Gaussian 09 GINC-KIMIK2068 CBGUSER 000145712 EM64L-G09RevD.01 21-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 179.12620319999996 0 1 AuxInfo=1/0/N:14,12,10,9,13,5,4,7,6,11,8,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:21FO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s3;s2s5s6;s4;s6;s1s7;s7;s9s11;s10s12;s5;s5;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5863.inp" -scrdir="/scratch/" chk=000145712.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 13 14 11 8 4 6 7 5 9 8 15 16 8 10 11 12 13 17 14 18 13 14 19 20 21 1.3406 1.2161 1.3788 1.3724 1.3945 1.5015 1.3827 1.5296 1.0926 1.0926 1.4677 1.3799 1.4081 1.4105 1.4047 1.0848 1.4029 1.0839 1.4099 1.4121 1.0872 1.0871 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 4 4 6 3 3 5 4 4 4 8 8 15 3 3 8 3 3 11 2 2 5 4 4 13 6 6 14 1 1 7 7 7 14 9 9 11 10 10 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 5 9 9 8 15 16 15 16 16 8 10 10 11 12 12 5 6 6 13 17 17 14 18 18 7 13 13 14 19 19 11 20 20 12 21 21 112.1454 124.5198 123.3348 110.604 119.3789 130.0171 101.2724 111.324 111.318 109.9131 109.9048 112.539 107.7805 121.2435 130.976 116.0694 116.2145 127.716 126.9324 124.8698 108.1977 118.5378 121.1203 120.3419 117.516 121.7719 120.7121 120.3561 119.4458 120.198 120.3813 120.3607 119.2581 121.2959 119.4248 119.2793 121.3099 119.4482 119.2418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 7 7 4 4 7 7 4 4 6 6 3 3 3 9 9 9 3 3 5 5 4 4 15 15 16 16 3 3 10 10 3 3 8 8 3 3 12 12 3 3 11 11 4 4 17 17 6 6 18 18 1 1 7 7 7 7 19 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 5 9 5 9 8 10 8 10 11 12 11 12 8 15 16 8 15 16 13 17 13 17 2 6 2 6 2 6 2 5 2 5 14 18 14 18 1 13 1 13 14 19 14 19 11 20 11 20 12 21 12 21 9 20 9 20 10 21 10 21 0.0037 -179.9866 179.9896 -0.0007 -0.0116 179.9915 -179.9978 0.0053 0.0099 -179.9896 179.9943 -0.0052 0.0054 116.7892 -116.7663 179.9944 -63.2218 63.2227 -0.0044 179.9866 -179.9926 -0.0016 -179.929 -0.012 62.2586 -117.8244 -62.127 117.7901 179.934 0.0148 -0.0695 -179.9887 -0.0048 179.9951 179.9991 -0.001 -179.96 -0.014 0.0394 179.9855 0.0049 -179.995 -179.9945 0.0055 -0.0001 179.9913 -179.9912 0.0002 0.0047 -179.9988 -179.9952 0.0013 179.9562 -0.0352 0.0097 -179.9817 -0.0049 179.9986 179.995 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4577 LenP2D= 16451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.19D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00682 0.00863 0.01577 0.01901 0.01939 0.01969 0.01984 0.01990 0.01991 0.01996 0.02008 0.02084 0.02131 0.02183 0.02208 0.02333 0.04836 0.06583 0.08616 0.09573 0.15333 0.16000 0.16002 0.16019 0.16040 0.20401 0.22143 0.23054 0.23854 0.24524 0.24814 0.24994 0.25040 0.25415 0.28120 0.31153 0.33650 0.34517 0.34631 0.35126 0.35146 0.35157 0.35433 0.35543 0.37553 0.39640 0.41373 0.42718 0.43228 0.44431 0.45636 0.46239 0.47105 0.47775 0.48776 0.49925 0.96016 RFO step: Lambda=-5.70303996D-06. 1 2 3 0.00110085 0.00000234 0.00000000 0.00000273 0.00000204 0.00000204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.66270 2.37712 2.69976 2.69307 2.69660 2.87612 2.63690 2.95691 2.09073 2.09074 2.82974 2.64549 2.70211 2.70753 2.71982 2.06874 2.70873 2.06884 2.63376 2.66085 2.06863 2.06810 2.07010 1.97091 2.17473 2.13755 1.88898 2.06477 2.32943 1.81850 1.98211 1.98213 1.90973 1.90998 1.86052 1.87709 2.09389 2.31220 1.99717 2.04352 2.24249 2.18731 2.22658 1.86930 2.08166 2.12536 2.07616 2.06241 2.11104 2.10973 2.06237 2.07881 2.14200 2.09575 2.08777 2.09967 2.10604 2.10130 2.07585 2.13325 2.07546 2.07448 -0.00014 -3.14152 3.14132 -0.00006 -0.00044 3.14128 3.14128 -0.00018 0.00019 -3.14137 -3.14155 0.00008 0.00062 2.07717 -2.07624 -3.14122 -1.06468 1.06510 -0.00010 3.14151 -3.14142 0.00018 -3.14040 -0.00087 1.01760 -2.12606 -1.01505 2.12448 3.14028 0.00082 -0.00146 -3.14093 0.00016 -3.14158 -3.14126 0.00018 -3.14155 -0.00016 0.00001 3.14139 0.00004 3.14156 -3.14151 0.00001 0.00013 -3.14158 -3.14148 0.00000 -0.00004 3.14150 -3.14149 0.00005 3.14140 -0.00008 0.00001 -3.14146 -0.00006 3.14158 -3.14158 0.00006 0.00103 -0.00064 -0.00024 -0.00054 -0.00036 -0.00038 -0.00015 -0.00064 -0.00005 -0.00006 -0.00049 0.00003 -0.00025 -0.00021 0.00002 -0.00004 -0.00036 -0.00007 0.00005 0.00013 -0.00007 -0.00013 -0.00007 -0.00014 0.00004 0.00010 0.00006 0.00006 -0.00012 -0.00008 -0.00006 -0.00004 0.00008 0.00002 0.00008 0.00008 -0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00008 -0.00016 0.00009 0.00000 0.00001 -0.00001 0.00008 0.00005 -0.00013 -0.00009 -0.00006 0.00014 -0.00006 0.00000 0.00006 -0.00023 -0.00003 0.00026 -0.00013 0.00002 0.00011 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00004 0.00011 -0.00011 -0.00005 0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00203 0.00025 0.00039 0.00013 -0.00020 -0.00086 -0.00040 -0.00076 0.00016 0.00016 -0.00070 -0.00023 -0.00017 -0.00029 0.00039 -0.00007 -0.00011 -0.00008 -0.00057 -0.00014 -0.00010 -0.00019 -0.00007 -0.00009 0.00017 -0.00008 -0.00034 -0.00017 0.00051 0.00045 0.00064 0.00064 -0.00010 -0.00005 -0.00154 -0.00010 -0.00023 0.00033 -0.00051 0.00029 0.00021 -0.00052 0.00043 0.00008 0.00026 0.00018 -0.00044 0.00021 -0.00006 -0.00014 -0.00075 -0.00011 0.00086 -0.00022 -0.00052 0.00074 -0.00062 0.00005 0.00057 0.00003 -0.00044 0.00041 -0.00002 0.00001 -0.00004 -0.00001 -0.00008 -0.00005 -0.00006 -0.00003 0.00003 0.00004 0.00001 0.00002 0.00011 0.00062 -0.00045 0.00006 0.00057 -0.00050 -0.00002 -0.00002 0.00003 0.00003 0.00021 -0.00015 -0.00076 -0.00112 0.00119 0.00083 -0.00022 0.00015 -0.00025 0.00012 0.00002 0.00000 0.00006 0.00004 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00096 -0.00072 -0.00067 -0.00120 -0.00073 -0.00051 -0.00001 -0.00152 -0.00018 -0.00023 -0.00090 0.00031 -0.00042 -0.00021 0.00001 -0.00002 -0.00060 -0.00010 0.00048 0.00047 -0.00012 -0.00025 -0.00012 -0.00049 0.00010 0.00039 0.00042 0.00019 -0.00061 -0.00047 -0.00103 -0.00111 0.00085 -0.00007 0.00184 0.00020 -0.00022 0.00002 0.00001 0.00002 -0.00003 0.00056 -0.00088 0.00034 -0.00002 -0.00006 0.00008 0.00029 0.00039 -0.00068 -0.00002 -0.00022 0.00024 -0.00005 0.00018 -0.00013 -0.00052 -0.00053 0.00105 -0.00043 0.00021 0.00022 0.00058 -0.00023 0.00112 0.00031 0.00173 0.00123 0.00120 0.00070 -0.00071 -0.00082 -0.00012 -0.00023 -0.00250 -0.00231 -0.00153 -0.00152 -0.00133 -0.00054 0.00031 0.00031 -0.00075 -0.00075 -0.00504 0.00347 -0.00400 0.00452 -0.00666 0.00186 0.00554 -0.00324 0.00612 -0.00265 -0.00068 -0.00003 -0.00132 -0.00068 -0.00004 0.00053 0.00008 0.00065 -0.00024 0.00008 -0.00036 -0.00004 -0.00047 -0.00004 -0.00048 -0.00004 0.00022 0.00038 -0.00043 -0.00026 0.00060 0.00017 0.00003 -0.00040 0.00025 0.00009 -0.00008 -0.00024 0.00299 -0.00047 -0.00028 -0.00107 -0.00093 -0.00137 -0.00041 -0.00228 -0.00002 -0.00007 -0.00160 0.00008 -0.00059 -0.00051 0.00040 -0.00008 -0.00072 -0.00017 -0.00009 0.00033 -0.00023 -0.00044 -0.00019 -0.00059 0.00027 0.00031 0.00008 0.00003 -0.00010 -0.00002 -0.00039 -0.00048 0.00075 -0.00012 0.00029 0.00010 -0.00046 0.00035 -0.00049 0.00031 0.00018 0.00003 -0.00047 0.00042 0.00024 0.00012 -0.00036 0.00050 0.00032 -0.00082 -0.00077 -0.00033 0.00110 -0.00027 -0.00034 0.00061 -0.00115 -0.00048 0.00162 -0.00040 -0.00023 0.00063 0.00056 -0.00022 0.00107 0.00030 0.00165 0.00117 0.00114 0.00067 -0.00067 -0.00077 -0.00011 -0.00021 -0.00239 -0.00170 -0.00198 -0.00145 -0.00076 -0.00104 0.00028 0.00029 -0.00073 -0.00072 -0.00484 0.00332 -0.00476 0.00340 -0.00548 0.00268 0.00531 -0.00309 0.00587 -0.00253 -0.00065 -0.00003 -0.00126 -0.00064 -0.00001 0.00049 0.00010 0.00060 -0.00023 0.00008 -0.00035 -0.00004 -0.00045 -0.00004 -0.00046 -0.00004 0.00022 0.00037 -0.00041 -0.00025 0.00055 0.00014 0.00004 -0.00037 0.00023 0.00008 -0.00008 -0.00023 2.66569 2.37665 2.69948 2.69200 2.69567 2.87475 2.63649 2.95463 2.09071 2.09067 2.82814 2.64557 2.70152 2.70703 2.72023 2.06866 2.70802 2.06866 2.63368 2.66117 2.06840 2.06766 2.06991 1.97032 2.17500 2.13787 1.88906 2.06480 2.32933 1.81848 1.98172 1.98165 1.91048 1.90986 1.86082 1.87719 2.09343 2.31256 1.99668 2.04383 2.24267 2.18734 2.22611 1.86971 2.08190 2.12548 2.07581 2.06291 2.11137 2.10891 2.06160 2.07848 2.14311 2.09548 2.08743 2.10028 2.10489 2.10082 2.07747 2.13285 2.07523 2.07511 0.00042 3.14145 -3.14079 0.00024 0.00120 -3.14073 -3.14076 0.00048 -0.00049 3.14104 3.14153 -0.00013 -0.00177 2.07547 -2.07822 3.14051 -1.06544 1.06406 0.00018 -3.14139 3.14104 -0.00054 3.13795 0.00245 1.01284 -2.12266 -1.02052 2.12716 -3.13760 -0.00227 0.00440 3.13972 -0.00049 3.14158 3.14066 -0.00046 -3.14156 0.00033 0.00011 -3.14119 -0.00019 -3.14154 3.14132 -0.00003 -0.00033 3.14156 3.14124 -0.00005 0.00017 -3.14131 3.14129 -0.00020 -3.14123 0.00006 0.00006 3.14135 0.00017 -3.14152 3.14152 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001031 0.000168 0.006237 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.648325e-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 R22 R23 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 13 14 11 8 4 6 7 5 9 8 15 16 8 10 11 12 13 17 14 18 13 14 19 20 21 1.409 1.2579 1.4287 1.4251 1.427 1.522 1.3954 1.5647 1.1064 1.1064 1.4974 1.3999 1.4299 1.4328 1.4393 1.0947 1.4334 1.0948 1.3937 1.4081 1.0947 1.0944 1.0954 -DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A38 A39 4 4 6 3 3 5 4 4 4 8 8 15 3 3 8 3 3 11 2 2 5 4 4 13 6 6 14 1 1 7 7 7 14 9 9 11 10 10 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 5 9 9 8 15 16 15 16 16 8 10 10 11 12 12 5 6 6 13 17 17 14 18 18 7 13 13 14 19 19 11 20 20 12 21 21 112.9246 124.6026 122.4728 108.2308 118.3026 133.4666 104.1925 113.5663 113.5676 109.4193 109.4338 106.6001 107.5493 119.9712 132.4796 114.4294 117.0851 128.4855 125.3235 127.5736 107.1028 119.2706 121.7741 118.9553 118.1673 120.9539 120.8788 118.1651 119.1071 122.7278 120.0776 119.6202 120.3022 120.667 120.3956 118.9373 122.226 118.9149 118.8591 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 4 4 7 7 4 4 6 6 3 3 3 9 9 9 3 3 5 5 4 4 15 15 16 16 3 3 10 10 3 3 8 8 3 3 12 12 3 3 11 11 4 4 17 17 6 6 18 18 1 1 7 7 7 7 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 5 9 5 9 8 10 8 10 11 12 11 12 8 15 16 8 15 16 13 17 13 17 2 6 2 6 2 6 2 5 2 5 14 18 14 18 1 13 1 13 14 19 14 19 11 20 11 20 12 21 12 21 9 20 9 20 10 21 10 -0.0077 180.0041 -180.0153 -0.0035 -0.0254 -180.0179 -180.018 -0.0105 0.0109 180.0127 180.0026 0.0044 0.0356 119.0129 -118.96 180.0213 -61.0015 61.0257 -0.0058 -180.005 180.0097 0.0105 180.0686 -0.05 58.3041 -121.8144 -58.1579 121.7235 -180.0751 0.0469 -0.0839 180.0381 0.0093 180.0009 180.0189 0.0105 -179.9976 -0.0093 0.0004 -180.0114 0.0026 -180.0016 180.0047 0.0005 0.0072 180.0006 180.0064 -0.0002 -0.0025 -180.0053 180.0059 0.0031 -180.011 -0.0045 0.0009 180.0074 -0.0036 -180.0007 180.0007 -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 = 0.0001|-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|-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 0 179.12620319999996 AuxInfo=1/0/N:14,12,10,9,13,5,4,7,6,11,8,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:21FO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s3;s2s5s6;s4;s6;s1s7;s7;s9s11;s10s12;s5;s5;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.074293 0.000000 3.617621 3.461040 0.000000 4.137856 3.535270 1.378752 0.000000 5.619977 2.460506 2.369036 1.501460 0.000000 4.811921 2.382065 1.372429 2.282785 2.428188 0.000000 2.384982 4.752352 1.394504 2.454531 3.714940 2.435497 0.000000 5.910903 1.216142 2.295227 2.343470 1.529581 1.467736 3.641395 0.000000 3.665811 4.883950 2.383954 1.382682 2.614583 3.571897 2.847874 3.712428 0.000000 5.143626 3.068208 2.398399 3.582893 3.787963 1.379919 2.854520 2.591264 4.770615 0.000000 1.340608 5.831147 2.377687 2.797622 4.280182 3.670764 1.408140 4.642950 2.453230 4.255686 0.000000 2.948787 5.129827 2.381549 3.687879 4.720033 2.774291 1.410473 4.216970 4.250942 2.453778 2.530283 0.000000 2.375566 5.875681 2.730335 2.395967 3.846900 4.096798 2.442904 4.661459 1.404673 5.026954 1.409875 3.785531 0.000000 4.354638 4.441269 2.740823 4.111472 4.739746 2.379311 2.449070 3.804826 5.024684 1.402917 3.788808 1.412063 4.881597 0.000000 6.157206 2.828503 3.093339 2.154350 1.092589 3.147463 4.375025 2.161429 2.993030 4.451823 4.836236 5.396500 4.274499 5.418688 0.000000 6.156694 2.827645 3.093107 2.154256 1.092562 3.147119 4.374710 2.161303 2.992929 4.451387 4.836008 5.396083 4.274323 5.418205 1.817300 0.000000 4.538792 5.358129 3.376480 2.153868 2.917222 4.436393 3.932658 4.280934 1.084830 5.714124 3.434133 5.335364 2.165528 6.072910 3.067938 3.067840 0.000000 6.213226 2.950847 3.387830 4.440087 4.342373 2.157353 3.938433 2.919074 5.710775 1.083920 5.339043 3.436587 6.073023 2.167101 4.937703 4.937280 6.593745 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1.20083 2.15494 -0.40877 -0.00584 0.11988 0.62983 0.01877 -1.65221 1.35497 -0.75441 0.83880 -0.63218 -1.72642 0.00521 -0.44862 -0.30938 -0.30568 -0.13395 -0.22619 -0.00101 -0.40666 -1.19632 0.50887 -0.46417 0.40477 0.20473 0.19619 -0.32676 -1.53016 0.00078 -0.72304 -2.79159 -0.40811 1.69602 1.64305 -0.02775 0.48853 1.13413 2.82850 -0.17250 -0.02169 -0.04038 -0.06019 0.01305 -0.03717 0.11525 0.00356 0.01626 0.05064 0.00490 0.05827 -0.05149 -0.01702 0.02716 0.00098 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13092 0.86136 1.02421 0.90629 1.17945 1.37270 1.39271 0.34488 0.45487 0.49244 1.13246 0.85920 0.97581 0.83655 1.10062 1.34123 0.95774 0.19715 0.42109 0.33335 1.17418 0.81349 0.75714 0.42604 0.95220 0.95616 0.78507 -0.02497 0.01869 0.21687 1.17427 0.81373 0.75610 0.34589 0.92252 0.93310 0.77947 -0.10503 -0.19147 0.19000 1.17414 0.81413 0.72375 0.65134 0.87622 0.91192 0.94521 0.09953 0.16881 0.27389 1.17424 0.81368 0.75884 0.37331 0.93212 0.94442 0.78937 -0.17179 -0.05164 0.22050 1.17421 0.81380 0.75634 0.37032 0.92810 0.93954 0.80822 -0.15801 -0.12196 0.21789 1.17456 0.81365 0.79321 0.32565 0.88747 0.92739 0.68486 0.08499 0.18049 0.16190 1.17432 0.81403 0.75008 0.55065 0.92027 0.95563 0.76700 0.02234 0.20635 0.23249 1.17435 0.81398 0.75607 0.54798 0.95771 0.93860 0.73556 0.18548 0.07655 0.20827 1.17438 0.81387 0.77684 0.28766 0.75009 0.92998 0.85143 0.02619 0.05017 0.18955 1.17437 0.81400 0.75492 0.54913 0.94959 0.92408 0.73979 0.18302 0.07960 0.23195 1.17432 0.81414 0.75002 0.53305 0.94798 0.90751 0.78410 0.14411 0.07116 0.26179 1.17439 0.81413 0.75667 0.51597 0.91335 0.95079 0.75159 -0.07037 0.15712 0.24373 0.50847 0.22525 0.50848 0.22517 0.51950 0.22359 0.51645 0.20357 0.51661 0.21937 0.51379 0.23281 0.51832 0.24163 -1.9559 -0.5766 0.0014 2.0391 -95.4261 -63.7170 -80.2344 2.7168 0.0060 0.0012 -15.6336 16.0755 -0.4419 2.7168 0.0060 0.0012 -58.9758 9.1311 -0.0040 -1.2616 -1.0503 0.0313 3.1540 -2.9537 -0.0055 -0.0069 -2120.1159 -1029.9252 -89.7053 66.4111 0.0901 10.4425 0.0042 0.0048 -0.0013 -437.0797 -306.7385 -227.5863 0.0010 0.0126 -13.5556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.12620319999996 AuxInfo=1/0/N:14,12,10,9,13,5,4,7,6,11,8,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:21FO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s3;s2s5s6;s4;s6;s1s7;s7;s9s11;s10s12;s5;s5;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.271360 0.000000 3.697132 3.578876 0.000000 4.241286 3.655492 1.428653 0.000000 5.732557 2.511345 2.391223 1.521976 0.000000 4.928613 2.474246 1.425112 2.378679 2.463500 0.000000 2.435567 4.899577 1.426980 2.528390 3.773220 2.500180 0.000000 6.054357 1.257918 2.358002 2.435689 1.564731 1.497435 3.729558 0.000000 3.743081 5.021157 2.424569 1.395389 2.680581 3.668142 2.901104 3.822410 0.000000 5.221910 3.210098 2.446239 3.685251 3.849460 1.399934 2.890627 2.652078 4.861954 0.000000 1.409038 5.971192 2.401791 2.832451 4.325658 3.744149 1.429894 4.731235 2.461753 4.311506 0.000000 2.989049 5.298232 2.439444 3.790254 4.798041 2.845423 1.432764 4.315879 4.327792 2.487939 2.578234 0.000000 2.416285 6.037270 2.776464 2.445915 3.932961 4.197353 2.478299 4.784685 1.439269 5.106256 1.393727 3.836441 0.000000 4.391697 4.609854 2.788654 4.211326 4.810973 2.430830 2.461219 3.891304 5.099892 1.433400 3.825644 1.408060 4.931829 0.000000 6.328706 2.844608 3.165223 2.210634 1.106366 3.215979 4.488354 2.196264 3.099914 4.547947 4.937756 5.527222 4.412931 5.534995 0.000000 6.328390 2.844025 3.164890 2.210655 1.106372 3.215500 4.487928 2.196457 3.100060 4.547223 4.937525 5.526594 4.412926 5.534237 1.774120 0.000000 4.604819 5.520300 3.436274 2.180438 3.023868 4.557618 3.995137 4.423444 1.094732 5.832183 3.440119 5.422515 2.189870 6.167314 3.206218 3.206575 0.000000 6.299372 3.094155 3.446613 4.554540 4.417011 2.175997 3.985328 2.978893 5.817874 1.094780 5.405858 3.475820 6.166836 2.205434 5.037817 5.037080 6.732439 0.000000 2.729343 6.388169 3.438117 4.703632 5.825090 3.939960 2.191229 5.408857 5.021766 3.475630 2.868554 1.094672 4.250437 2.176318 6.536530 6.535885 6.100874 4.373998 0.000000 2.622951 7.077884 3.870693 3.439150 4.863348 5.291688 3.455225 5.833627 2.205249 6.179112 2.148534 4.722281 1.094394 5.914096 5.250842 5.250900 2.523025 7.247743 4.960786 0.000000 5.072254 5.370510 3.884100 5.306226 5.852831 3.419681 3.447447 4.813987 6.177841 2.184735 4.728617 2.161388 5.923777 1.095448 6.557540 6.556715 7.251766 2.524999 2.489156 6.860561 0.000000 1.2006222 0.6296996 0.4141330 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4562 LenP2D= 16323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.23D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -635.545112029626 -635.544450816327 0.000661213299 -635.690601142840 -0.146150326512 -635.696317615199 -0.005716472359 -635.745133899921 -0.048816284722 -635.747313762910 -0.002179862988 -635.747563290262 -0.000249527352 -635.747659275024 -0.000095984762 -635.747670542064 -0.000011267040 -635.747726476886 -0.000055934821 -635.747726528198 -0.000000051312 -635.747726614154 -0.000000085956 -635.747726647590 -0.000000033436 -635.747726658368 -0.000000010778 -635.747726659037 -0.000000000669 -635.747726659055 -0.000000000018 -635.747726659062 -0.000000000007 -635.747726659 17 6.338212385970e+02 -3.123684974133e+03 1.035018831682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.69511374e-01 -2.26853592e-01 5.70068893e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.043241233 0.023007259 0.000003899 0.067174111 0.004974943 0.000002302 -0.017541894 0.001526437 -0.000000169 -0.003003586 -0.042135959 0.000004438 -0.008456593 0.005513148 0.000056952 0.025526423 0.014162361 0.000070272 -0.013477692 0.013636362 0.000021544 -0.029413059 -0.002270612 -0.000106317 0.009263228 -0.006756535 0.000008580 0.012911494 0.004771081 -0.000004585 0.030955299 -0.043539866 -0.000045349 0.003624351 0.019597263 -0.000005248 -0.020862690 0.015984892 0.000010158 -0.020158092 0.006090217 0.000002782 0.006141759 -0.008408886 0.001984829 0.006158652 -0.008410402 -0.002002142 -0.001110979 -0.006664683 0.000004034 0.007237476 0.001842934 -0.000001611 -0.004857896 0.002487383 -0.000002629 -0.006046263 -0.000748679 -0.000001748 -0.000822816 0.005341340 0.000000007 0.067174111 0.016110531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.765947049556 -635.765999308413 -0.000052258857 -635.765985512532 0.000013795881 -635.766014546658 -0.000029034126 -635.766018258078 -0.000003711420 -635.766018301932 -0.000000043855 -635.766018330375 -0.000000028443 -635.766018331690 -0.000000001315 -635.766018331748 -0.000000000057 -635.766018331770 -0.000000000023 -635.766018331767 0.000000000003 -635.766018332 11 6.326877997844e+02 -3.089292279994e+03 1.018517533459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.46653 0.50516 1.13255 0.85912 0.97994 0.85650 1.06541 1.33906 0.95830 0.21054 0.43240 0.34631 1.17431 0.81361 0.75118 0.51944 0.92678 0.93027 0.76814 -0.04407 0.00859 0.23130 1.17435 0.81381 0.75405 0.39756 0.91255 0.91188 0.77209 -0.11126 -0.18025 0.19402 1.17422 0.81415 0.72092 0.68287 0.86029 0.89880 0.93824 0.11415 0.18168 0.25916 1.17434 0.81376 0.75506 0.43377 0.90675 0.92900 0.78077 -0.18891 -0.06643 0.22766 1.17429 0.81384 0.75417 0.42071 0.91031 0.92725 0.79903 -0.18798 -0.13748 0.22119 1.17467 0.81372 0.79038 0.37441 0.86940 0.90774 0.66810 0.07189 0.17968 0.17388 1.17437 0.81407 0.74906 0.57456 0.90292 0.94730 0.76342 0.02794 0.20279 0.23903 1.17441 0.81402 0.75571 0.57342 0.94601 0.92568 0.72789 0.18022 0.07547 0.21429 1.17450 0.81383 0.77671 0.34059 0.72392 0.91954 0.84626 0.01311 0.02945 0.19728 1.17440 0.81403 0.75578 0.55460 0.94944 0.91306 0.73689 0.17471 0.08399 0.23030 1.17434 0.81415 0.74970 0.54391 0.93937 0.90591 0.78228 0.14356 0.06624 0.25879 1.17442 0.81415 0.75644 0.52396 0.90547 0.94491 0.74913 -0.06735 0.15401 0.24572 0.50291 0.23392 0.50289 0.23382 0.51451 0.23244 0.51151 0.21493 0.51207 0.22239 0.50884 0.23766 0.51437 0.25044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F O C C C C C C C C C C C C H H H H H H H -0.195283 -0.180126 -0.079544 0.361201 -0.644455 0.234234 0.304663 -0.023879 -0.395467 -0.387108 0.164803 -0.387205 -0.378260 -0.200860 0.263168 0.263290 0.253050 0.273560 0.265538 0.253494 0.235188 0.00000 -7.21259427e-01 -2.26363148e-01 6.92858492e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8333 -0.5754 0.0002 1.9214 -97.2635 -62.6975 -81.2278 3.4617 0.0028 0.0005 -16.8672 17.6987 -0.8315 3.4617 0.0028 0.0005 -60.9196 9.5815 -0.0154 -1.9417 -2.3287 0.0032 2.5423 -2.5568 -0.0112 -0.0007 -2255.5455 -1053.9629 -91.4864 85.1964 0.0103 15.2167 0.0013 -0.0249 0.0077 -451.3469 -323.7760 -236.5459 0.0013 -0.0031 -11.4351 0 -635.7660183 4.804E-9 2.958E-4 -12.5403809,13.1585763,-0.6181955,2.5736894,0.0020826,0.0003863 C01 [X(C12H7F1O1)] -0.7212594 -0.2263631 0.0000693 @ -0.000911499 0.000485093 0.000004400 -0.000644974 0.000021754 0.000091261 0.000059022 0.000294854 -0.000001893 0.000270033 0.000218953 -0.000012364 0.000233209 0.000354924 0.000110335 -0.000032185 -0.000710487 0.000082545 0.000130933 -0.000046208 0.000001694 -0.000106952 -0.000234227 -0.000278706 0.000222901 0.000037214 0.000009261 -0.000293618 0.000066090 0.000016831 0.001420734 -0.000338207 -0.000014377 -0.000205014 -0.000240261 -0.000002296 -0.000497823 -0.000064242 -0.000003034 0.000440467 0.000090228 -0.000007318 -0.000134623 0.000064105 0.000031813 -0.000117751 0.000105480 -0.000031471 -0.000013492 0.000037464 -0.000000040 -0.000094615 0.000039646 0.000001161 0.000047996 -0.000064078 0.000003508 0.000184760 -0.000049406 0.000001382 0.000042492 -0.000068689 -0.000002690 179.12620319999996 AuxInfo=1/0/N:14,12,10,9,13,5,4,7,6,11,8,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:21FO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s3;s2s5s6;s4;s6;s1s7;s7;s9s11;s10s12;s5;s5;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000145712 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H7FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.12620319999996 0 1 AuxInfo=1/0/N:14,12,10,9,13,5,4,7,6,11,8,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:21FO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s3;s2s5s6;s4;s6;s1s7;s7;s9s11;s10s12;s5;s5;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29342.inp" -scrdir="/scratch/" chk=000145712-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 000145712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001415 0.000290 0.003054 0.001131 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.677255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.3209397475 154 364 154 48 48 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 21 21 21 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 0 179.12620319999996 AuxInfo=1/0/N:14,12,10,9,13,5,4,7,6,11,8,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:21FO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s3;s2s5s6;s4;s6;s1s7;s7;s9s11;s10s12;s5;s5;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.271360 0.000000 3.697132 3.578876 0.000000 4.241286 3.655492 1.428653 0.000000 5.732557 2.511345 2.391223 1.521976 0.000000 4.928614 2.474245 1.425112 2.378679 2.463500 0.000000 2.435566 4.899577 1.426981 2.528390 3.773221 2.500181 0.000000 6.054357 1.257918 2.358002 2.435689 1.564731 1.497434 3.729558 0.000000 3.743080 5.021156 2.424569 1.395389 2.680581 3.668142 2.901104 3.822409 0.000000 5.221909 3.210098 2.446238 3.685251 3.849460 1.399934 2.890627 2.652077 4.861954 0.000000 1.409037 5.971192 2.401792 2.832451 4.325659 3.744150 1.429894 4.731235 2.461754 4.311506 0.000000 2.989049 5.298232 2.439444 3.790254 4.798041 2.845423 1.432764 4.315879 4.327792 2.487938 2.578234 0.000000 2.416285 6.037270 2.776464 2.445916 3.932962 4.197354 2.478299 4.784685 1.439270 5.106256 1.393727 3.836441 0.000000 4.391697 4.609853 2.788654 4.211326 4.810973 2.430830 2.461219 3.891302 5.099891 1.433399 3.825644 1.408060 4.931829 0.000000 6.328706 2.844608 3.165224 2.210635 1.106366 3.215979 4.488354 2.196264 3.099914 4.547947 4.937757 5.527222 4.412932 5.534995 0.000000 6.328390 2.844024 3.164889 2.210655 1.106372 3.215500 4.487928 2.196456 3.100060 4.547223 4.937526 5.526594 4.412927 5.534236 1.774120 0.000000 4.604818 5.520300 3.436274 2.180438 3.023868 4.557618 3.995137 4.423444 1.094732 5.832183 3.440119 5.422515 2.189870 6.167313 3.206218 3.206576 0.000000 6.299372 3.094154 3.446613 4.554540 4.417011 2.175997 3.985329 2.978893 5.817874 1.094781 5.405859 3.475820 6.166837 2.205433 5.037817 5.037080 6.732439 0.000000 2.729343 6.388169 3.438118 4.703632 5.825090 3.939961 2.191229 5.408857 5.021766 3.475630 2.868553 1.094672 4.250437 2.176319 6.536531 6.535885 6.100873 4.373999 0.000000 2.622951 7.077884 3.870693 3.439150 4.863348 5.291688 3.455224 5.833626 2.205249 6.179111 2.148534 4.722281 1.094393 5.914096 5.250843 5.250900 2.523025 7.247743 4.960786 0.000000 5.072253 5.370510 3.884099 5.306226 5.852830 3.419680 3.447446 4.813986 6.177840 2.184735 4.728616 2.161387 5.923776 1.095448 6.557540 6.556714 7.251765 2.525000 2.489156 6.860560 0.000000 C12H7FO 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 0 179.12620319999996 AuxInfo=1/0/N:14,12,10,9,13,5,4,7,6,11,8,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:21FO1C3C3CC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s3;s2s5s6;s4;s6;s1s7;s7;s9s11;s10s12;s5;s5;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2006223 0.6296996 0.4141330 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= 4851 NPrTT= 25515 LenC2= 4562 LenP2D= 16323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.23D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -635.582785974982 -635.552857764699 0.029928210283 -635.705338763132 -0.152480998433 -635.715905999739 -0.010567236608 -635.762946861772 -0.047040862033 -635.765618504511 -0.002671642739 -635.765952911679 -0.000334407168 -635.766035045418 -0.000082133739 -635.766048989939 -0.000013944521 -635.766016624370 0.000032365569 -635.766016617432 0.000000006938 -635.766016837014 -0.000000219581 -635.766016911970 -0.000000074956 -635.766016930998 -0.000000019028 -635.766016932045 -0.000000001047 -635.766016932101 -0.000000000057 -635.766016932148 -0.000000000046 -635.766016932138 0.000000000010 -635.766016932 18 6.326877758303e+02 -3.089292177733e+03 1.018517445223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096347. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.71D-15 1.52D-09 XBig12= 5.94D+02 1.59D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.71D-15 1.52D-09 XBig12= 1.64D+02 1.87D+00. 63 vectors produced by pass 2 Test12= 7.71D-15 1.52D-09 XBig12= 9.37D-01 9.23D-02. 63 vectors produced by pass 3 Test12= 7.71D-15 1.52D-09 XBig12= 6.27D-04 2.55D-03. 56 vectors produced by pass 4 Test12= 7.71D-15 1.52D-09 XBig12= 8.50D-08 3.14D-05. 14 vectors produced by pass 5 Test12= 7.71D-15 1.52D-09 XBig12= 9.76D-12 3.78D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.52D-09 XBig12= 2.22D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.341 -4.976 165.973 0.000 0.002 53.640 407.779 -5.103 370.169 -0.015 0.009 82.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT923.700S 2017-07-21T14:03:49.000+02:00 -24.28633 -18.76466 -10.00423 -10.00048 -9.94543 -9.93758 -9.93620 -9.93558 -9.93454 -9.93388 -9.93335 -9.93314 -9.93189 -9.92428 -1.11460 -0.95804 -0.83487 -0.77301 -0.76272 -0.70254 -0.68560 -0.65605 -0.60460 -0.58332 -0.55490 -0.51924 -0.49399 -0.47356 -0.45212 -0.43394 -0.43270 -0.42618 -0.40774 -0.40317 -0.39421 -0.38591 -0.35979 -0.35509 -0.34971 -0.34542 -0.33647 -0.33243 -0.31279 -0.30217 -0.26940 -0.24887 -0.21299 -0.21124 -0.11595 -0.06924 -0.05715 -0.00620 0.03311 0.03615 0.08864 0.09417 0.09776 0.12040 0.12150 0.12606 0.12970 0.14156 0.16598 0.17823 0.18693 0.19265 0.20014 0.20026 0.22824 0.23159 0.24173 0.24795 0.27026 0.27040 0.27760 0.27840 0.29009 0.30901 0.31297 0.32132 0.32829 0.33073 0.33290 0.33385 0.35381 0.36509 0.37389 0.38680 0.39031 0.39699 0.40106 0.41423 0.43241 0.43479 0.44064 0.45438 0.47014 0.48870 0.49788 0.51192 0.52647 0.52952 0.55785 0.56922 0.57961 0.59904 0.62048 0.63566 0.65862 0.68656 0.71967 0.75947 0.76690 0.77036 0.81208 0.82481 0.87484 0.88061 0.90623 0.93285 0.93780 0.94938 0.97594 0.98925 0.99443 1.01364 1.05645 1.08805 1.11180 1.13885 1.14951 1.15893 1.18312 1.20104 1.23855 1.35852 1.40691 1.42766 1.69401 1.92288 22.22274 22.46405 22.51080 22.55983 22.56793 22.58615 22.61913 22.65680 22.67418 22.69608 22.74876 22.79395 41.54382 52.97983 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 F O C C C C C C C C C C C C H H H H H H H -0.195277 -0.180127 -0.079479 0.361236 -0.644487 0.234373 0.304635 -0.023875 -0.395523 -0.387158 0.164776 -0.387303 -0.378255 -0.200830 0.263167 0.263288 0.253049 0.273570 0.265548 0.253490 0.235181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O C C C C C C C C C C C C -0.195277 -0.180127 -0.079479 0.361236 -0.118032 0.234373 0.304635 -0.023875 -0.142474 -0.113588 0.164776 -0.121755 -0.124765 0.034351 0.00000 7.10560662e-01 -2.58086236e-01 -6.91141375e-05 1.72340602e+02 -4.97585932e+00 1.65973347e+02 -1.70963382e-04 2.22638552e-03 5.36395775e+01 -5.7192 -3.9876 0.0002 0.0005 0.0007 8.4475 88.4928 146.3629 180.3299 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 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