Gaussian 09 GINC-KIMIK2023 CBGUSER 000271849 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.1317031999999 0 1 AuxInfo=1/0/N:12,7,13,14,15,16,9,11,17,10,8,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:27FOO1O1N2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s5s6;s4s6;s2s5;s10;s9;s11;s11;s13;s14;s1s15s16;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14694.inp" -scrdir="/scratch/" chk=000271849.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271849 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 R26 R27 R28 1 2 2 3 4 5 5 6 6 6 7 7 7 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 10 8 9 8 10 7 8 9 18 19 20 12 11 13 14 21 22 23 15 24 16 25 17 26 17 27 1.3309 1.4685 1.3996 1.1951 1.2024 1.4316 1.3204 1.5082 1.583 1.5442 1.0998 1.1009 1.0997 1.4928 1.4553 1.4097 1.4098 1.1047 1.0997 1.1018 1.3942 1.0967 1.393 1.0962 1.3994 1.0907 1.4005 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 A47 6 8 2 2 2 7 7 8 6 6 6 18 18 19 3 3 5 4 4 6 2 2 5 10 10 13 9 9 9 21 21 22 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 7 8 9 8 9 9 18 19 20 19 20 20 5 6 6 6 12 12 5 11 11 13 14 14 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 107.5711 109.3918 107.6958 102.6155 106.9659 112.5547 113.7966 112.3119 111.5617 111.2997 111.6313 107.4108 108.2994 106.3928 128.1892 126.138 105.67 121.1523 124.6649 114.1822 114.7373 115.1822 130.0802 119.3363 120.0285 120.6325 112.8465 111.5728 111.2038 106.8629 107.3054 106.7159 119.9471 119.6867 120.3662 120.048 119.4914 120.46 118.0387 120.6936 121.2673 117.9677 120.7883 121.2436 118.3449 118.2907 123.3644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 10 10 10 6 6 10 10 8 8 2 2 2 8 8 8 9 9 9 2 2 7 7 9 9 2 2 7 7 8 8 4 4 4 6 6 6 2 2 5 5 10 10 14 14 10 10 13 13 11 11 24 24 11 11 25 25 13 13 26 26 14 14 27 27 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 10 10 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 9 5 11 3 6 2 11 18 19 20 18 19 20 18 19 20 3 5 3 5 3 5 4 12 4 12 4 12 21 22 23 21 22 23 13 14 13 14 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 15 119.8936 0.9476 -117.4132 -1.3145 178.8504 179.0673 -0.3549 1.0537 -179.1413 -171.0511 -51.0918 67.6243 -58.6705 61.2888 -179.9951 70.5601 -169.4806 -50.7645 -179.8225 -0.3848 64.695 -115.8673 -65.299 114.1386 -2.4168 177.3133 116.3898 -63.88 -114.2571 65.473 138.8965 -100.7676 18.2541 -40.8227 79.5132 -161.4652 172.7638 -7.8274 -7.0404 172.3683 179.872 -0.033 0.4669 -179.4381 -179.8206 -0.0885 -0.4197 179.3125 -0.2316 179.9535 179.6728 -0.1422 0.1393 179.9057 -179.5902 0.1762 179.9771 -0.0486 -0.2091 179.7653 -179.9306 0.0951 0.3042 -179.6701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6658 LenP2D= 22389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.35D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00492 0.00614 0.00707 0.01308 0.01788 0.01825 0.01984 0.02054 0.02070 0.02089 0.02110 0.02114 0.02133 0.02142 0.02846 0.02903 0.03781 0.05014 0.05753 0.05940 0.06949 0.07156 0.07497 0.08598 0.12880 0.14490 0.15784 0.15996 0.16000 0.16001 0.16009 0.16036 0.16061 0.16129 0.16402 0.19918 0.21947 0.22039 0.23239 0.24146 0.24825 0.24968 0.25001 0.25049 0.25210 0.25501 0.26671 0.28794 0.30845 0.33097 0.33406 0.33490 0.33587 0.33692 0.33801 0.33935 0.34067 0.34131 0.34487 0.34744 0.35408 0.37630 0.38995 0.40967 0.41762 0.42903 0.44651 0.45380 0.45911 0.48119 0.51159 0.58202 0.92779 1.05175 RFO step: Lambda=-2.21040174D-07. 1 2 3 0.00123648 0.00000176 0.00000000 0.00000186 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A40 A41 A42 A43 A44 A45 A46 A47 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 D61 D62 D63 D64 2.65191 2.81140 2.65343 2.36168 2.36757 2.68694 2.51853 2.89756 2.99158 2.94976 2.08369 2.08438 2.08468 2.86553 2.75735 2.68929 2.68787 2.09079 2.09084 2.07960 2.65711 2.06716 2.65891 2.06607 2.66205 2.06596 2.66097 2.06604 1.84623 1.86835 1.91724 1.78279 1.89557 1.95865 2.00399 1.89179 1.91253 1.91967 1.94218 1.88512 1.90817 1.89518 2.23056 2.17296 1.87964 2.11155 2.15846 2.01191 2.04209 2.03982 2.20117 2.07715 2.10647 2.09954 1.92481 1.92991 1.90985 1.87250 1.92507 1.90138 2.09638 2.07314 2.11366 2.09518 2.08452 2.10343 2.06110 2.12686 2.09523 2.06205 2.12659 2.09453 2.06570 2.06539 2.15210 2.17622 0.09447 -1.90207 -0.07619 3.08004 -3.09867 0.05056 0.01449 3.13992 -2.97695 -0.90714 1.19377 -1.00646 1.06335 -3.11892 1.16412 -3.04925 -0.94833 3.05814 -0.09077 1.00582 -2.14309 -1.22572 1.90855 0.20955 -2.98406 2.36327 -0.83034 -1.71446 1.37511 2.27733 -1.93769 0.15674 -0.81068 1.25749 -2.93126 3.07208 -0.07721 -0.05337 3.08053 3.13883 -0.00095 0.00491 -3.13488 -3.13805 -0.00743 -0.00425 3.12637 -0.00178 3.14149 3.13797 -0.00195 0.00051 3.13695 -3.12999 0.00645 -3.14123 -0.00208 -0.00128 3.13787 -3.14132 0.00271 0.00533 -3.13382 0.00001 -0.00009 0.00003 -0.00002 -0.00006 -0.00001 0.00003 0.00005 -0.00013 -0.00009 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00006 -0.00007 -0.00002 0.00009 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00000 -0.00004 0.00001 0.00004 -0.00002 -0.00015 0.00008 0.00007 0.00004 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00007 -0.00005 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00007 0.00009 0.00005 -0.00007 0.00000 0.00025 -0.00036 -0.00002 0.00001 0.00006 -0.00002 -0.00001 -0.00003 0.00010 -0.00002 -0.00009 -0.00012 0.00009 0.00001 -0.00001 -0.00005 0.00006 0.00004 0.00000 -0.00003 -0.00031 0.00025 0.00007 -0.00017 -0.00004 0.00020 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00005 0.00004 -0.00009 -0.00024 -0.00031 0.00009 0.00031 -0.00026 0.00019 -0.00009 -0.00014 0.00049 0.00043 0.00041 0.00042 0.00056 0.00053 0.00054 0.00027 0.00025 0.00026 -0.00001 0.00025 -0.00016 0.00011 -0.00021 0.00006 0.00014 -0.00005 0.00038 0.00019 0.00029 0.00009 -0.00274 -0.00298 -0.00254 -0.00253 -0.00278 -0.00233 0.00019 0.00015 -0.00044 -0.00048 0.00003 0.00000 0.00007 0.00004 0.00001 0.00000 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00007 -0.00033 0.00023 0.00008 0.00005 0.00004 -0.00002 0.00043 -0.00058 -0.00020 -0.00001 -0.00002 -0.00007 -0.00005 -0.00007 -0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 0.00002 -0.00013 -0.00005 0.00008 0.00009 -0.00048 -0.00017 0.00057 -0.00027 -0.00018 0.00011 0.00011 0.00023 0.00000 -0.00021 0.00006 0.00015 0.00001 -0.00027 0.00025 -0.00013 -0.00009 0.00023 -0.00003 -0.00003 0.00006 -0.00007 0.00020 -0.00009 -0.00004 -0.00007 0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00010 0.00002 0.00008 -0.00010 0.00004 0.00007 -0.00009 -0.00008 0.00017 -0.00054 -0.00001 -0.00073 0.00045 -0.00037 0.00043 0.00063 -0.00070 0.00021 0.00183 0.00170 0.00165 0.00163 0.00150 0.00145 0.00188 0.00174 0.00169 -0.00018 -0.00038 0.00005 -0.00015 0.00018 -0.00002 0.00042 0.00025 0.00030 0.00014 0.00001 -0.00016 -0.00104 -0.00101 -0.00084 -0.00088 -0.00085 -0.00068 0.00033 0.00028 -0.00058 -0.00062 0.00008 -0.00002 0.00012 0.00002 -0.00011 0.00005 -0.00016 0.00000 -0.00004 -0.00007 0.00006 0.00003 0.00011 0.00011 -0.00005 -0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00036 0.00023 0.00004 0.00006 0.00008 -0.00004 0.00028 -0.00050 -0.00013 0.00003 -0.00003 -0.00008 -0.00009 -0.00006 -0.00003 -0.00003 0.00006 -0.00011 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 -0.00006 0.00004 0.00014 0.00002 -0.00047 0.00008 0.00021 -0.00028 -0.00018 0.00018 0.00010 0.00022 -0.00003 -0.00010 0.00004 0.00006 -0.00011 -0.00018 0.00026 -0.00014 -0.00014 0.00030 0.00001 -0.00003 0.00002 -0.00038 0.00045 -0.00002 -0.00021 -0.00011 0.00028 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00005 -0.00006 0.00002 0.00004 -0.00004 -0.00004 0.00008 -0.00078 -0.00032 -0.00063 0.00076 -0.00063 0.00062 0.00054 -0.00084 0.00070 0.00227 0.00211 0.00207 0.00219 0.00203 0.00199 0.00215 0.00199 0.00195 -0.00020 -0.00012 -0.00011 -0.00004 -0.00003 0.00004 0.00056 0.00020 0.00069 0.00033 0.00029 -0.00007 -0.00378 -0.00399 -0.00338 -0.00341 -0.00362 -0.00301 0.00052 0.00044 -0.00102 -0.00110 0.00011 -0.00002 0.00019 0.00006 -0.00011 0.00005 -0.00019 -0.00004 -0.00010 -0.00009 0.00004 0.00004 0.00009 0.00009 -0.00006 -0.00006 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00000 2.65189 2.81104 2.65366 2.36172 2.36763 2.68701 2.51849 2.89785 2.99109 2.94964 2.08372 2.08436 2.08460 2.86544 2.75729 2.68927 2.68784 2.09084 2.09073 2.07956 2.65712 2.06717 2.65892 2.06607 2.66202 2.06593 2.66095 2.06601 1.84626 1.86830 1.91728 1.78292 1.89558 1.95818 2.00407 1.89201 1.91225 1.91950 1.94236 1.88521 1.90839 1.89515 2.23045 2.17300 1.87970 2.11144 2.15829 2.01218 2.04195 2.03968 2.20147 2.07716 2.10644 2.09956 1.92444 1.93036 1.90983 1.87229 1.92495 1.90166 2.09639 2.07315 2.11365 2.09519 2.08450 2.10345 2.06105 2.12685 2.09528 2.06199 2.12661 2.09457 2.06566 2.06535 2.15218 2.17544 0.09415 -1.90270 -0.07543 3.07941 -3.09805 0.05110 0.01365 3.14062 -2.97468 -0.90503 1.19584 -1.00427 1.06538 -3.11693 1.16628 -3.04726 -0.94638 3.05794 -0.09090 1.00571 -2.14313 -1.22576 1.90859 0.21011 -2.98386 2.36396 -0.83002 -1.71417 1.37505 2.27355 -1.94168 0.15336 -0.81408 1.25387 -2.93427 3.07260 -0.07677 -0.05438 3.07943 3.13894 -0.00098 0.00510 -3.13482 -3.13815 -0.00738 -0.00444 3.12633 -0.00187 3.14140 3.13801 -0.00191 0.00060 3.13704 -3.13006 0.00638 -3.14120 -0.00208 -0.00125 3.13787 -3.14135 0.00272 0.00530 -3.13382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000027 0.007041 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.357388e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 5 5 6 6 6 7 7 7 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 10 8 9 8 10 7 8 9 18 19 20 12 11 13 14 21 22 23 15 24 16 25 17 26 17 27 1.4033 1.4877 1.4041 1.2497 1.2529 1.4219 1.3328 1.5333 1.5831 1.5609 1.1026 1.103 1.1032 1.5164 1.4591 1.4231 1.4224 1.1064 1.1064 1.1005 1.4061 1.0939 1.407 1.0933 1.4087 1.0933 1.4081 1.0933 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A40 A41 A42 A43 A44 A45 A46 A47 6 8 2 2 2 7 7 8 6 6 6 18 18 19 3 3 5 4 4 6 2 2 5 10 10 13 9 9 9 21 21 22 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 7 8 9 8 9 9 18 19 20 19 20 20 5 6 6 6 12 12 5 11 11 13 14 14 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 105.7812 107.0488 109.8499 102.1461 108.6079 112.2226 114.8202 108.3918 109.58 109.9891 111.2787 108.0092 109.3304 108.5858 127.8016 124.5013 107.6956 120.9827 123.6709 115.2742 117.0029 116.8731 126.1179 119.0121 120.6918 120.2946 110.2837 110.5758 109.4263 107.2863 110.2982 108.9408 120.1139 118.782 121.104 120.0452 119.434 120.5178 118.0925 121.8599 120.0476 118.1467 121.8449 120.0078 118.3556 118.3378 123.3064 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 10 10 10 6 6 10 10 8 8 2 2 2 8 8 8 9 9 9 2 2 7 7 9 9 2 2 7 7 8 8 4 4 4 6 6 6 2 2 5 5 10 10 14 14 10 10 13 13 11 11 24 24 11 11 25 25 13 13 26 26 14 14 27 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 10 10 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 9 5 11 3 6 2 11 18 19 20 18 19 20 18 19 20 3 5 3 5 3 5 4 12 4 12 4 12 21 22 23 21 22 23 13 14 13 14 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 1 16 1 16 1 15 1 124.688 5.413 -108.9807 -4.3655 176.4732 -177.5407 2.8969 0.8302 179.9042 -170.5669 -51.9753 68.3982 -57.6661 60.9255 -178.701 66.6994 -174.709 -54.3355 175.2187 -5.2008 57.6292 -122.7903 -70.2287 109.3518 12.0061 -170.9743 135.4053 -47.5751 -98.2314 78.7883 130.4814 -111.0212 8.9807 -46.4483 72.0491 -167.9491 176.0174 -4.4238 -3.0576 176.5012 179.8418 -0.0546 0.2811 -179.6152 -179.7969 -0.4255 -0.2437 179.1277 -0.1017 179.9942 179.7922 -0.1119 0.0292 179.7338 -179.3353 0.3693 -179.9792 -0.119 -0.0733 179.7869 -179.9844 0.1554 0.3054 -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|-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 0 0 0 0 0 225.1317031999999 AuxInfo=1/0/N:12,7,13,14,15,16,9,11,17,10,8,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:27FOO1O1N2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s5s6;s4s6;s2s5;s10;s9;s11;s11;s13;s14;s1s15s16;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.271679 0.000000 8.822665 3.543424 0.000000 7.980762 2.622289 4.198542 0.000000 6.467671 2.291085 2.364964 4.003704 0.000000 7.671510 1.468522 2.483046 2.398229 2.404056 0.000000 8.435864 2.403663 3.152436 3.453246 3.465275 1.508179 0.000000 7.746096 2.382848 1.195080 3.478432 1.431560 1.583019 2.571393 0.000000 8.393163 2.421689 3.174935 1.202425 3.476213 1.544208 2.557068 2.597429 0.000000 5.541938 1.399602 3.402817 3.577222 1.320419 2.314394 3.357950 2.246797 3.355580 0.000000 4.086676 2.410406 4.800632 4.494014 2.517105 3.666528 4.585535 3.679407 4.565044 1.455284 0.000000 9.822467 3.785088 3.172441 2.390821 4.364820 2.549803 3.121717 3.153220 1.492769 4.588268 5.907673 0.000000 3.603779 3.703829 5.362367 5.731813 3.007184 4.785053 5.695859 4.397120 5.738801 2.472911 1.409693 6.977741 0.000000 3.602438 2.761933 5.858488 4.543246 3.744461 4.216151 5.003498 4.677900 4.893423 2.481714 1.409821 6.356052 2.449515 0.000000 2.344812 4.835362 6.755800 6.778044 4.398502 6.050701 6.911777 5.778179 6.935041 3.752196 2.427604 8.242195 1.394196 2.824043 0.000000 2.345107 4.153186 7.157636 5.800209 4.934664 5.608107 6.349210 5.995273 6.248148 3.757707 2.427900 7.718638 2.825627 1.392983 2.464815 0.000000 1.330919 4.974931 7.505033 6.771566 5.157726 6.355876 7.153634 6.418845 7.114724 4.211021 2.755760 8.529600 2.395055 2.394071 1.399386 1.400491 0.000000 9.446181 3.375530 2.971133 3.994092 3.996768 2.168703 1.099788 2.824279 2.917013 4.188702 5.513338 2.926985 6.530870 6.044630 7.806730 7.401593 8.149164 0.000000 8.051213 2.598131 3.476352 4.319408 3.417313 2.166306 1.100919 2.841695 3.507852 3.279200 4.356170 4.164673 5.343142 4.834723 6.511997 6.098858 6.799492 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2.511831 2.453507 2.428213 0.000000 8.708678 2.472569 3.122833 3.652304 3.559108 1.533324 0.000000 7.794235 2.389679 1.249747 3.345365 1.421865 1.583079 2.587144 0.000000 8.500489 2.476272 3.157589 1.252865 3.412851 1.560948 2.607114 2.549908 0.000000 5.645791 1.404133 3.429581 3.436707 1.332751 2.306769 3.440520 2.215648 3.304613 0.000000 4.186788 2.439843 4.812325 4.376925 2.489544 3.681826 4.712980 3.640380 4.541576 1.459128 0.000000 9.992192 3.858237 3.312655 2.444515 4.453858 2.599444 3.062062 3.266237 1.516373 4.639154 5.968133 0.000000 3.690582 3.738774 5.325281 5.495068 2.940368 4.785497 5.834215 4.325465 5.651874 2.483644 1.423112 6.998802 0.000000 3.691360 2.821590 5.922693 4.625911 3.756195 4.284758 5.163356 4.688377 4.987989 2.504160 1.422360 6.487222 2.467901 0.000000 2.414859 4.890663 6.730877 6.587341 4.345517 6.076462 7.082559 5.722853 6.884879 3.775708 2.451572 8.286746 1.406080 2.846107 0.000000 2.414145 4.228164 7.215427 5.878611 4.937049 5.689172 6.539150 6.003557 6.349050 3.789512 2.450896 7.857915 2.844747 1.407033 2.479052 0.000000 1.403329 5.045920 7.523019 6.714924 5.133146 6.414987 7.345864 6.397122 7.144637 4.242474 2.783459 8.626143 2.413902 2.414915 1.408694 1.408123 0.000000 9.677095 3.421126 2.872008 4.116209 4.039273 2.167968 1.102640 2.802893 2.909622 4.228560 5.595256 2.809234 6.610933 6.174931 7.921477 7.560486 8.297410 0.000000 8.372020 2.660912 3.409244 4.501120 3.530419 2.173477 1.103008 2.835731 3.548054 3.392281 4.526188 4.116765 5.550101 5.009084 6.750619 6.312044 7.039949 1.784511 0.000000 8.962376 2.811337 4.150779 3.715722 4.425294 2.189923 1.103163 3.553805 2.840445 4.044713 5.166149 3.273148 6.421720 5.330693 7.574868 6.671391 7.644837 1.799464 1.791435 0.000000 10.258392 4.178089 2.563044 3.209486 4.229765 2.763525 3.155226 2.910043 2.164883 4.719462 6.131730 1.106397 7.010066 6.858722 8.364276 8.237779 8.868894 2.628989 4.078912 3.667299 0.000000 10.527364 4.208678 3.947234 3.113545 5.137819 2.962701 2.880621 3.896837 2.168602 5.200423 6.520929 1.106423 7.649980 6.909347 8.921157 8.292414 9.166582 2.524888 3.966735 2.814108 1.782073 0.000000 10.467867 4.625012 4.109357 2.582148 5.171589 3.525806 4.131641 4.103252 2.149525 5.344653 6.584729 1.100477 7.580998 7.052594 8.822215 8.370775 9.136417 3.900753 5.192896 4.242616 1.811056 1.796012 0.000000 4.591500 4.067618 4.822151 5.699063 2.595003 4.822222 5.884344 4.011164 5.714984 2.676340 2.172765 6.922696 1.093892 3.449185 2.182385 3.938272 3.419110 6.513411 5.596105 6.624633 6.767825 7.640911 7.513131 0.000000 4.585534 2.457306 5.933669 4.131488 4.052721 3.920846 4.668163 4.685551 4.509168 2.721287 2.178726 5.992954 3.453327 1.093315 3.939228 2.176563 3.415516 5.725958 4.627785 4.633934 6.500383 6.289913 6.554472 4.341852 0.000000 2.638445 5.876724 7.347291 7.508158 5.030093 6.974798 7.988466 6.445420 7.788034 4.670743 3.455206 9.142310 2.189769 3.938891 1.093259 3.457903 2.172997 8.770059 7.618958 8.549053 9.139457 9.824659 9.660547 2.548260 5.032109 0.000000 2.636846 4.895056 8.113003 6.394441 5.909273 6.377567 7.132226 6.878338 6.944856 4.690566 3.454572 8.452995 3.937545 2.190511 3.457738 1.093301 2.172092 8.194089 6.930954 7.110759 8.935852 8.807499 8.928702 5.031245 2.539115 4.340879 0.000000 1.2099511 0.2227300 0.2071279 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6639 LenP2D= 22268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -842.156304818151 -842.258086659265 -0.101781841114 -842.374470486196 -0.116383826932 -841.685320029679 0.689150456517 -842.432867699836 -0.747547670157 -842.487822663423 -0.054954963587 -842.497032262720 -0.009209599297 -842.497528646855 -0.000496384135 -842.497561156617 -0.000032509762 -842.497570755456 -0.000009598840 -842.497605060166 -0.000034304710 -842.497604718559 0.000000341607 -842.497605259465 -0.000000540906 -842.497605275917 -0.000000016452 -842.497605291991 -0.000000016073 -842.497605293560 -0.000000001569 -842.497605293614 -0.000000000054 -842.497605293589 0.000000000025 -842.497605294 18 8.395376786570e+02 -4.280987968066e+03 1.444215238270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.76906584e-02 5.02875349e-01 -1.00269217e+00 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 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.056993460 0.009998975 0.001541995 -0.008286562 0.010511083 -0.006189468 0.061368411 -0.051889654 0.015078806 -0.036005694 0.060547093 0.034645012 -0.006747102 -0.017680977 0.008013141 -0.008315971 -0.002528447 0.004544878 0.009274679 -0.000777844 -0.016310822 -0.066551228 0.054603082 -0.016203833 0.031008743 -0.052467213 -0.027750889 0.012344160 0.005233947 -0.003145606 0.010045628 -0.006472161 0.001910897 0.019668209 -0.004781219 0.009993133 0.003603521 -0.010912867 0.003060912 0.008742626 0.009202506 -0.003851547 -0.000198895 -0.006383953 0.001807962 0.000583883 0.004973561 -0.001217623 0.036024877 -0.005641025 -0.001340826 0.002300899 -0.001164142 0.001572833 -0.001868637 -0.002923373 0.000896136 0.000583013 0.003535602 0.000709844 -0.002581111 -0.000826336 -0.003064330 0.000960557 0.001207951 -0.005194037 -0.002708751 0.003164300 0.000261357 0.000982008 0.002135646 -0.000639090 -0.000905325 -0.001903364 0.000702729 -0.003210779 0.000491281 0.000040401 -0.003117700 0.000747545 0.000128034 0.066551228 0.019919952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.514337651136 -842.514352993007 -0.000015341871 -842.514352983403 0.000000009604 -842.514353040577 -0.000000057174 -842.514353088274 -0.000000047698 -842.514353090724 -0.000000002450 -842.514353090950 -0.000000000226 -842.514353090950 0.000000000000 -842.514353090977 -0.000000000027 -842.514353091 9 8.386628703072e+02 -4.257159409997e+03 1.432845312721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.297084 -18.839171 -18.781612 -18.777939 -14.024345 -10.036307 -10.028225 -10.020615 -10.018067 -10.005654 -9.956508 -9.947780 -9.946349 -9.944106 -9.943578 -9.925908 -9.914439 -1.126964 -1.041488 -0.978082 -0.977479 -0.867952 -0.821386 -0.763660 -0.726559 -0.718898 -0.686291 -0.644237 -0.603972 -0.596757 -0.559095 -0.548656 -0.515801 -0.509384 -0.478520 -0.456907 -0.455401 -0.436978 -0.426607 -0.416030 -0.414578 -0.408861 -0.401412 -0.394464 -0.393091 -0.384009 -0.375551 -0.366868 -0.363517 -0.361880 -0.357101 -0.351040 -0.335121 -0.329854 -0.326795 -0.270081 -0.264710 -0.262116 -0.246706 -0.235336 -0.222386 -0.126921 -0.090695 -0.073525 -0.050380 -0.002160 0.023810 0.035886 0.067023 0.081080 0.086588 0.095849 0.101256 0.116755 0.122316 0.126924 0.127918 0.131065 0.133797 0.138344 0.150993 0.160245 0.165467 0.173910 0.184019 0.192309 0.200858 0.222044 0.226531 0.233104 0.248266 0.249737 0.256144 0.274187 0.277628 0.288748 0.290975 0.305284 0.310159 0.317909 0.325972 0.327805 0.332170 0.342598 0.347794 0.351488 0.362005 0.363268 0.371177 0.379416 0.387335 0.392187 0.398506 0.404358 0.421097 0.428219 0.434580 0.469859 0.471021 0.478185 0.482753 0.494396 0.504784 0.510309 0.544738 0.551548 0.567561 0.592850 0.607726 0.627326 0.628246 0.636519 0.661549 0.681591 0.693506 0.709132 0.760569 0.781003 0.796752 0.822501 0.828613 0.857468 0.864131 0.874942 0.885570 0.897730 0.907832 0.926559 0.943273 0.951509 0.957347 0.975095 1.019403 1.033010 1.052220 1.059547 1.079044 1.095897 1.100243 1.106770 1.127635 1.180524 1.197926 1.211138 1.241997 1.272323 1.362185 1.419784 1.431351 1.647647 1.715422 1.796853 1.907718 22.238731 22.396936 22.431764 22.501382 22.532956 22.541108 22.544279 22.603126 22.607196 22.653785 22.659952 22.739934 31.521416 41.506419 41.534631 41.536948 52.966657 37.167729 29.114960 29.116769 29.116787 22.044823 15.954100 15.955005 15.957710 15.956328 15.957076 15.953082 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13099 0.86131 1.02732 0.91609 1.10347 1.41889 1.39257 0.34319 0.49303 0.50253 1.13244 0.85916 0.95350 0.93052 0.98703 1.17373 1.24147 0.18814 0.36088 0.42591 1.13255 0.85911 0.98147 0.84870 1.16619 1.17170 1.02805 0.29640 0.32708 0.36316 1.13257 0.85910 0.98269 0.85945 1.27176 1.01116 1.07535 0.36980 0.30028 0.30574 1.15983 0.83017 0.88995 0.78470 0.93350 1.04815 0.92913 -0.00209 0.19811 0.30172 1.17449 0.81374 0.74453 0.56028 0.71482 0.88575 0.91231 -0.04692 0.04640 0.08410 1.17421 0.81432 0.72519 0.72193 0.92676 0.94596 0.85179 0.19639 0.23362 0.13340 1.17460 0.81387 0.79059 0.34137 0.86395 0.85520 0.74926 0.10266 0.15483 0.17500 1.17470 0.81382 0.79623 0.34454 0.91181 0.73892 0.78316 0.03328 0.10072 0.10875 1.17460 0.81372 0.80468 0.31882 0.92670 0.80529 0.74875 -0.05366 0.13960 0.18612 1.17428 0.81389 0.75114 0.46993 0.88477 0.91722 0.83037 -0.09702 -0.21825 0.17562 1.17417 0.81429 0.72472 0.72416 0.85678 0.94757 0.94284 0.13543 0.23251 0.22468 1.17441 0.81399 0.75797 0.56449 0.91704 0.93255 0.74914 0.04335 0.16436 0.19808 1.17440 0.81400 0.75619 0.56304 0.93094 0.91650 0.75469 0.06278 0.11431 0.20928 1.17434 0.81413 0.75078 0.54883 0.93326 0.90226 0.79826 0.09024 0.11012 0.23454 1.17434 0.81413 0.75065 0.54983 0.91727 0.92028 0.79642 0.05263 0.15377 0.22921 1.17458 0.81395 0.78779 0.32011 0.68570 0.95321 0.83066 0.01339 -0.07220 0.15589 0.50593 0.24048 0.50680 0.24740 0.50778 0.25172 0.49922 0.21373 0.50267 0.25175 0.50449 0.23731 0.50837 0.20250 0.51003 0.21153 0.50797 0.22463 0.50814 0.22600 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 23 24 25 26 27 F O O O N C C C C C C C C C C C C H H H H H H H H H H -0.189396 -0.252777 -0.174406 -0.167906 -0.073180 0.110498 -0.723567 -0.021316 0.194076 0.135374 0.298055 -0.777140 -0.315383 -0.296139 -0.356755 -0.358515 0.336916 0.253588 0.245798 0.240503 0.287054 0.245584 0.258206 0.289123 0.278440 0.267404 0.265860 0.00000 1.37917346e-01 6.88820327e-01 -1.15281795e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3506 1.7508 -2.9302 3.4313 -91.3954 -104.6004 -97.5752 9.6753 -6.4630 -4.2170 6.4616 -6.7434 0.2818 9.6753 -6.4630 -4.2170 90.1494 22.3204 -5.4799 -56.7758 21.7682 -8.7020 0.4590 -4.9906 -12.1464 6.4368 -5346.7469 -848.9749 -422.6937 222.9692 11.4644 43.1329 -15.5400 9.3906 6.4638 -988.5743 -906.7270 -212.4390 -37.6235 -20.2332 -3.7082 0 -842.5143531 4.618E-9 5.454E-5 4.8040267,-5.0135483,0.2095215,7.1933279,-4.8050643,-3.1352021 C01 [X(C12H10F1N1O3)] 0.1379173 0.6888203 -1.152818 @ -0.000013013 -0.000007722 0.000003475 0.000137514 0.000008746 0.000043570 -0.000016236 0.000011875 -0.000006140 0.000050565 -0.000034427 -0.000022738 0.000094492 0.000021393 0.000054508 -0.000100660 -0.000052396 0.000206574 0.000033637 0.000034005 -0.000098212 0.000041374 0.000118049 -0.000063737 -0.000060823 -0.000013730 -0.000075018 -0.000159556 -0.000110434 -0.000127888 0.000005769 0.000047770 0.000007730 -0.000051590 0.000058763 -0.000031468 0.000032081 0.000027840 0.000013135 0.000031558 -0.000037204 0.000028872 -0.000086961 -0.000017220 0.000004685 -0.000087847 0.000037031 -0.000012111 0.000111143 -0.000025665 -0.000010323 -0.000008359 -0.000021527 0.000023343 -0.000010141 0.000028085 0.000013504 -0.000010428 -0.000029704 0.000004573 0.000016616 0.000015818 0.000027706 0.000000758 -0.000015539 0.000025829 0.000003653 -0.000006413 0.000000247 0.000009950 -0.000008144 -0.000001333 0.000005735 -0.000006934 -0.000002408 0.000020893 0.000006587 -0.000006163 0.000009877 -0.000028906 -0.000000211 225.1317031999999 AuxInfo=1/0/N:12,7,13,14,15,16,9,11,17,10,8,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:27FOO1O1N2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s5s6;s4s6;s2s5;s10;s9;s11;s11;s13;s14;s1s15s16;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271849 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.1317031999999 0 1 AuxInfo=1/0/N:12,7,13,14,15,16,9,11,17,10,8,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:27FOO1O1N2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s5s6;s4s6;s2s5;s10;s9;s11;s11;s13;s14;s1s15s16;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15330.inp" -scrdir="/scratch/" chk=000271849-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 000271849 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000055 0.012903 0.003162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.191637e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.1369452027 190 448 190 61 61 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 27 27 27 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 0 0 0 0 0 225.1317031999999 AuxInfo=1/0/N:12,7,13,14,15,16,9,11,17,10,8,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:27FOO1O1N2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s5s6;s4s6;s2s5;s10;s9;s11;s11;s13;s14;s1s15s16;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.416451 0.000000 8.906784 3.597553 0.000000 8.002571 2.713809 4.101526 0.000000 6.510421 2.333911 2.400392 3.798370 0.000000 7.806385 1.487729 2.511830 2.453507 2.428213 0.000000 8.708678 2.472568 3.122833 3.652303 3.559107 1.533324 0.000000 7.794235 2.389679 1.249747 3.345365 1.421866 1.583078 2.587144 0.000000 8.500489 2.476273 3.157588 1.252866 3.412851 1.560948 2.607113 2.549907 0.000000 5.645791 1.404133 3.429581 3.436707 1.332750 2.306769 3.440520 2.215648 3.304613 0.000000 4.186788 2.439843 4.812325 4.376925 2.489544 3.681826 4.712980 3.640381 4.541577 1.459128 0.000000 9.992191 3.858237 3.312655 2.444515 4.453858 2.599444 3.062062 3.266236 1.516372 4.639154 5.968133 0.000000 3.690582 3.738774 5.325280 5.495068 2.940367 4.785497 5.834214 4.325466 5.651874 2.483643 1.423111 6.998801 0.000000 3.691360 2.821590 5.922692 4.625911 3.756194 4.284758 5.163355 4.688376 4.987989 2.504160 1.422359 6.487222 2.467900 0.000000 2.414859 4.890663 6.730877 6.587341 4.345516 6.076461 7.082558 5.722853 6.884879 3.775708 2.451571 8.286745 1.406080 2.846107 0.000000 2.414145 4.228165 7.215426 5.878611 4.937048 5.689172 6.539150 6.003557 6.349050 3.789512 2.450895 7.857915 2.844746 1.407033 2.479051 0.000000 1.403329 5.045920 7.523018 6.714924 5.133146 6.414988 7.345864 6.397122 7.144638 4.242475 2.783459 8.626143 2.413902 2.414915 1.408694 1.408123 0.000000 9.677095 3.421126 2.872008 4.116209 4.039273 2.167967 1.102640 2.802893 2.909622 4.228560 5.595256 2.809234 6.610933 6.174930 7.921477 7.560486 8.297410 0.000000 8.372019 2.660911 3.409244 4.501120 3.530419 2.173476 1.103009 2.835731 3.548054 3.392280 4.526188 4.116765 5.550100 5.009084 6.750619 6.312044 7.039949 1.784511 0.000000 8.962375 2.811336 4.150779 3.715722 4.425294 2.189922 1.103163 3.553805 2.840445 4.044713 5.166149 3.273148 6.421719 5.330693 7.574867 6.671391 7.644837 1.799464 1.791436 0.000000 10.258392 4.178089 2.563044 3.209487 4.229766 2.763525 3.155226 2.910042 2.164883 4.719462 6.131730 1.106397 7.010066 6.858721 8.364275 8.237779 8.868894 2.628990 4.078912 3.667299 0.000000 10.527364 4.208677 3.947233 3.113545 5.137819 2.962701 2.880620 3.896836 2.168602 5.200423 6.520929 1.106423 7.649979 6.909346 8.921156 8.292413 9.166582 2.524889 3.966735 2.814108 1.782074 0.000000 10.467867 4.625012 4.109357 2.582148 5.171590 3.525806 4.131640 4.103252 2.149524 5.344653 6.584729 1.100476 7.580998 7.052593 8.822214 8.370775 9.136418 3.900753 5.192896 4.242616 1.811055 1.796011 0.000000 4.591500 4.067617 4.822150 5.699062 2.595002 4.822222 5.884343 4.011164 5.714984 2.676339 2.172766 6.922695 1.093892 3.449184 2.182385 3.938272 3.419110 6.513410 5.596104 6.624632 6.767824 7.640910 7.513131 0.000000 4.585534 2.457306 5.933668 4.131488 4.052720 3.920846 4.668163 4.685551 4.509169 2.721287 2.178726 5.992954 3.453327 1.093315 3.939227 2.176563 3.415516 5.725958 4.627785 4.633933 6.500383 6.289913 6.554472 4.341851 0.000000 2.638444 5.876723 7.347291 7.508158 5.030092 6.974798 7.988465 6.445420 7.788034 4.670742 3.455205 9.142309 2.189769 3.938891 1.093259 3.457902 2.172996 8.770058 7.618957 8.549052 9.139456 9.824659 9.660547 2.548261 5.032108 0.000000 2.636847 4.895056 8.113003 6.394440 5.909272 6.377567 7.132226 6.878338 6.944857 4.690566 3.454571 8.452995 3.937545 2.190512 3.457738 1.093302 2.172092 8.194088 6.930954 7.110759 8.935852 8.807498 8.928702 5.031245 2.539115 4.340879 0.000000 C12H10FNO3 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 0 0 0 0 0 225.1317031999999 AuxInfo=1/0/N:12,7,13,14,15,16,9,11,17,10,8,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1,16.1/rA:27FOO1O1N2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s5s6;s4s6;s2s5;s10;s9;s11;s11;s13;s14;s1s15s16;s7;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2099514 0.2227301 0.2071279 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= 7503 NPrTT= 39168 LenC2= 6639 LenP2D= 22268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -842.165714340323 -842.254563017746 -0.088848677423 -842.361516554045 -0.106953536299 -841.572954449203 0.788562104842 -842.443249748129 -0.870295298926 -842.476565849803 -0.033316101674 -842.511415720072 -0.034849870269 -842.514055135042 -0.002639414970 -842.514232774920 -0.000177639878 -842.514244666929 -0.000011892009 -842.514357893170 -0.000113226241 -842.514356139175 0.000001753994 -842.514358427324 -0.000002288149 -842.514358393511 0.000000033813 -842.514358448828 -0.000000055317 -842.514358452430 -0.000000003603 -842.514358452541 -0.000000000111 -842.514358452589 -0.000000000048 -842.514358452572 0.000000000017 -842.514358453 19 8.386628372170e+02 -4.257159464985e+03 1.432845324113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121601. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 6.18D+02 2.01D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.81D+02 2.85D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 8.72D-01 9.51D-02. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 4.49D-04 1.67D-03. 67 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 1.04D-07 3.08D-05. 12 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.71D-11 4.50D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 3.45D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.309 11.631 135.003 5.205 -9.041 88.227 451.459 69.236 317.916 13.900 -29.655 150.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1477.100S 2018-03-15T09:48:49.000+01:00 -24.29708 -18.83917 -18.78162 -18.77794 -14.02434 -10.03631 -10.02823 -10.02062 -10.01807 -10.00565 -9.95651 -9.94778 -9.94635 -9.94411 -9.94358 -9.92591 -9.91444 -1.12696 -1.04149 -0.97808 -0.97748 -0.86795 -0.82139 -0.76366 -0.72656 -0.71890 -0.68629 -0.64424 -0.60397 -0.59676 -0.55909 -0.54866 -0.51580 -0.50938 -0.47852 -0.45691 -0.45540 -0.43698 -0.42661 -0.41603 -0.41458 -0.40886 -0.40141 -0.39446 -0.39309 -0.38401 -0.37555 -0.36687 -0.36352 -0.36188 -0.35710 -0.35104 -0.33512 -0.32986 -0.32680 -0.27008 -0.26471 -0.26212 -0.24671 -0.23534 -0.22239 -0.12692 -0.09070 -0.07352 -0.05038 -0.00216 0.02381 0.03588 0.06702 0.08108 0.08658 0.09585 0.10125 0.11676 0.12232 0.12692 0.12792 0.13106 0.13380 0.13835 0.15099 0.16024 0.16546 0.17391 0.18401 0.19230 0.20086 0.22204 0.22653 0.23310 0.24826 0.24974 0.25614 0.27419 0.27763 0.28875 0.29098 0.30528 0.31015 0.31791 0.32595 0.32781 0.33216 0.34260 0.34779 0.35149 0.36200 0.36328 0.37118 0.37942 0.38733 0.39219 0.39851 0.40435 0.42110 0.42822 0.43458 0.46986 0.47102 0.47818 0.48275 0.49440 0.50479 0.51031 0.54473 0.55154 0.56757 0.59285 0.60773 0.62733 0.62825 0.63652 0.66155 0.68159 0.69351 0.70913 0.76057 0.78101 0.79672 0.82251 0.82860 0.85747 0.86413 0.87494 0.88557 0.89773 0.90783 0.92656 0.94327 0.95151 0.95735 0.97509 1.01940 1.03301 1.05222 1.05955 1.07904 1.09590 1.10024 1.10677 1.12764 1.18052 1.19793 1.21114 1.24200 1.27232 1.36219 1.41978 1.43135 1.64764 1.71543 1.79685 1.90772 22.23873 22.39693 22.43176 22.50138 22.53296 22.54111 22.54428 22.60313 22.60719 22.65379 22.65995 22.73993 31.52142 41.50642 41.53463 41.53695 52.96666 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 23 24 25 26 27 F O O O N C C C C C C C C C C C C H H H H H H H H H H -0.189394 -0.252774 -0.174396 -0.167880 -0.073198 0.110491 -0.723570 -0.021318 0.194061 0.135401 0.298055 -0.777137 -0.315359 -0.296166 -0.356753 -0.358513 0.336911 0.253582 0.245791 0.240494 0.287056 0.245578 0.258205 0.289116 0.278453 0.267406 0.265859 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 15 16 17 F O O O N C C C C C C C C C C C C -0.189394 -0.252774 -0.174396 -0.167880 -0.073198 0.110491 0.016297 -0.021318 0.194061 0.135401 0.298055 0.013702 -0.026242 -0.017713 -0.089348 -0.092654 0.336911 0.00000 1.41828755e-01 -7.24212992e-01 1.13045087e+00 2.46308989e+02 1.16306825e+01 1.35002747e+02 5.20454613e+00 -9.04101190e+00 8.82274250e+01 -1.9922 -0.0006 -0.0005 -0.0002 5.0284 10.3264 37.7969 48.2735 62.9447 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7816 48.2657 62.9417 88.8433 99.5903 149.2032 168.8692 180.7668 202.3494 231.4196 234.1486 273.0754 306.1965 323.8814 369.8946 384.4405 412.0714 413.5034 488.1178 506.7082 540.3668 575.2865 584.9722 621.4528 632.1001 660.8321 694.5049 721.6468 747.2988 786.1430 816.2327 827.4512 854.1855 870.8087 880.1608 955.1588 974.7750 980.7063 985.2121 1006.8233 1021.6201 1086.2308 1100.0367 1102.6814 1115.7085 1151.7767 1158.4449 1199.6811 1204.8418 1282.3175 1295.1572 1375.7593 1385.8340 1389.2378 1417.1214 1442.7944 1453.9778 1466.9306 1470.8970 1476.1295 1539.9976 1592.0756 1612.0372 1637.0536 1671.3764 2982.3815 3002.6061 3066.4832 3104.0798 3111.1291 3125.9570 3166.2783 3169.6283 3184.7919 3188.6382 5.9875 4.9780 4.6267 8.8932 6.7564 5.0188 6.3575 1.1207 1.5079 3.1337 2.3818 3.9214 4.8920 8.3242 7.4216 5.0142 2.9791 5.2487 3.9730 3.4107 3.9294 5.3993 6.4491 6.6320 5.2215 5.0099 7.2470 6.7743 4.7385 6.7482 4.1108 1.2472 1.6285 3.1480 5.7110 2.2213 1.3658 6.0781 1.3569 2.6527 1.6990 3.5122 2.0870 1.8296 1.8981 4.4474 1.3973 3.5742 2.3469 4.5991 1.3368 1.2405 6.1142 1.1944 4.1599 1.0575 1.0660 1.1005 2.6844 1.0523 6.8870 8.0092 6.3588 9.2242 11.9973 1.0372 1.0350 1.0965 1.1015 1.1002 1.1000 1.0897 1.0891 1.0974 1.0983 0.0050 0.0068 0.0108 0.0414 0.0395 0.0658 0.1068 0.0216 0.0364 0.0989 0.0769 0.1723 0.2702 0.5145 0.5983 0.4366 0.2980 0.5288 0.5577 0.5159 0.6760 1.0528 1.3002 1.5091 1.2292 1.2890 2.0595 2.0786 1.5591 2.4572 1.6136 0.5031 0.7001 1.4065 2.6067 1.1940 0.7646 3.4443 0.7760 1.5843 1.0448 2.4416 1.4879 1.3107 1.3921 3.4761 1.1048 3.0308 2.0073 4.4557 1.3212 1.3834 6.9185 1.3582 4.9220 1.2970 1.3277 1.3953 3.4219 1.3509 9.6232 11.9609 9.7359 14.5647 19.7462 5.4356 5.4980 6.0747 6.2531 6.2745 6.3329 6.4363 6.4465 6.5578 6.5796 1.4542 0.5531 3.6415 3.7718 1.3292 3.6813 0.9220 1.7808 0.0492 7.4951 1.0505 3.8087 1.2965 3.0376 0.6924 1.8044 0.1167 2.8955 17.1813 2.3793 1.9151 3.6793 44.6086 0.3567 16.1133 17.0534 4.8734 3.3624 13.1289 27.6600 33.2709 0.6469 72.8915 11.6882 2.6234 36.8935 0.4743 11.4012 0.3962 31.0863 7.3112 432.3004 6.5329 18.3291 46.1047 26.9258 86.5380 45.6348 20.0174 104.2297 21.7056 103.4410 29.4805 37.2831 31.7541 37.5840 24.3960 68.7129 399.2698 7.5382 351.7379 35.6196 283.0439 138.2776 61.4283 3.5238 12.1145 2.8128 12.5386 7.4813 6.2231 0.0712 0.7497 0.8870 3.8663 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.05 0.09 0.18 -0.02 -0.06 -0.16 -0.03 -0.01 -0.03 0.26 -0.11 0.03 -0.02 -0.02 -0.07 -0.02 -0.01 -0.05 -0.15 0.03 0.03 -0.02 -0.02 -0.06 0.13 -0.01 0.05 -0.02 -0.04 -0.12 -0.02 -0.03 -0.09 0.13 0.09 0.17 -0.03 0.03 0.07 -0.02 -0.05 -0.18 -0.04 0.07 0.15 -0.03 -0.02 -0.10 -0.04 0.04 0.08 -0.16 0.04 0.12 -0.24 0.04 -0.04 -0.17 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