 9 20 20 10 10 21 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 8 9 10 9 10 9 10 1 2 3 1 2 3 1 2 3 14 15 16 14 15 16 14 15 16 11 17 11 17 12 18 12 18 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -50.985 -168.392 76.1859 145.228 -34.3747 -102.0664 78.3308 20.6668 -158.936 179.4581 59.4295 -61.9474 61.7332 -58.2954 -179.6723 -64.3205 175.651 54.2741 -71.2138 168.0235 47.7464 53.7569 -67.0057 172.7171 177.2643 56.5016 -63.7756 -179.2432 1.052 0.3588 -179.346 179.3243 -1.3848 -0.2903 179.0005 -0.1697 -179.9719 179.5388 -0.2635 0.0322 179.7084 -179.2509 0.4253 -0.0924 -179.8825 179.7092 -0.0809 0.1606 179.9506 -179.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.09090959999992 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,2,3,4/E:(3,4)(5,6)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFOCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.177453 0.000000 2.178429 2.182272 0.000000 3.605524 2.781211 2.753747 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0.43421 0.35753 1.13096 0.86126 1.02989 0.89562 1.40829 1.14093 1.39111 0.48716 0.31202 0.46956 1.13096 0.86126 1.02954 0.89742 1.12675 1.40950 1.40413 0.30263 0.49253 0.47448 1.13229 0.85947 0.94141 0.91757 1.23461 1.23053 0.99746 0.42597 0.45086 0.23556 1.17436 0.81383 0.74185 0.53948 0.91243 0.85154 0.79140 0.06242 0.04624 0.06311 1.17429 0.81388 0.75179 0.38821 0.88761 0.93088 0.81668 -0.12490 -0.17163 0.18688 1.17467 0.81380 0.82515 0.19296 0.78914 0.72679 0.84340 0.08472 0.08170 0.08376 1.17420 0.81425 0.72428 0.71440 0.94304 0.86600 0.92197 0.24591 0.13857 0.23611 1.17434 0.81398 0.75336 0.53670 0.92508 0.93296 0.78013 0.04844 0.18431 0.20650 1.17435 0.81399 0.75278 0.53342 0.92654 0.93113 0.77718 0.07161 0.16649 0.23869 1.17437 0.81409 0.75531 0.51710 0.92130 0.92912 0.77681 0.04749 0.08550 0.23011 1.17438 0.81410 0.75615 0.51202 0.91970 0.93307 0.77292 0.01720 0.11912 0.20684 1.17439 0.81412 0.75749 0.52070 0.93867 0.91211 0.77148 0.15125 -0.01857 0.21383 0.51146 0.25929 0.51353 0.25884 0.50835 0.21566 0.52094 0.24104 0.51565 0.19853 0.49294 0.15410 0.52021 0.24444 0.51994 0.24250 0.52004 0.24189 -3.2719 1.9331 1.8681 4.2346 -75.5365 -70.2388 -73.9094 4.2281 1.8827 -0.1508 -2.3083 2.9894 -0.6811 4.2281 1.8827 -0.1508 -33.4852 -5.8664 6.7955 -7.0549 -0.4443 -15.0484 5.5533 -2.0215 -3.6178 8.5858 -1707.2728 -503.4490 -373.5788 2.6677 10.8940 -5.6545 -16.3140 -22.4868 -1.4139 -362.0812 -390.2325 -160.3211 -3.3260 -3.8070 -4.6194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.09090959999992 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,2,3,4/E:(3,4)(5,6)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFOCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267476 0.000000 2.264219 2.259125 0.000000 3.650483 2.795971 2.804067 0.000000 2.445792 2.480252 2.468250 1.477719 0.000000 2.950487 2.968247 3.801432 2.480327 1.539685 0.000000 1.419009 1.405135 1.410624 2.369151 1.556651 2.538057 0.000000 2.950931 3.792339 2.884426 2.471673 1.543318 2.591842 2.518596 0.000000 3.394877 4.118365 4.740820 3.739362 2.586838 1.416687 3.507295 2.973210 0.000000 3.842674 3.046824 4.524019 2.855506 2.549683 1.420331 3.251311 3.871061 2.445404 0.000000 4.511210 5.053641 6.030051 4.868838 3.881218 2.455762 4.712388 4.370559 1.412731 2.822756 0.000000 4.855194 4.225213 5.859557 4.227615 3.855382 2.457044 4.523572 5.023160 2.823032 1.411039 2.443487 0.000000 5.140511 5.102720 6.508287 5.069596 4.381232 2.841978 5.132352 5.229314 2.450033 2.449543 1.412987 1.414110 0.000000 3.931414 4.634264 3.921709 2.812738 2.178132 2.798057 3.483922 1.103629 2.953271 4.020329 4.221923 5.025368 5.111996 0.000000 2.622358 4.104915 3.174841 3.437450 2.212142 2.940434 2.759070 1.103115 2.908422 4.331547 4.274826 5.343971 5.326332 1.791269 0.000000 3.374343 4.050526 2.564064 2.615263 2.168246 3.519939 2.768159 1.101416 4.060452 4.669002 5.459872 5.924947 6.259153 1.792680 1.789042 0.000000 3.344370 4.581196 4.721753 4.110839 2.810771 2.185016 3.675797 2.620826 1.094409 3.443130 2.167895 3.917319 3.434932 2.587679 2.240495 3.700049 0.000000 4.097564 2.682136 4.301823 2.531117 2.727571 2.175891 3.205616 4.200910 3.434814 1.094511 3.917195 2.179270 3.442929 4.450511 4.815409 4.790134 4.346453 0.000000 4.406955 3.640862 3.757662 0.990894 2.015090 2.577573 3.240928 2.765530 3.710179 2.836851 4.710687 4.058687 4.856809 2.706325 3.791059 3.034253 4.140126 2.622020 0.000000 5.173339 6.009000 6.838915 5.832200 4.759559 3.445004 5.565558 4.995669 2.174717 3.918243 1.095499 3.438025 2.178930 4.768224 4.725911 6.096576 2.488561 5.012659 5.653574 0.000000 5.699307 4.735723 6.569710 4.863036 4.722400 3.446851 5.279045 5.988916 3.918527 2.173248 3.437835 1.095522 2.179920 5.996941 6.373966 6.825999 5.012808 2.506717 4.669860 4.345929 0.000000 6.129139 6.082233 7.578216 6.128130 5.476806 3.937591 6.190762 6.293701 3.443124 3.442643 2.180222 2.181589 1.095613 6.123880 6.346964 7.335984 4.337887 4.349242 5.868458 2.512627 2.514253 0.000000 1.4226111 0.5472819 0.5248360 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= 146 146 146 146 146 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 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= 4399 LenP2D= 15450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.95D-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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -722.028857327362 -722.086221352419 -0.057364025057 -722.267532686211 -0.181311333792 -722.277376556241 -0.009843870030 -722.281101004479 -0.003724448238 -722.281916332719 -0.000815328240 -722.281935870372 -0.000019537653 -722.281938110889 -0.000002240517 -722.281928402219 0.000009708670 -722.281928551060 -0.000000148840 -722.281928551180 -0.000000000120 -722.281928579882 -0.000000028702 -722.281928581009 -0.000000001127 -722.281928581071 -0.000000000062 -722.281928581103 -0.000000000033 -722.281928581 15 7.199106690738e+02 -3.417905275639e+03 1.116268081887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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. -1.28728349e+00 7.60537878e-01 7.34961504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010491428 0.031348520 -0.037681269 -0.007492464 -0.046568610 -0.013678981 0.048615584 0.003826993 0.010352634 0.015051641 -0.024437796 -0.004200680 0.012540649 0.024981058 0.017671061 0.002938939 0.004771888 -0.002976025 -0.021086166 0.002522070 0.037632901 0.003933345 0.005044897 -0.007085306 -0.006021694 0.010492012 -0.005833386 -0.001875430 -0.014620459 0.002946538 -0.005358089 0.007334890 -0.003380369 -0.004606956 -0.007903598 0.001131925 -0.013268987 -0.000853922 -0.002867268 -0.006682570 -0.000136962 0.001119211 -0.001079864 0.005703060 -0.003262948 0.004206271 -0.004063708 -0.001432337 0.005719842 0.003853804 0.000808936 0.006119411 -0.001979990 0.001921012 -0.008777090 0.001732062 0.011799405 -0.003055742 0.005196227 -0.002119910 -0.002742386 -0.005734604 0.000664424 -0.006586817 -0.000507831 -0.001529567 0.048615584 0.013861026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.297471853412 -722.297502834635 -0.000030981223 -722.297502249967 0.000000584668 -722.297503282826 -0.000001032859 -722.297503321110 -0.000000038284 -722.297503330686 -0.000000009576 -722.297503330899 -0.000000000214 -722.297503330905 -0.000000000006 -722.297503330919 -0.000000000015 -722.297503331 9 7.189552041768e+02 -3.385458014656e+03 1.100754522988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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 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 -24.302322 -24.301789 -24.300495 -18.785388 -10.148242 -10.008708 -9.935902 -9.923729 -9.921843 -9.921436 -9.920365 -9.919671 -9.910391 -1.188742 -1.111768 -1.109861 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13103 0.86124 1.03080 0.90974 1.40649 1.31103 1.19245 0.49842 0.45207 0.37553 1.13102 0.86123 1.03220 0.90740 1.40346 1.11898 1.38925 0.49128 0.33346 0.47898 1.13103 0.86123 1.03172 0.90967 1.09954 1.40825 1.40252 0.32418 0.49981 0.48587 1.13237 0.85940 0.94622 0.92738 1.21080 1.20874 1.01430 0.41839 0.45125 0.26505 1.17446 0.81383 0.74133 0.55653 0.89403 0.85274 0.76753 0.06486 0.04330 0.06693 1.17438 0.81395 0.74913 0.43333 0.86366 0.92245 0.80509 -0.10594 -0.17712 0.19791 1.17493 0.81370 0.82372 0.27402 0.75504 0.70173 0.80787 0.07720 0.07600 0.08377 1.17420 0.81428 0.72354 0.71821 0.94128 0.85823 0.92767 0.24134 0.12855 0.22496 1.17439 0.81402 0.75257 0.56194 0.91324 0.92990 0.76950 0.04391 0.18502 0.21704 1.17439 0.81402 0.75344 0.55080 0.91955 0.92646 0.76381 0.06234 0.14752 0.24144 1.17441 0.81412 0.75517 0.52952 0.90996 0.92637 0.76919 0.05168 0.07103 0.23393 1.17442 0.81413 0.75566 0.52822 0.90864 0.93145 0.76455 0.01708 0.11496 0.21680 1.17443 0.81415 0.75738 0.53632 0.93079 0.90662 0.76146 0.14665 -0.02104 0.22354 0.50828 0.26373 0.50790 0.25869 0.50588 0.22319 0.51698 0.24576 0.51168 0.20535 0.48386 0.16279 0.51549 0.25392 0.51531 0.25199 0.51529 0.25062 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 F F F O C C C C C C C C C H H H H H H H H H -0.168791 -0.147274 -0.153809 -0.433894 0.024455 0.323161 0.412015 -0.752254 -0.361523 -0.353782 -0.235391 -0.225899 -0.230309 0.227999 0.233414 0.270926 0.237260 0.282966 0.353347 0.230592 0.232698 0.234093 0.00000 -1.41600875e+00 7.97413787e-01 7.93349327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5991 2.0268 2.0165 4.5965 -75.7934 -69.7380 -74.9639 4.4655 2.1913 0.0624 -2.2949 3.7604 -1.4655 4.4655 2.1913 0.0624 -38.4823 -2.9720 2.9612 -7.8066 1.6850 -17.0554 4.3760 -2.2722 -4.5690 7.6319 -1771.2791 -531.9481 -367.0124 13.2246 7.4525 3.4177 -20.4355 -37.2510 -10.2259 -376.0938 -406.0691 -165.0353 -3.0313 -6.3841 -1.2159 0 -722.2975033 6.379E-9 6.677E-5 -1.706232,2.7957605,-1.0895285,3.3200043,1.6292073,0.0463639 C01 [X(C9H9F3O1)] -1.4160087 0.7974138 0.7933493 @ -0.000022072 0.000103312 -0.000162639 0.000007867 0.000099042 0.000033110 0.000006444 0.000005618 -0.000001043 -0.000049236 0.000086755 0.000079651 0.000211720 -0.000134335 -0.000131676 -0.000165944 -0.000008624 -0.000031276 -0.000114340 -0.000167729 0.000231754 -0.000052528 -0.000052372 0.000035345 0.000076636 0.000004560 0.000002746 0.000033049 0.000015039 0.000028326 -0.000003022 0.000001637 0.000002331 -0.000012898 0.000018656 -0.000005768 0.000030213 0.000000374 0.000006260 0.000033914 0.000000691 -0.000012326 0.000020239 0.000019841 -0.000008403 -0.000014989 0.000017589 -0.000013232 -0.000007034 -0.000019848 -0.000007226 -0.000017434 0.000015307 -0.000008255 0.000033418 -0.000024263 -0.000045764 0.000003412 -0.000018024 -0.000004676 -0.000010254 0.000026921 0.000006645 0.000012838 0.000009854 0.000006114 181.09090959999992 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,2,3,4/E:(3,4)(5,6)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFOCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000123580 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9F3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 181.09090959999992 0 1 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,2,3,4/E:(3,4)(5,6)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFOCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12883.inp" -scrdir="/scratch/" chk=000123580-Freq.chk nprocshared=8 mem=21GB #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 000123580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 0 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| 0.000290 0.000090 0.092519 0.035971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.539544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.4507982079 148 348 148 49 49 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 0 181.09090959999992 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,2,3,4/E:(3,4)(5,6)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFOCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267476 0.000000 2.264218 2.259125 0.000000 3.650484 2.795971 2.804067 0.000000 2.445792 2.480252 2.468250 1.477719 0.000000 2.950488 2.968246 3.801431 2.480327 1.539686 0.000000 1.419009 1.405135 1.410624 2.369151 1.556650 2.538057 0.000000 2.950931 3.792339 2.884425 2.471673 1.543318 2.591841 2.518595 0.000000 3.394877 4.118365 4.740820 3.739362 2.586838 1.416687 3.507295 2.973209 0.000000 3.842675 3.046824 4.524018 2.855505 2.549683 1.420330 3.251310 3.871060 2.445404 0.000000 4.511211 5.053641 6.030050 4.868839 3.881219 2.455763 4.712388 4.370559 1.412731 2.822756 0.000000 4.855195 4.225212 5.859557 4.227615 3.855382 2.457044 4.523572 5.023159 2.823032 1.411039 2.443486 0.000000 5.140511 5.102719 6.508286 5.069596 4.381232 2.841978 5.132351 5.229313 2.450033 2.449543 1.412986 1.414110 0.000000 3.931414 4.634264 3.921709 2.812738 2.178133 2.798057 3.483921 1.103630 2.953271 4.020328 4.221923 5.025367 5.111996 0.000000 2.622358 4.104915 3.174841 3.437450 2.212143 2.940435 2.759070 1.103115 2.908422 4.331547 4.274827 5.343971 5.326332 1.791269 0.000000 3.374343 4.050526 2.564064 2.615263 2.168246 3.519939 2.768159 1.101416 4.060452 4.669001 5.459872 5.924946 6.259153 1.792680 1.789042 0.000000 3.344370 4.581195 4.721752 4.110839 2.810771 2.185017 3.675796 2.620826 1.094409 3.443130 2.167895 3.917319 3.434932 2.587680 2.240495 3.700048 0.000000 4.097564 2.682136 4.301823 2.531117 2.727571 2.175891 3.205616 4.200910 3.434814 1.094511 3.917194 2.179269 3.442929 4.450511 4.815410 4.790134 4.346453 0.000000 4.406956 3.640863 3.757663 0.990895 2.015090 2.577573 3.240928 2.765529 3.710179 2.836850 4.710687 4.058686 4.856809 2.706325 3.791060 3.034254 4.140126 2.622020 0.000000 5.173339 6.008999 6.838914 5.832200 4.759559 3.445005 5.565557 4.995669 2.174718 3.918243 1.095500 3.438025 2.178930 4.768224 4.725911 6.096576 2.488561 5.012659 5.653574 0.000000 5.699307 4.735723 6.569710 4.863036 4.722400 3.446851 5.279045 5.988915 3.918528 2.173248 3.437835 1.095523 2.179921 5.996941 6.373966 6.825999 5.012808 2.506717 4.669860 4.345930 0.000000 6.129139 6.082233 7.578216 6.128131 5.476806 3.937591 6.190762 6.293700 3.443124 3.442643 2.180222 2.181590 1.095613 6.123880 6.346964 7.335984 4.337887 4.349242 5.868458 2.512628 2.514254 0.000000 C9H9F3O 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 0 181.09090959999992 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,2,3,4/E:(3,4)(5,6)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFOCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4226110 0.5472820 0.5248361 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= 4399 LenP2D= 15450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.95D-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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -722.043514432966 -722.074178614938 -0.030664181972 -722.276586328174 -0.202407713236 -722.293261132696 -0.016674804522 -722.296162428985 -0.002901296289 -722.297485586379 -0.001323157393 -722.297507564251 -0.000021977872 -722.297508898716 -0.000001334465 -722.297499345083 0.000009553632 -722.297499534777 -0.000000189694 -722.297499520459 0.000000014318 -722.297499570523 -0.000000050063 -722.297499571250 -0.000000000727 -722.297499571293 -0.000000000043 -722.297499571312 -0.000000000019 -722.297499571 15 7.189553834007e+02 -3.385458245513e+03 1.100754564333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532373. IVT= 86622 IEndB= 86622 NGot= 2818572288 MDV= 2757693816 LenX= 2757693816 LenY= 2757671471 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 7.03D-15 1.45D-09 XBig12= 1.95D+02 7.42D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 4.15D+01 9.52D-01. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 2.19D-01 6.05D-02. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 8.96D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 2.08D-08 1.83D-05. 5 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 3.02D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 1.03D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 319 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.818 6.105 98.915 12.318 -10.206 67.760 213.367 7.165 195.907 29.629 -33.479 113.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT626.800S 2017-08-27T08:29:03.000+02:00 -24.30232 -24.30180 -24.30050 -18.78538 -10.14824 -10.00870 -9.93590 -9.92373 -9.92184 -9.92144 -9.92036 -9.91967 -9.91039 -1.18874 -1.11177 -1.10986 -0.96001 -0.79569 -0.74575 -0.69073 -0.68364 -0.64788 -0.58813 -0.56036 -0.55268 -0.51990 -0.51497 -0.49213 -0.47931 -0.45084 -0.42301 -0.40838 -0.40221 -0.39031 -0.38813 -0.38545 -0.38145 -0.35860 -0.35727 -0.35426 -0.34284 -0.34075 -0.33496 -0.32997 -0.31568 -0.29984 -0.25457 -0.24169 -0.23566 -0.06281 -0.05260 0.01080 0.04070 0.04585 0.05689 0.07598 0.08569 0.10626 0.11332 0.12142 0.12914 0.13579 0.15009 0.15289 0.16630 0.17846 0.18356 0.19838 0.20693 0.23600 0.24794 0.25092 0.25862 0.26950 0.28387 0.29386 0.31627 0.32083 0.33278 0.34261 0.35274 0.35671 0.36672 0.37950 0.38749 0.40183 0.40780 0.41085 0.42515 0.43034 0.46413 0.47548 0.48298 0.49457 0.52712 0.57183 0.59363 0.60315 0.61080 0.64409 0.67157 0.71598 0.72947 0.75664 0.77027 0.79095 0.80881 0.82325 0.88754 0.89379 0.90593 0.92804 0.94266 0.98116 0.99754 1.00841 1.02554 1.03057 1.07731 1.09123 1.09999 1.12458 1.13225 1.17441 1.17849 1.19066 1.21311 1.24412 1.30683 1.36826 1.48228 1.71270 1.87749 1.90403 2.15914 22.25334 22.36047 22.53065 22.54202 22.58381 22.61456 22.65615 22.67218 22.76463 41.51620 52.94368 52.95147 53.04764 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 F F F O C C C C C C C C C H H H H H H H H H -0.168794 -0.147273 -0.153809 -0.433993 0.024772 0.323257 0.411876 -0.752201 -0.361520 -0.353905 -0.235349 -0.225919 -0.230346 0.227986 0.233376 0.270913 0.237267 0.282945 0.353345 0.230568 0.232692 0.234112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F O C C C C C C C C C -0.168794 -0.147273 -0.153809 -0.080647 0.024772 0.323257 0.411876 -0.019926 -0.124253 -0.070960 -0.004781 0.006773 0.003766 0.00000 -1.40814683e+00 8.70827927e-01 7.27579705e-01 1.21818083e+02 6.10530051e+00 9.89153575e+01 1.23175602e+01 -1.02061644e+01 6.77595014e+01 -12.2562 -2.1539 0.0009 0.0009 0.0011 8.4690 40.2876 59.1952 88.8593 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 40.0151 59.1711 88.8502 195.2471 201.5592 223.4254 235.4664 269.6698 288.2100 312.5532 332.6291 337.9674 404.1113 430.4823 460.2562 475.2794 536.2252 574.3265 608.3163 615.7335 681.1833 703.9018 760.8690 803.8595 855.2986 885.1183 932.0731 982.1900 990.3204 1001.4064 1017.5541 1022.7385 1036.0703 1060.4934 1076.0312 1087.6596 1111.4028 1150.7644 1175.7386 1194.5923 1233.3661 1320.2145 1327.1748 1382.3632 1395.2714 1436.1507 1467.8622 1480.3211 1485.1803 1591.9610 1612.6321 3005.4959 3103.1251 3120.0515 3129.6258 3139.8122 3153.4318 3162.4093 3171.8137 3568.7331 4.3156 10.5991 6.7969 1.5746 4.8272 2.6644 3.3445 1.1991 5.1449 4.2141 5.3217 4.0122 2.8127 5.4016 10.0149 5.2385 7.9343 4.5478 5.7985 6.4498 7.5960 1.7623 2.1642 2.5185 1.2515 2.8089 1.4054 1.3958 5.7978 1.3336 3.7874 3.1642 3.5621 2.6524 2.5819 2.4071 2.1113 2.5747 1.0519 1.1214 3.9810 1.3368 2.0046 8.4743 1.2061 2.1986 1.0536 1.6349 1.2780 6.1073 6.0251 1.0361 1.1000 1.1002 1.0851 1.0886 1.0928 1.0955 1.1008 1.0663 0.0041 0.0219 0.0316 0.0354 0.1155 0.0784 0.1093 0.0514 0.2518 0.2426 0.3469 0.2700 0.2706 0.5898 1.2500 0.6972 1.3442 0.8838 1.2642 1.4407 2.0766 0.5145 0.7382 0.9589 0.5394 1.2966 0.7194 0.7933 3.3502 0.7880 2.3105 1.9500 2.2529 1.7575 1.7613 1.6778 1.5365 2.0089 0.8568 0.9429 3.5680 1.3728 2.0804 9.5410 1.3834 2.6717 1.3376 2.1108 1.6608 9.1193 9.2317 5.5140 6.2409 6.3100 6.2620 6.3233 6.4028 6.4553 6.5249 8.0012 2.3379 1.5623 0.6424 96.5847 6.3069 52.1862 12.2970 5.8684 1.3624 2.9530 4.1041 0.8613 1.0776 1.5967 7.3794 1.3383 1.1428 24.2654 28.7160 1.5046 0.2859 55.4484 57.3970 4.3918 1.2794 27.3003 3.6199 3.0884 2.1219 0.4621 206.2445 105.6352 123.1785 73.3977 70.5675 16.9909 42.9808 75.4849 0.0371 2.3902 34.6934 1.1133 29.5416 0.2186 22.7553 15.0453 6.6968 21.4281 12.0597 0.5818 0.0602 7.6077 14.9565 11.9591 0.0594 7.3337 21.2515 18.7927 10.5628 15.5786 9 9 9 8 6 6 6 6 6 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