Gaussian 16 GINC-NODE004 QSB14101 m-terphenyl ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP FOpt #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 216.1925999999999 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;22;23;24;25;27;29;7;8;9;10;15;17;19;20;21;26;28;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6735,-.0848,.0003;2.0749,-.0851,.0007;2.7758,1.1285,.0003;2.0753,2.3422,-.0005;.6739,2.3425,-.0009;-.027,1.129,-.0005;.1383,-1.0114,.0006;2.6097,-1.0118,.0013;3.8458,1.1283,.0006;.1391,3.2692,-.0016;2.8455,3.6758,-.001;2.1808,4.869,.3123;4.2112,3.6961,-.3147;2.8817,6.0826,.3119;1.138,4.8536,.5519;4.9121,4.9096,-.3151;4.7188,2.785,-.5539;4.2473,6.1028,-.0018;2.3741,6.9936,.5512;5.9549,4.9251,-.5546;4.7825,7.0294,-.0021;-1.567,1.1292,-.001;-2.2676,2.3018,.3123;-2.2678,-.0431,-.3147;-3.669,2.3021,.3119;-1.7325,3.1969,.5518;-3.6692,-.0428,-.3152;-1.7329,-.9384,-.554;-4.3698,1.1297,-.0019;-4.2039,3.1974,.5511;-4.2043,-.9379,-.5547;-5.4398,1.1299,-.0022; g16 Output=mterPhH_s.log nprocshared=12 mem=48GB chk=mterPhH_s #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/18=20,19=15,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=12,74=-55,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 m-terphenyl 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 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Berny optimization. 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 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 16 16 18 22 22 23 23 24 24 25 25 27 27 29 2 6 7 3 8 4 9 5 11 6 10 22 12 13 14 15 16 17 18 19 18 20 21 23 24 25 26 27 28 29 30 29 31 32 1.4014 1.4014 1.07 1.4014 1.07 1.4014 1.07 1.4014 1.54 1.4014 1.07 1.54 1.4014 1.4014 1.4014 1.07 1.4014 1.07 1.4014 1.07 1.4014 1.07 1.07 1.4014 1.4014 1.4014 1.07 1.4014 1.07 1.4014 1.07 1.4014 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 6 6 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 6 7 7 3 8 8 4 9 9 5 11 11 6 10 10 5 22 22 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 11 11 3 3 5 5 4 4 10 10 1 1 5 5 4 4 13 13 4 4 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 6 6 24 24 6 6 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 22 22 22 22 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 3 8 3 8 5 22 5 22 4 9 4 9 5 11 5 11 6 10 6 10 12 13 12 13 1 22 1 22 23 24 23 24 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 0.0001 180.0 -179.9998 0.0 -0.0002 179.9999 179.9998 -0.0002 -0.0001 179.9998 -180.0 0.0 0.0002 -179.9999 -179.9998 0.0001 -0.0002 179.9999 179.9999 0.0001 -164.9999 15.0 15.0 -165.0002 0.0002 -179.9998 -180.0 0.0 165.0 -15.0002 -15.0 164.9999 179.9998 -0.0001 -0.0001 -179.9999 -179.9998 0.0002 0.0001 -180.0 -0.0001 -179.9999 179.9998 -0.0001 0.0001 180.0 -179.9999 0.0 0.0002 -179.9999 -179.9999 0.0 -0.0002 179.9999 179.9999 0.0 179.9999 0.0001 0.0 -179.9998 -179.9999 0.0002 -0.0001 -179.9999 0.0 -179.9998 179.9998 0.0 0.0001 -179.9998 179.9999 0.0001 0.0 179.9999 179.9998 -0.0003 -0.0001 -180.0 179.9998 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 8 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00679 0.00757 0.01478 0.01492 0.01519 0.01712 0.01960 0.02070 0.02070 0.02070 0.02070 0.02070 0.02070 0.02070 0.02070 0.02070 0.02070 0.02070 0.02071 0.02071 0.02071 0.02071 0.02071 0.02071 0.02073 0.02078 0.02146 0.02165 0.02469 0.11755 0.14342 0.15989 0.15994 0.15996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16013 0.16444 0.19987 0.21788 0.22000 0.22002 0.22002 0.22033 0.23306 0.23469 0.24414 0.24792 0.25000 0.25017 0.25886 0.29125 0.33267 0.36567 0.37186 0.37230 0.37230 0.37230 0.37230 0.37230 0.37230 0.37230 0.37230 0.37232 0.37256 0.37306 0.37742 0.41175 0.41181 0.41365 0.41516 0.42344 0.43947 0.44363 0.45389 0.45389 0.45389 0.45389 0.45389 0.45389 0.45415 0.45445 0.45675 0.46131 0.49967 -4.20498036e-09 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 R29 R30 R31 R32 R33 R34 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 A48 A49 A50 A51 A52 A53 A54 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.62647 2.64209 2.04855 2.62653 2.04783 2.64207 2.04858 2.63960 2.80572 2.63966 2.05017 2.80567 2.64296 2.64294 2.62753 2.04916 2.62752 2.04907 2.63024 2.04786 2.63031 2.04785 2.04741 2.64295 2.64301 2.62749 2.04916 2.62746 2.04905 2.63030 2.04786 2.63025 2.04786 2.04742 2.09983 2.09400 2.08909 2.10139 2.09082 2.09084 2.09972 2.09418 2.08903 2.07281 2.10714 2.10321 2.11993 2.08113 2.08113 2.07269 2.10689 2.10359 2.10657 2.10657 2.07005 2.10689 2.08538 2.09067 2.10667 2.08561 2.09065 2.09766 2.08957 2.09592 2.09787 2.08956 2.09572 2.08723 2.09795 2.09800 2.10669 2.10645 2.07004 2.10685 2.08534 2.09075 2.10672 2.08567 2.09055 2.09768 2.08965 2.09583 2.09782 2.08957 2.09576 2.08726 2.09792 2.09800 0.00029 3.12382 -3.11654 0.00699 -0.00015 3.13517 3.11675 -0.03112 -0.00009 3.11671 -3.12362 -0.00682 -0.00023 -3.13529 -3.11711 0.03102 0.00037 -3.09277 3.13544 0.04230 -2.44951 0.69112 0.69873 -2.44382 -0.00018 -3.13551 3.09296 -0.04237 2.45037 -0.68942 -0.69762 2.44579 3.14118 0.02331 0.00053 -3.11734 -3.14125 0.02450 -0.00060 -3.11804 -0.00022 -3.13317 3.11757 -0.01538 0.00036 -3.13251 3.11773 -0.01514 -0.00003 3.14134 3.13289 -0.00892 -0.00004 -3.14141 3.13280 -0.00857 -3.13984 -0.02200 -0.00002 3.11782 3.13989 -0.02573 0.00007 3.11764 0.00017 3.13290 -3.11759 0.01514 -0.00026 3.13283 -3.11777 0.01532 -0.00036 3.14153 -3.13306 0.00883 0.00041 -3.14148 -3.13265 0.00865 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00006 0.00010 -0.00003 0.00001 0.00004 -0.00006 -0.00003 -0.00006 0.00006 -0.00009 0.00003 0.00012 0.00011 0.00000 -0.00001 -0.00002 -0.00017 0.00011 -0.00005 -0.00013 0.00000 -0.00012 0.00002 0.00008 0.00022 -0.00006 0.00009 -0.00008 -0.00007 0.00007 0.00008 0.00008 0.00008 -0.00007 -0.00007 -0.00002 -0.00004 -0.00003 -0.00005 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00006 0.00002 0.00008 0.00006 -0.00007 -0.00008 -0.00007 -0.00007 0.00007 0.00007 0.00002 0.00003 0.00003 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00006 -0.00002 2.62646 2.64209 2.04855 2.62653 2.04783 2.64208 2.04858 2.63960 2.80571 2.63966 2.05017 2.80566 2.64297 2.64294 2.62751 2.04915 2.62751 2.04907 2.63025 2.04786 2.63031 2.04785 2.04741 2.64296 2.64300 2.62747 2.04916 2.62746 2.04905 2.63031 2.04786 2.63025 2.04786 2.04742 2.09984 2.09400 2.08908 2.10139 2.09082 2.09084 2.09972 2.09418 2.08901 2.07280 2.10713 2.10324 2.11995 2.08112 2.08112 2.07268 2.10688 2.10361 2.10657 2.10657 2.07005 2.10689 2.08536 2.09069 2.10667 2.08560 2.09067 2.09765 2.08962 2.09588 2.09787 2.08960 2.09569 2.08724 2.09795 2.09799 2.10669 2.10645 2.07004 2.10686 2.08532 2.09077 2.10672 2.08566 2.09056 2.09767 2.08970 2.09579 2.09782 2.08961 2.09572 2.08727 2.09792 2.09800 0.00027 3.12388 -3.11658 0.00703 -0.00008 3.13510 3.11685 -0.03116 -0.00008 3.11675 -3.12369 -0.00685 -0.00030 -3.13523 -3.11720 0.03105 0.00050 -3.09265 3.13544 0.04229 -2.44953 0.69094 0.69884 -2.44387 -0.00031 -3.13551 3.09284 -0.04235 2.45045 -0.68919 -0.69767 2.44587 3.14110 0.02324 0.00060 -3.11726 -3.14117 0.02458 -0.00067 -3.11811 -0.00024 -3.13321 3.11754 -0.01543 0.00039 -3.13252 3.11776 -0.01516 -0.00005 3.14136 3.13288 -0.00889 -0.00002 -3.14143 3.13286 -0.00855 -3.13977 -0.02194 -0.00009 3.11774 3.13981 -0.02580 0.00014 3.11771 0.00019 3.13294 -3.11756 0.01519 -0.00029 3.13284 -3.11779 0.01533 -0.00034 3.14151 -3.13305 0.00880 0.00039 -3.14147 -3.13271 0.00863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000437 0.000124 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.585028e-09 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 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 16 16 18 22 22 23 23 24 24 25 25 27 27 29 2 6 7 3 8 4 9 5 11 6 10 22 12 13 14 15 16 17 18 19 18 20 21 23 24 25 26 27 28 29 30 29 31 32 1.3899 1.3981 1.084 1.3899 1.0837 1.3981 1.0841 1.3968 1.4847 1.3968 1.0849 1.4847 1.3986 1.3986 1.3904 1.0844 1.3904 1.0843 1.3919 1.0837 1.3919 1.0837 1.0834 1.3986 1.3986 1.3904 1.0844 1.3904 1.0843 1.3919 1.0837 1.3919 1.0837 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 6 6 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 6 7 7 3 8 8 4 9 9 5 11 11 6 10 10 5 22 22 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 120.3115 119.9772 119.6962 120.4009 119.7949 119.7962 120.3049 119.9875 119.6925 118.7634 120.7305 120.5051 121.463 119.2398 119.2399 118.7565 120.7159 120.5266 120.6976 120.6975 118.605 120.7158 119.4837 119.7866 120.7033 119.4967 119.7856 120.1872 119.7234 120.0876 120.1992 119.7228 120.0761 119.5896 120.2039 120.2065 120.7047 120.6908 118.6044 120.7139 119.4813 119.7909 120.706 119.5002 119.7796 120.1881 119.728 120.0819 120.1964 119.7235 120.0783 119.5912 120.2021 120.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 11 11 3 3 5 5 4 4 10 10 1 1 5 5 4 4 13 13 4 4 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 6 6 24 24 6 6 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 22 22 22 22 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 3 8 3 8 5 22 5 22 4 9 4 9 5 11 5 11 6 10 6 10 12 13 12 13 1 22 1 22 23 24 23 24 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 0.0163 178.9817 -178.5646 0.4007 -0.0085 179.6318 178.5765 -1.7833 -0.0052 178.5745 -178.9705 -0.3908 -0.0134 -179.6388 -178.5973 1.7774 0.0214 -177.2025 179.6477 2.4238 -140.3468 39.598 40.0343 -140.0208 -0.0106 -179.6515 177.2133 -2.4276 140.3956 -39.5007 -39.9705 140.1332 179.9764 1.3358 0.0304 -178.6102 -179.9803 1.4036 -0.0343 -178.6504 -0.0127 -179.5177 178.6237 -0.8812 0.0206 -179.4798 178.6327 -0.8677 -0.0017 179.9858 179.5015 -0.511 -0.0022 -179.9897 179.4964 -0.4911 -179.8997 -1.2608 -0.0013 178.6377 179.9023 -1.474 0.0038 178.6275 0.0098 179.5021 -178.6249 0.8673 -0.015 179.4977 -178.6348 0.8778 -0.0207 179.9963 -179.5112 0.5058 0.0233 -179.9937 -179.4876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 7 8 9 10 15 17 19 20 21 26 28 30 31 32 1 2 3 4 5 6 11 12 13 14 16 18 22 23 24 25 27 29 6-311++G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 32 32 32 1.00e+00 60 F C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 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 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;22;23;24;25;27;29;7;8;9;10;15;17;19;20;21;26;28;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6735,-.0848,.0003;2.0749,-.085,.0007;2.7758,1.1285,.0003;2.0753,2.3422,-.0005;.6739,2.3425,-.0009;-.027,1.129,-.0005;.1383,-1.0114,.0006;2.6097,-1.0118,.0013;3.8458,1.1283,.0006;.139,3.2692,-.0016;2.8455,3.6758,-.001;2.1807,4.869,.3123;4.2112,3.6961,-.3147;2.8817,6.0826,.3119;1.138,4.8536,.5519;4.9121,4.9096,-.3151;4.7188,2.785,-.5539;4.2473,6.1028,-.0018;2.3741,6.9936,.5512;5.9548,4.9251,-.5546;4.7825,7.0294,-.0021;-1.567,1.1292,-.001;-2.2676,2.3018,.3123;-2.2678,-.0431,-.3147;-3.669,2.3021,.3119;-1.7325,3.1969,.5518;-3.6692,-.0428,-.3152;-1.7329,-.9384,-.554;-4.3698,1.1297,-.0019;-4.2039,3.1973,.5511;-4.2043,-.9379,-.5547;-5.4398,1.1299,-.0022; 0.000000 1.401400 0.000000 2.427296 1.401400 0.000000 2.802800 2.427296 1.401400 0.000000 2.427296 2.802800 2.427296 1.401400 0.000000 1.401400 2.427296 2.802800 2.427296 1.401400 0.000000 1.070000 2.146700 3.396345 3.872800 3.396345 2.146700 0.000000 2.146700 1.070000 2.146700 3.396345 3.872800 3.396345 2.471400 0.000000 3.396345 2.146700 1.070000 2.146700 3.396345 3.872800 4.280590 2.471400 0.000000 3.396345 3.872800 3.396345 2.146700 1.070000 2.146700 4.280590 4.942800 4.280590 0.000000 4.342800 3.838989 2.548270 1.540000 2.548270 3.838989 5.412800 4.693509 2.736837 2.736837 0.000000 5.187469 4.965007 3.800424 2.548270 2.958414 4.354342 6.232802 5.904646 4.106418 2.612749 1.401400 0.000000 5.187469 4.354341 2.958414 2.548270 3.800424 4.965008 6.232802 4.982833 2.612749 4.106419 1.401400 2.427296 0.000000 6.558176 6.227938 4.965007 3.838989 4.354342 5.752931 7.612271 7.106353 5.056802 3.941452 2.427296 1.401400 2.802800 0.000000 4.990735 5.056803 4.106419 2.736837 2.612749 3.941451 5.974991 6.072165 4.638255 1.953028 2.146700 1.070000 3.396345 2.146700 0.000000 6.558176 5.752930 4.354341 3.838989 4.965008 6.227939 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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 0 216.1925999999999 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;22;23;24;25;27;29;7;8;9;10;15;17;19;20;21;26;28;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6581,-.0435,.3531;2.0437,-.0317,.4624;2.7477,1.1617,.3536;2.0687,2.3638,.1328;.6763,2.3391,.0244;-.0424,1.1461,.1321;.1141,-.9747,.4623;2.5769,-.9563,.6502;3.8262,1.1665,.4629;.1452,3.26,-.1924;2.8118,3.6429,.0072;2.3141,4.8172,.581;4.025,3.6987,-.6866;3.01,6.0153,.464;1.3863,4.7857,1.1414;4.7212,4.8965,-.804;4.4133,2.8017,-1.156;4.2162,6.0591,-.2291;2.6134,6.9139,.9217;5.6556,4.9233,-1.3523;4.7586,6.9926,-.3206;-1.5217,1.1429,.0059;-2.2895,2.1619,.5786;-2.1768,.1193,-.6864;-3.6751,2.158,.4623;-1.7981,2.9506,1.1375;-3.5623,.1149,-.8031;-1.5943,-.666,-1.1552;-4.3165,1.1341,-.2289;-4.255,2.9512,.9192;-4.0529,-.6817,-1.3501;-5.3961,1.1308,-.3197; 0.000000 1.389867 0.000000 2.412197 1.389901 0.000000 2.798747 2.418205 1.398126 0.000000 2.405218 2.771717 2.405267 1.396814 0.000000 1.398133 2.418263 2.798872 2.437019 1.396849 0.000000 1.084045 2.147679 3.392953 3.882601 3.389587 2.152122 0.000000 2.145428 1.083665 2.145472 3.398332 3.855288 3.398361 2.469994 0.000000 3.393035 2.147833 1.084063 2.152090 3.389605 3.882749 4.285402 2.470226 0.000000 3.387242 3.855916 3.387265 2.146754 1.084903 2.146787 4.285114 4.939576 4.285075 0.000000 4.283445 3.781623 2.506123 1.484722 2.502190 3.794226 5.367317 4.649903 2.714708 2.701370 0.000000 5.140105 4.857965 3.688173 2.506116 3.022148 4.385345 6.196864 5.779914 3.953318 2.779787 1.398594 0.000000 5.140082 4.377432 3.024852 2.506108 3.683436 4.871240 6.201284 5.054983 2.788027 3.935625 1.398585 2.405222 0.000000 6.500160 6.123746 4.861903 3.785403 4.376497 5.756340 7.566153 6.987487 4.917042 4.028587 2.424030 1.390428 2.778584 0.000000 4.947011 4.909317 3.950660 2.710872 2.781684 4.038096 5.938249 5.884698 4.417349 2.376364 2.150528 1.084366 3.389088 2.146424 0.000000 6.500080 5.749835 4.379894 3.785295 4.856771 6.134603 7.569721 6.400620 4.039705 4.898196 2.423869 2.778315 1.390423 2.405807 3.862506 0.000000 4.947062 4.032672 2.782527 2.711084 3.946196 4.924713 5.946696 4.555974 2.374722 4.399422 2.150621 3.389138 1.084319 3.862730 4.286864 2.146370 0.000000 7.088097 6.503628 5.145973 4.289388 5.141430 6.511815 8.171979 7.257891 4.956753 4.940645 2.804667 2.411802 2.411977 1.391861 3.392416 1.391900 3.392501 0.000000 7.249284 6.984137 5.781780 4.650068 5.048440 6.398748 8.287885 7.875000 5.891950 4.548035 3.402232 2.145186 3.862232 1.083682 2.466456 3.389860 4.946402 2.150342 0.000000 7.249270 6.394651 5.051289 4.650034 5.776412 6.995505 8.293844 6.932391 4.555815 5.871652 3.402104 3.861958 2.145171 3.389772 4.946174 1.083677 2.466398 2.150251 4.288196 0.000000 8.171534 7.571339 6.204628 5.372829 6.199947 7.578596 9.255418 8.299818 5.952058 5.935677 3.888107 3.394232 3.394378 2.151373 4.287233 2.151436 4.287268 1.083441 2.480206 2.480097 0.000000 2.505924 3.781503 4.283544 3.794374 2.502464 1.484694 2.714459 4.649677 5.367438 2.701833 5.002979 5.342730 6.146300 6.669797 4.797491 7.329366 6.270993 7.559670 7.158406 8.224929 8.588810 0.000000 3.688295 4.858223 5.140495 4.385582 3.022340 2.506175 3.953436 5.780150 6.197320 2.779931 5.342657 5.314497 6.620809 6.553344 4.551106 7.651161 6.953104 7.626634 6.836522 8.630083 8.591853 1.398586 0.000000 3.023927 4.376631 5.139918 4.871611 3.684113 2.506031 2.786521 5.053777 6.201095 3.936917 6.146820 6.621529 7.160555 7.936516 6.149115 8.391532 7.130534 8.738494 8.467504 9.212355 9.771129 1.398620 2.405240 0.000000 4.861576 6.123608 6.500464 5.756845 4.377064 3.785395 4.916443 6.987146 7.566521 4.029572 6.670252 6.554058 7.936247 7.718084 5.743121 8.921929 8.273710 8.830045 7.897797 9.899527 9.752598 2.423983 1.390407 2.778532 0.000000 3.951281 4.910085 4.947572 4.037983 2.781225 2.710940 4.418191 5.885664 5.938921 2.374980 4.796696 4.550142 6.147726 5.741373 3.675292 7.075117 6.622907 6.906694 5.934294 8.102318 7.839245 2.150498 1.084370 3.389102 2.146455 0.000000 4.378812 5.748876 6.499962 6.135224 4.857707 3.785233 4.037841 6.399092 7.569574 4.899999 7.330292 7.652419 8.391866 8.922715 7.077147 9.564534 8.423354 9.806576 9.345643 10.411114 10.806131 2.423906 2.778378 1.390393 2.405830 3.862576 0.000000 2.781433 4.031625 4.946738 4.925044 3.946866 2.711036 2.372841 4.554405 5.946309 4.400694 6.271556 6.953844 7.130676 8.274108 6.624171 8.423235 6.936584 8.935760 8.914806 9.156429 9.985485 2.150682 3.389165 1.084310 3.862666 4.286892 2.146272 0.000000 5.145116 6.502942 7.088175 6.512499 5.142330 4.289330 4.955276 7.256742 8.172072 4.942368 7.560593 7.627931 8.738742 8.830774 6.908912 9.806424 8.935792 9.852033 9.096872 10.726660 10.802155 2.804637 2.411824 2.411891 1.391895 3.392472 1.391869 3.392377 0.000000 5.781649 6.984241 7.249797 6.399363 5.049016 4.650143 5.891579 7.874954 8.288501 4.548899 7.158922 6.837306 8.467256 7.897799 5.936186 9.344825 8.914437 9.096091 7.929539 10.357015 9.955608 3.402221 2.145214 3.862178 1.083680 2.466582 3.389833 4.946337 2.150311 0.000000 5.049940 6.393365 7.249007 6.996202 5.777467 4.649948 4.553465 6.930339 8.293515 5.873723 8.226094 8.631635 9.212981 9.900699 8.104574 10.411476 9.156799 10.727216 10.358247 11.210238 11.730122 3.402145 3.862022 2.145154 3.389811 4.946245 1.083679 2.466279 2.150249 4.288171 0.000000 6.203652 7.570532 8.171620 7.579420 6.200981 5.372777 5.950346 8.298444 9.255519 5.937654 8.589998 8.593488 9.771644 9.753704 7.841800 10.806274 9.985744 10.802492 9.956806 11.729834 11.725128 3.888084 3.394240 3.394310 2.151390 4.287279 2.151415 4.287152 1.083447 2.480120 2.480109 0.000000 0.9643364 0.2062839 0.1769324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 32 MxSgA2= 32. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 32 MxSgA2= 32. 1 -7.87331309e-03 1.36505286e-02 -4.80537915e-03 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 6 6 6 6 6 6 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.014301329 0.013979623 -0.000352878 -0.010299397 0.017886865 -0.000571722 -0.019276316 -0.005411532 -0.000355376 0.011697743 0.022419384 0.000236115 0.011513263 -0.020007318 0.000684255 -0.025256540 0.001106782 0.000236649 -0.001728748 -0.007853474 0.001372102 0.004777586 -0.008287346 0.000295731 0.007639698 -0.002441296 0.001375420 -0.002933197 0.005092829 -0.002738336 -0.013248166 -0.022626205 -0.000142291 0.020207998 0.005586086 -0.004238132 -0.005115305 0.020143652 0.004262566 0.008076861 -0.016990978 -0.004448359 -0.007292978 0.002144089 0.003383061 -0.018863891 -0.001455208 0.004469480 0.005419143 -0.005183732 -0.003387278 -0.008440239 -0.014627585 -0.000000890 -0.004685991 0.008072867 0.002323194 0.009334458 -0.000029930 -0.002311639 0.004794075 0.008322545 0.000000710 0.026240384 0.000155922 -0.000139784 -0.014886908 -0.014700224 -0.004267092 -0.014844867 0.014516049 0.004268817 0.010636248 -0.015509393 -0.004448356 0.001790010 0.007372474 0.003397475 0.010638958 0.015605305 0.004493115 0.001792051 -0.007282834 -0.003388219 0.016885839 -0.000008739 -0.000005207 -0.004644299 0.008104731 0.002320325 -0.004634725 -0.008102045 -0.002324730 -0.009594079 0.000008635 0.000001273 0.026240384 0.009892843 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) Closed 1 1 1 -694.237075526846 -694.237077344016 -0.000001817170 -694.237077397449 -0.000000053433 -694.237077440701 -0.000000043252 -694.237077441934 -0.000000001233 -694.237077442323 -0.000000000389 -694.237077442345 -0.000000000021 -694.237077442352 -0.000000000008 -694.237077442352 0.000000000000 -694.237077442 9 6.913075675286e+02 -3.830592178465e+03 1.334737055293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6441916122 LenY= 6441653466 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) PT18356.700S 2026-02-27T15:22:13.000 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 28 29 30 31 32 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H H -0.793264 -0.692220 -0.793266 1.214232 -0.956489 1.214252 0.124033 0.250277 0.124179 -0.068280 1.798257 -0.523754 -0.640534 -0.479923 0.082812 -0.515486 0.124049 -0.335837 0.241157 0.235964 0.201664 1.798076 -0.523594 -0.640690 -0.479950 0.082670 -0.515304 0.124004 -0.335853 0.241172 0.235973 0.201675 -0.00000 -10.54962 -10.54922 -10.54922 -10.54912 -10.54912 -10.54871 -10.54850 -10.54850 -10.54847 -10.54831 -10.54831 -10.54737 -10.54737 -0.98967 -0.97360 -0.95655 -0.89299 -0.87339 -0.85054 -0.85016 -0.82909 -0.81738 -0.72165 -0.72000 -0.69395 -0.69344 -0.67057 -0.65401 -0.61941 -0.59130 -0.57389 -0.55081 -0.54770 -0.52871 -0.52557 -0.50783 -0.50635 -0.49703 -0.49470 -0.49007 -0.48978 -0.46128 -0.44595 -0.43587 -0.43435 -0.42924 -0.41211 -0.40796 -0.39578 -0.39547 -0.34593 -0.33268 -0.31486 -0.31477 -0.29351 -0.28038 -0.01672 -0.00869 -0.00415 0.00338 0.00552 0.01025 0.01312 0.01332 0.01703 0.02368 0.02795 0.02862 0.03025 0.03993 0.04053 0.04789 0.04852 0.05022 0.05150 0.06492 0.06973 0.07521 0.08299 0.08787 0.09001 0.09769 0.10456 0.10747 0.11197 0.11209 0.11589 0.12151 0.12290 0.12447 0.12662 0.13011 0.13307 0.13407 0.13740 0.13814 0.13855 0.14285 0.14406 0.14562 0.14732 0.14898 0.15538 0.15619 0.15928 0.16226 0.16839 0.16881 0.17066 0.17496 0.18262 0.18407 0.18764 0.19106 0.19495 0.19790 0.19804 0.20283 0.20794 0.21278 0.21432 0.21507 0.22155 0.22280 0.23190 0.23212 0.23659 0.23962 0.23973 0.24694 0.24704 0.25300 0.25370 0.25517 0.25897 0.26036 0.27093 0.27400 0.27794 0.29003 0.29080 0.29632 0.30026 0.30094 0.30484 0.30887 0.31421 0.31628 0.31953 0.31983 0.32295 0.32623 0.32651 0.33241 0.33810 0.33829 0.34311 0.35434 0.35645 0.36193 0.36659 0.37052 0.37958 0.38005 0.38589 0.39307 0.39886 0.41483 0.41761 0.42544 0.42864 0.46488 0.47098 0.52210 0.53069 0.53934 0.53943 0.56045 0.56768 0.57381 0.58161 0.58511 0.58753 0.59038 0.59064 0.59852 0.59981 0.60623 0.61175 0.61281 0.61749 0.62032 0.62423 0.62884 0.64670 0.64691 0.65048 0.65362 0.66292 0.66954 0.66962 0.67623 0.68272 0.68866 0.69399 0.70218 0.70444 0.71277 0.71781 0.73372 0.73455 0.74979 0.75994 0.76043 0.76728 0.77024 0.77150 0.77362 0.78261 0.78802 0.79279 0.79690 0.80535 0.81184 0.81414 0.82083 0.82957 0.85077 0.85750 0.86343 0.86576 0.87137 0.88059 0.88693 0.88891 0.89550 0.89560 0.90387 0.91173 0.91621 0.91772 0.93351 0.94569 0.94982 0.95433 0.96454 0.96740 0.97537 0.98276 0.99619 1.00397 1.00974 1.01359 1.02065 1.02736 1.03401 1.03462 1.06727 1.07050 1.08512 1.10048 1.10188 1.10900 1.11373 1.13370 1.14105 1.14787 1.15208 1.16609 1.18205 1.19406 1.19996 1.20432 1.21352 1.21932 1.23347 1.33161 1.33968 1.34855 1.35410 1.38248 1.41490 1.48803 1.52320 1.52783 1.53093 1.53644 1.54298 1.55194 1.55289 1.56328 1.56490 1.57598 1.57822 1.59304 1.59580 1.61244 1.61277 1.61721 1.61920 1.63234 1.63516 1.64838 1.67235 1.67686 1.69391 1.69542 1.69996 1.70208 1.72031 1.72056 1.75716 1.76253 1.77325 1.77724 1.78490 1.78798 1.79163 1.79972 1.81155 1.81271 1.82037 1.85046 1.85683 1.87971 1.88069 1.89326 1.92157 1.94649 1.95226 1.95509 1.95944 1.96658 1.97282 1.97554 1.98275 1.98483 1.98750 1.98805 2.00241 2.01346 2.01993 2.02642 2.03079 2.04356 2.05108 2.05447 2.06098 2.06951 2.08231 2.10512 2.11120 2.11179 2.12103 2.12796 2.16088 2.19862 2.26014 2.26902 2.29861 2.30318 2.31720 2.37668 2.37775 2.37997 2.41384 2.43849 2.45471 2.46529 2.47190 2.48216 2.51000 2.52064 2.52135 2.53465 2.53778 2.54394 2.55179 2.65226 2.65675 2.68219 2.68284 2.68437 2.71093 2.72675 2.72941 2.73074 2.73322 2.73806 2.73869 2.74460 2.75260 2.75867 2.76072 2.76904 2.77308 2.78673 2.80024 2.80376 2.82142 2.83806 2.85032 2.85397 2.86284 2.86441 2.87101 2.87605 2.87798 2.90833 2.92955 2.93413 2.94668 2.94864 2.96422 2.98193 2.98880 2.99234 3.00635 3.00896 3.03938 3.06899 3.08543 3.11147 3.14617 3.16614 3.18044 3.26402 3.26808 3.28987 3.29570 3.30428 3.41860 3.43253 3.44020 3.44220 3.46077 3.47266 3.55556 3.55879 3.58593 3.59149 3.59409 3.60268 3.66208 3.69292 3.70080 3.70129 3.83815 3.85329 4.03738 4.04486 4.07429 4.08842 4.09168 4.17363 4.18401 4.19998 4.20041 4.21269 4.22417 4.46342 4.60673 4.84620 4.86617 4.88644 23.64620 23.76845 23.82381 24.02747 24.03225 24.05073 24.05385 24.05771 24.06909 24.14187 24.14452 24.17258 24.17759 24.18101 24.18168 24.25666 24.27203 24.27947 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 28 29 30 31 32 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H H -0.643032 -0.260474 -0.642867 0.935211 -1.759269 0.934125 0.188528 0.237708 0.188673 0.179564 1.593153 -0.818350 -0.358153 -0.313877 0.178551 -0.400677 0.199090 -0.426821 0.235931 0.227739 0.204989 1.593407 -0.818299 -0.357837 -0.314716 0.177940 -0.401591 0.198930 -0.426285 0.235982 0.227754 0.204974 -0.00000 -7.96832786e-03 1.36599654e-02 -8.25434105e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0203 0.0347 -0.0210 0.0453 -91.9481 -92.7981 -111.0445 0.8893 -2.5218 4.2805 6.6488 5.7988 -12.4476 0.8893 -2.5218 4.2805 -197.4099 -659.7678 -3.1446 -41.4999 -216.5107 -28.4689 -71.9075 -265.1105 21.8530 -26.1532 -5109.7190 -5597.2150 -320.2386 -1493.0567 -120.7879 -1322.4878 120.9012 0.9823 -13.2480 -1751.9256 -1030.1595 -1158.3067 -83.3401 -70.7961 -568.1266 0 -694.2370774 4.694E-9 4.68E-6 4.9432267,4.3112602,-9.2544869,0.6611796,-1.8749254,3.1824404 C01 [X(C18H14)] -0.0079683 0.01366 -0.0082543 0.000002085 -0.000000982 -0.000003790 0.000000070 0.000000008 0.000004506 -0.000000132 -0.000002015 -0.000003337 -0.000002211 0.000006956 0.000011490 0.000004455 -0.000008151 -0.000004401 -0.000004853 0.000005766 0.000011972 -0.000001658 -0.000000476 -0.000000372 -0.000000559 0.000000968 0.000000293 0.000001214 0.000001199 -0.000000418 -0.000000320 0.000000558 -0.000002945 0.000000958 -0.000002115 -0.000013801 0.000003566 0.000009485 0.000001622 0.000000665 0.000001442 0.000005676 -0.000012411 -0.000006256 0.000007410 0.000000436 -0.000001906 -0.000000147 0.000000017 -0.000008254 -0.000003620 -0.000000804 -0.000002199 0.000001279 0.000003897 0.000003421 -0.000003728 0.000003462 0.000002193 -0.000003497 0.000000208 0.000003515 0.000001703 0.000000125 -0.000000676 -0.000000152 0.000001510 -0.000003737 -0.000013773 -0.000010725 0.000002482 0.000001501 0.000000010 0.000001140 0.000006271 0.000011647 0.000007571 0.000007308 0.000001673 -0.000001635 -0.000000091 0.000006248 -0.000003784 -0.000003068 0.000002201 -0.000000659 0.000001284 -0.000004767 -0.000002681 -0.000003676 -0.000003580 -0.000002026 -0.000003243 -0.000003070 0.000001453 0.000001825 0.000000646 -0.000000605 -0.000000082 216.1925999999999 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;22;23;24;25;27;29;7;8;9;10;15;17;19;20;21;26;28;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6581,-.0435,.3531;2.0437,-.0317,.4624;2.7477,1.1617,.3536;2.0687,2.3638,.1328;.6763,2.3391,.0244;-.0424,1.1461,.1321;.1141,-.9747,.4623;2.5769,-.9563,.6502;3.8262,1.1665,.4629;.1452,3.26,-.1924;2.8118,3.6429,.0072;2.3141,4.8172,.581;4.025,3.6987,-.6866;3.01,6.0153,.464;1.3863,4.7857,1.1414;4.7212,4.8965,-.804;4.4133,2.8017,-1.156;4.2162,6.0592,-.2291;2.6134,6.9139,.9217;5.6556,4.9233,-1.3523;4.7586,6.9926,-.3206;-1.5217,1.1429,.0059;-2.2895,2.1619,.5786;-2.1768,.1193,-.6864;-3.6751,2.158,.4623;-1.7981,2.9506,1.1375;-3.5623,.1149,-.8031;-1.5943,-.666,-1.1552;-4.3165,1.1341,-.2289;-4.255,2.9512,.9192;-4.0529,-.6817,-1.3501;-5.3961,1.1308,-.3197; Gaussian 16 GINC-NODE004 QSB14101 m-terphenyl ES64L-G16RevC.01 RM062X GenECP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/GenECP Freq 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 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;16;18;22;23;24;25;27;29;7;8;9;10;15;17;19;20;21;26;28;30;31;32/rA:32nC0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6581,-.0435,.3531;2.0437,-.0317,.4624;2.7477,1.1617,.3536;2.0687,2.3638,.1328;.6763,2.3391,.0244;-.0424,1.1461,.1321;.1141,-.9747,.4623;2.5769,-.9563,.6502;3.8262,1.1665,.4629;.1452,3.26,-.1924;2.8118,3.6429,.0072;2.3141,4.8172,.581;4.025,3.6987,-.6866;3.01,6.0153,.464;1.3863,4.7857,1.1414;4.7212,4.8965,-.804;4.4133,2.8017,-1.156;4.2162,6.0591,-.2291;2.6134,6.9139,.9217;5.6556,4.9233,-1.3523;4.7586,6.9926,-.3206;-1.5217,1.1429,.0059;-2.2895,2.1619,.5786;-2.1768,.1193,-.6864;-3.6751,2.158,.4623;-1.7981,2.9506,1.1375;-3.5623,.1149,-.8031;-1.5943,-.666,-1.1552;-4.3165,1.1341,-.2289;-4.255,2.9512,.9192;-4.0529,-.6817,-1.3501;-5.3961,1.1308,-.3197; m-terphenyl Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "mterPhH_s.chk" Berny optimization. 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 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 16 16 18 22 22 23 23 24 24 25 25 27 27 29 2 6 7 3 8 4 9 5 11 6 10 22 12 13 14 15 16 17 18 19 18 20 21 23 24 25 26 27 28 29 30 29 31 32 1.3899 1.3981 1.084 1.3899 1.0837 1.3981 1.0841 1.3968 1.4847 1.3968 1.0849 1.4847 1.3986 1.3986 1.3904 1.0844 1.3904 1.0843 1.3919 1.0837 1.3919 1.0837 1.0834 1.3986 1.3986 1.3904 1.0844 1.3904 1.0843 1.3919 1.0837 1.3919 1.0837 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A48 A49 A50 A51 A52 A53 A54 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 6 6 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 6 7 7 3 8 8 4 9 9 5 11 11 6 10 10 5 22 22 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 120.3115 119.9772 119.6962 120.4009 119.7949 119.7962 120.3049 119.9875 119.6925 118.7634 120.7305 120.5051 121.463 119.2398 119.2399 118.7565 120.7159 120.5266 120.6976 120.6975 118.605 120.7158 119.4837 119.7866 120.7033 119.4967 119.7856 120.1872 119.7234 120.0876 120.1992 119.7228 120.0761 119.5896 120.2039 120.2065 120.7047 120.6908 118.6044 120.7139 119.4813 119.7909 120.706 119.5002 119.7796 120.1881 119.728 120.0819 120.1964 119.7235 120.0783 119.5912 120.2021 120.2067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 11 11 3 3 5 5 4 4 10 10 1 1 5 5 4 4 13 13 4 4 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 6 6 24 24 6 6 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 22 22 22 22 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 3 8 3 8 5 22 5 22 4 9 4 9 5 11 5 11 6 10 6 10 12 13 12 13 1 22 1 22 23 24 23 24 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 0.0163 178.9817 -178.5646 0.4007 -0.0085 179.6318 178.5765 -1.7833 -0.0052 178.5745 -178.9705 -0.3908 -0.0134 -179.6388 -178.5973 1.7774 0.0214 -177.2025 179.6477 2.4238 -140.3468 39.598 40.0343 -140.0208 -0.0106 -179.6515 177.2133 -2.4276 140.3956 -39.5007 -39.9705 140.1332 179.9764 1.3358 0.0304 -178.6102 -179.9803 1.4036 -0.0343 -178.6504 -0.0127 -179.5177 178.6237 -0.8812 0.0206 -179.4798 178.6327 -0.8677 -0.0017 179.9858 179.5015 -0.511 -0.0022 -179.9897 179.4964 -0.4911 -179.8997 -1.2608 -0.0013 178.6377 179.9023 -1.474 0.0038 178.6275 0.0098 179.5021 -178.6249 0.8673 -0.015 179.4977 -178.6348 0.8778 -0.0207 179.9963 -179.5112 0.5058 0.0233 -179.9937 -179.4876 0.4954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00748 0.00766 0.01585 0.01617 0.01740 0.01756 0.01775 0.01781 0.01820 0.01854 0.01871 0.02197 0.02228 0.02378 0.02381 0.02428 0.02431 0.02489 0.02527 0.02534 0.02568 0.02618 0.02679 0.02683 0.02839 0.02841 0.02842 0.02886 0.02891 0.10726 0.10739 0.10986 0.11289 0.11302 0.11649 0.11679 0.11956 0.12038 0.12167 0.12171 0.12445 0.12608 0.12726 0.17756 0.17824 0.18937 0.18955 0.19032 0.19160 0.19171 0.19411 0.19510 0.19725 0.20083 0.21813 0.23003 0.27735 0.28409 0.29826 0.32635 0.33053 0.36104 0.36171 0.36286 0.36302 0.36338 0.36372 0.36386 0.36438 0.36446 0.36523 0.36555 0.36575 0.36692 0.36799 0.41842 0.42044 0.42299 0.42416 0.43627 0.44366 0.47480 0.47777 0.47796 0.47826 0.48051 0.48126 0.51543 0.51923 0.51999 Angle between quadratic step and forces= 52.19 degrees. 1 2 0.00009400 0.00000001 0.00000000 0.00000000 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 R29 R30 R31 R32 R33 R34 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 A48 A49 A50 A51 A52 A53 A54 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.62647 2.64209 2.04855 2.62653 2.04783 2.64207 2.04858 2.63960 2.80572 2.63966 2.05017 2.80567 2.64296 2.64294 2.62753 2.04916 2.62752 2.04907 2.63024 2.04786 2.63031 2.04785 2.04741 2.64295 2.64301 2.62749 2.04916 2.62746 2.04905 2.63030 2.04786 2.63025 2.04786 2.04742 2.09983 2.09400 2.08909 2.10139 2.09082 2.09084 2.09972 2.09418 2.08903 2.07281 2.10714 2.10321 2.11993 2.08113 2.08113 2.07269 2.10689 2.10359 2.10657 2.10657 2.07005 2.10689 2.08538 2.09067 2.10667 2.08561 2.09065 2.09766 2.08957 2.09592 2.09787 2.08956 2.09572 2.08723 2.09795 2.09800 2.10669 2.10645 2.07004 2.10685 2.08534 2.09075 2.10672 2.08567 2.09055 2.09768 2.08965 2.09583 2.09782 2.08957 2.09576 2.08726 2.09792 2.09800 0.00029 3.12382 -3.11654 0.00699 -0.00015 3.13517 3.11675 -0.03112 -0.00009 3.11671 -3.12362 -0.00682 -0.00023 -3.13529 -3.11711 0.03102 0.00037 -3.09277 3.13544 0.04230 -2.44951 0.69112 0.69873 -2.44382 -0.00018 -3.13551 3.09296 -0.04237 2.45037 -0.68942 -0.69762 2.44579 3.14118 0.02331 0.00053 -3.11734 -3.14125 0.02450 -0.00060 -3.11804 -0.00022 -3.13317 3.11757 -0.01538 0.00036 -3.13251 3.11773 -0.01514 -0.00003 3.14134 3.13289 -0.00892 -0.00004 -3.14141 3.13280 -0.00857 -3.13984 -0.02200 -0.00002 3.11782 3.13989 -0.02573 0.00007 3.11764 0.00017 3.13290 -3.11759 0.01514 -0.00026 3.13283 -3.11777 0.01532 -0.00036 3.14153 -3.13306 0.00883 0.00041 -3.14148 -3.13265 0.00865 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -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 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00000 0.00004 -0.00003 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00006 -0.00004 0.00007 -0.00004 0.00002 0.00003 -0.00003 -0.00002 -0.00006 0.00004 -0.00006 0.00003 0.00009 0.00010 -0.00000 0.00000 -0.00003 -0.00015 0.00007 -0.00006 -0.00010 0.00000 -0.00010 0.00000 0.00006 0.00017 -0.00005 0.00007 -0.00007 -0.00006 0.00005 0.00007 0.00006 0.00007 -0.00006 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00007 0.00005 -0.00004 -0.00007 -0.00006 -0.00007 0.00005 0.00005 0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00000 0.00004 -0.00003 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00006 -0.00004 0.00007 -0.00004 0.00002 0.00003 -0.00003 -0.00002 -0.00006 0.00004 -0.00006 0.00003 0.00009 0.00010 -0.00000 0.00000 -0.00003 -0.00015 0.00007 -0.00006 -0.00010 0.00000 -0.00010 0.00000 0.00006 0.00017 -0.00005 0.00007 -0.00007 -0.00006 0.00005 0.00007 0.00006 0.00007 -0.00006 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00007 0.00005 -0.00004 -0.00007 -0.00006 -0.00007 0.00005 0.00005 0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 2.62647 2.64209 2.04855 2.62653 2.04783 2.64208 2.04858 2.63959 2.80572 2.63966 2.05018 2.80566 2.64297 2.64293 2.62751 2.04916 2.62752 2.04907 2.63025 2.04786 2.63031 2.04785 2.04740 2.64296 2.64300 2.62747 2.04916 2.62746 2.04905 2.63032 2.04786 2.63025 2.04785 2.04742 2.09983 2.09400 2.08909 2.10139 2.09081 2.09084 2.09972 2.09418 2.08902 2.07280 2.10713 2.10323 2.11994 2.08112 2.08112 2.07268 2.10688 2.10361 2.10656 2.10657 2.07006 2.10689 2.08536 2.09070 2.10667 2.08560 2.09067 2.09765 2.08962 2.09588 2.09787 2.08960 2.09569 2.08724 2.09795 2.09800 2.10668 2.10645 2.07005 2.10685 2.08531 2.09077 2.10671 2.08566 2.09056 2.09767 2.08970 2.09579 2.09782 2.08961 2.09573 2.08727 2.09792 2.09800 0.00026 3.12384 -3.11657 0.00701 -0.00009 3.13512 3.11681 -0.03116 -0.00007 3.11674 -3.12365 -0.00684 -0.00029 -3.13525 -3.11717 0.03105 0.00047 -3.09267 3.13544 0.04230 -2.44954 0.69096 0.69880 -2.44388 -0.00028 -3.13551 3.09286 -0.04237 2.45042 -0.68924 -0.69767 2.44585 3.14111 0.02326 0.00058 -3.11727 -3.14118 0.02457 -0.00066 -3.11809 -0.00023 -3.13319 3.11754 -0.01541 0.00039 -3.13251 3.11775 -0.01515 -0.00005 3.14136 3.13288 -0.00890 -0.00003 -3.14143 3.13284 -0.00856 -3.13977 -0.02196 -0.00007 3.11775 3.13983 -0.02579 0.00012 3.11769 0.00018 3.13292 -3.11756 0.01517 -0.00029 3.13282 -3.11779 0.01533 -0.00034 3.14152 -3.13305 0.00881 0.00040 -3.14146 -3.13269 0.00864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000330 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.914838e-09 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 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 16 16 18 22 22 23 23 24 24 25 25 27 27 29 2 6 7 3 8 4 9 5 11 6 10 22 12 13 14 15 16 17 18 19 18 20 21 23 24 25 26 27 28 29 30 29 31 32 1.3899 1.3981 1.084 1.3899 1.0837 1.3981 1.0841 1.3968 1.4847 1.3968 1.0849 1.4847 1.3986 1.3986 1.3904 1.0844 1.3904 1.0843 1.3919 1.0837 1.3919 1.0837 1.0834 1.3986 1.3986 1.3904 1.0844 1.3904 1.0843 1.3919 1.0837 1.3919 1.0837 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 6 6 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 6 7 7 3 8 8 4 9 9 5 11 11 6 10 10 5 22 22 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 120.3115 119.9772 119.6962 120.4009 119.7949 119.7962 120.3049 119.9875 119.6925 118.7634 120.7305 120.5051 121.463 119.2398 119.2399 118.7565 120.7159 120.5266 120.6976 120.6975 118.605 120.7158 119.4837 119.7866 120.7033 119.4967 119.7856 120.1872 119.7234 120.0876 120.1992 119.7228 120.0761 119.5896 120.2039 120.2065 120.7047 120.6908 118.6044 120.7139 119.4813 119.7909 120.706 119.5002 119.7796 120.1881 119.728 120.0819 120.1964 119.7235 120.0783 119.5912 120.2021 120.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 11 11 3 3 5 5 4 4 10 10 1 1 5 5 4 4 13 13 4 4 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 6 6 24 24 6 6 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 22 22 22 22 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 3 8 3 8 5 22 5 22 4 9 4 9 5 11 5 11 6 10 6 10 12 13 12 13 1 22 1 22 23 24 23 24 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 0.0163 178.9817 -178.5646 0.4007 -0.0085 179.6318 178.5765 -1.7833 -0.0052 178.5745 -178.9705 -0.3908 -0.0134 -179.6388 -178.5973 1.7774 0.0214 -177.2025 179.6477 2.4238 -140.3468 39.598 40.0343 -140.0208 -0.0106 -179.6515 177.2133 -2.4276 140.3956 -39.5007 -39.9705 140.1332 179.9764 1.3358 0.0304 -178.6102 -179.9803 1.4036 -0.0343 -178.6504 -0.0127 -179.5177 178.6237 -0.8812 0.0206 -179.4798 178.6327 -0.8677 -0.0017 179.9858 179.5015 -0.511 -0.0022 -179.9897 179.4964 -0.4911 -179.8997 -1.2608 -0.0013 178.6377 179.9023 -1.474 0.0038 178.6275 0.0098 179.5021 -178.6249 0.8673 -0.015 179.4977 -178.6348 0.8778 -0.0207 179.9963 -179.5112 0.5058 0.0233 -179.9937 -179.4876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.389867 0.000000 2.412197 1.389901 0.000000 2.798747 2.418205 1.398126 0.000000 2.405218 2.771717 2.405267 1.396814 0.000000 1.398133 2.418263 2.798872 2.437019 1.396849 0.000000 1.084045 2.147679 3.392953 3.882601 3.389587 2.152122 0.000000 2.145428 1.083665 2.145472 3.398332 3.855288 3.398361 2.469994 0.000000 3.393035 2.147833 1.084063 2.152090 3.389605 3.882749 4.285402 2.470226 0.000000 3.387242 3.855916 3.387265 2.146754 1.084903 2.146787 4.285114 4.939576 4.285075 0.000000 4.283445 3.781623 2.506123 1.484722 2.502190 3.794226 5.367317 4.649903 2.714708 2.701370 0.000000 5.140105 4.857965 3.688173 2.506116 3.022148 4.385345 6.196864 5.779914 3.953318 2.779787 1.398594 0.000000 5.140082 4.377432 3.024852 2.506108 3.683436 4.871240 6.201284 5.054983 2.788027 3.935625 1.398585 2.405222 0.000000 6.500160 6.123746 4.861903 3.785403 4.376497 5.756340 7.566153 6.987487 4.917042 4.028587 2.424030 1.390428 2.778584 0.000000 4.947011 4.909317 3.950660 2.710872 2.781684 4.038096 5.938249 5.884698 4.417349 2.376364 2.150528 1.084366 3.389088 2.146424 0.000000 6.500080 5.749835 4.379894 3.785295 4.856771 6.134603 7.569721 6.400620 4.039705 4.898196 2.423869 2.778315 1.390423 2.405807 3.862506 0.000000 4.947062 4.032672 2.782527 2.711084 3.946196 4.924713 5.946696 4.555974 2.374722 4.399422 2.150621 3.389138 1.084319 3.862730 4.286864 2.146370 0.000000 7.088097 6.503628 5.145973 4.289388 5.141430 6.511815 8.171979 7.257891 4.956753 4.940645 2.804667 2.411802 2.411977 1.391861 3.392416 1.391900 3.392501 0.000000 7.249284 6.984137 5.781780 4.650068 5.048440 6.398748 8.287885 7.875000 5.891950 4.548035 3.402232 2.145186 3.862232 1.083682 2.466456 3.389860 4.946402 2.150342 0.000000 7.249270 6.394651 5.051289 4.650034 5.776412 6.995505 8.293844 6.932391 4.555815 5.871652 3.402104 3.861958 2.145171 3.389772 4.946174 1.083677 2.466398 2.150251 4.288196 0.000000 8.171534 7.571339 6.204628 5.372829 6.199947 7.578596 9.255418 8.299818 5.952058 5.935677 3.888107 3.394232 3.394378 2.151373 4.287233 2.151436 4.287268 1.083441 2.480206 2.480097 0.000000 2.505924 3.781503 4.283544 3.794374 2.502464 1.484694 2.714459 4.649677 5.367438 2.701833 5.002979 5.342730 6.146300 6.669797 4.797491 7.329366 6.270993 7.559670 7.158406 8.224929 8.588810 0.000000 3.688295 4.858223 5.140495 4.385582 3.022340 2.506175 3.953436 5.780150 6.197320 2.779931 5.342657 5.314497 6.620809 6.553344 4.551106 7.651161 6.953104 7.626634 6.836522 8.630083 8.591853 1.398586 0.000000 3.023927 4.376631 5.139918 4.871611 3.684113 2.506031 2.786521 5.053777 6.201095 3.936917 6.146820 6.621529 7.160555 7.936516 6.149115 8.391532 7.130534 8.738494 8.467504 9.212355 9.771129 1.398620 2.405240 0.000000 4.861576 6.123608 6.500464 5.756845 4.377064 3.785395 4.916443 6.987146 7.566521 4.029572 6.670252 6.554058 7.936247 7.718084 5.743121 8.921929 8.273710 8.830045 7.897797 9.899527 9.752598 2.423983 1.390407 2.778532 0.000000 3.951281 4.910085 4.947572 4.037983 2.781225 2.710940 4.418191 5.885664 5.938921 2.374980 4.796696 4.550142 6.147726 5.741373 3.675292 7.075117 6.622907 6.906694 5.934294 8.102318 7.839245 2.150498 1.084370 3.389102 2.146455 0.000000 4.378812 5.748876 6.499962 6.135224 4.857707 3.785233 4.037841 6.399092 7.569574 4.899999 7.330292 7.652419 8.391866 8.922715 7.077147 9.564534 8.423354 9.806576 9.345643 10.411114 10.806131 2.423906 2.778378 1.390393 2.405830 3.862576 0.000000 2.781433 4.031625 4.946738 4.925044 3.946866 2.711036 2.372841 4.554405 5.946309 4.400694 6.271556 6.953844 7.130676 8.274108 6.624171 8.423235 6.936584 8.935760 8.914806 9.156429 9.985485 2.150682 3.389165 1.084310 3.862666 4.286892 2.146272 0.000000 5.145116 6.502942 7.088175 6.512499 5.142330 4.289330 4.955276 7.256742 8.172072 4.942368 7.560593 7.627931 8.738742 8.830774 6.908912 9.806424 8.935792 9.852033 9.096872 10.726660 10.802155 2.804637 2.411824 2.411891 1.391895 3.392472 1.391869 3.392377 0.000000 5.781649 6.984241 7.249797 6.399363 5.049016 4.650143 5.891579 7.874954 8.288501 4.548899 7.158922 6.837306 8.467256 7.897799 5.936186 9.344825 8.914437 9.096091 7.929539 10.357015 9.955608 3.402221 2.145214 3.862178 1.083680 2.466582 3.389833 4.946337 2.150311 0.000000 5.049940 6.393365 7.249007 6.996202 5.777467 4.649948 4.553465 6.930339 8.293515 5.873723 8.226094 8.631635 9.212981 9.900699 8.104574 10.411476 9.156799 10.727216 10.358247 11.210238 11.730122 3.402145 3.862022 2.145154 3.389811 4.946245 1.083679 2.466279 2.150249 4.288171 0.000000 6.203652 7.570532 8.171620 7.579420 6.200981 5.372777 5.950346 8.298444 9.255519 5.937654 8.589998 8.593488 9.771644 9.753704 7.841800 10.806274 9.985744 10.802492 9.956806 11.729834 11.725128 3.888084 3.394240 3.394310 2.151390 4.287279 2.151415 4.287152 1.083447 2.480120 2.480109 0.000000 0.9643364 0.2062839 0.1769324 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -694.237077442358 -694.237077442 1 6.913075674981e+02 -3.830592178656e+03 1.334737055514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6441916122 LenY= 6441653466 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 9943 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6442450944 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.63D-14 1.01D-09 XBig12= 1.95D+02 6.09D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.63D-14 1.01D-09 XBig12= 1.86D+01 4.92D-01. 96 vectors produced by pass 2 Test12= 2.63D-14 1.01D-09 XBig12= 3.42D-01 8.55D-02. 96 vectors produced by pass 3 Test12= 2.63D-14 1.01D-09 XBig12= 2.15D-03 5.53D-03. 96 vectors produced by pass 4 Test12= 2.63D-14 1.01D-09 XBig12= 1.04D-05 3.50D-04. 96 vectors produced by pass 5 Test12= 2.63D-14 1.01D-09 XBig12= 5.69D-08 2.55D-05. 86 vectors produced by pass 6 Test12= 2.63D-14 1.01D-09 XBig12= 2.69D-10 1.19D-06. 15 vectors produced by pass 7 Test12= 2.63D-14 1.01D-09 XBig12= 9.74D-13 6.20D-08. 3 vectors produced by pass 8 Test12= 2.63D-14 1.01D-09 XBig12= 3.84D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 680 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.873 36.048 275.272 -9.173 15.845 152.041 314.673 14.345 298.125 -12.788 22.121 178.583 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) PT30700.600S 2026-02-27T16:05:06.000 -10.54962 -10.54922 -10.54922 -10.54912 -10.54912 -10.54871 -10.54850 -10.54850 -10.54847 -10.54831 -10.54831 -10.54737 -10.54737 -0.98967 -0.97360 -0.95655 -0.89299 -0.87339 -0.85054 -0.85016 -0.82909 -0.81738 -0.72165 -0.72000 -0.69395 -0.69344 -0.67057 -0.65401 -0.61941 -0.59130 -0.57389 -0.55081 -0.54770 -0.52871 -0.52557 -0.50783 -0.50635 -0.49703 -0.49470 -0.49007 -0.48978 -0.46128 -0.44595 -0.43587 -0.43435 -0.42924 -0.41211 -0.40796 -0.39578 -0.39547 -0.34593 -0.33268 -0.31486 -0.31477 -0.29351 -0.28038 -0.01672 -0.00869 -0.00415 0.00338 0.00552 0.01025 0.01312 0.01332 0.01703 0.02368 0.02795 0.02862 0.03025 0.03993 0.04053 0.04789 0.04852 0.05022 0.05150 0.06492 0.06973 0.07521 0.08299 0.08787 0.09001 0.09769 0.10456 0.10747 0.11197 0.11209 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0.74979 0.75994 0.76043 0.76728 0.77024 0.77150 0.77362 0.78261 0.78802 0.79279 0.79690 0.80535 0.81184 0.81414 0.82083 0.82957 0.85077 0.85750 0.86343 0.86576 0.87137 0.88059 0.88693 0.88891 0.89550 0.89560 0.90387 0.91173 0.91621 0.91772 0.93351 0.94569 0.94982 0.95433 0.96454 0.96740 0.97537 0.98276 0.99619 1.00397 1.00974 1.01359 1.02065 1.02736 1.03401 1.03462 1.06727 1.07050 1.08512 1.10048 1.10188 1.10900 1.11373 1.13370 1.14105 1.14787 1.15208 1.16609 1.18205 1.19406 1.19996 1.20432 1.21352 1.21932 1.23347 1.33161 1.33968 1.34855 1.35410 1.38248 1.41490 1.48803 1.52320 1.52783 1.53093 1.53644 1.54298 1.55194 1.55289 1.56328 1.56490 1.57598 1.57822 1.59304 1.59580 1.61244 1.61277 1.61721 1.61920 1.63234 1.63516 1.64838 1.67235 1.67686 1.69391 1.69542 1.69996 1.70208 1.72031 1.72056 1.75716 1.76253 1.77325 1.77724 1.78490 1.78798 1.79163 1.79972 1.81155 1.81271 1.82037 1.85046 1.85683 1.87971 1.88069 1.89326 1.92157 1.94649 1.95226 1.95509 1.95944 1.96658 1.97282 1.97554 1.98275 1.98483 1.98750 1.98805 2.00241 2.01346 2.01993 2.02642 2.03079 2.04356 2.05108 2.05447 2.06098 2.06951 2.08231 2.10512 2.11120 2.11179 2.12103 2.12796 2.16088 2.19862 2.26014 2.26902 2.29861 2.30318 2.31720 2.37668 2.37775 2.37997 2.41384 2.43849 2.45471 2.46529 2.47190 2.48216 2.51000 2.52064 2.52135 2.53465 2.53778 2.54394 2.55179 2.65226 2.65675 2.68219 2.68284 2.68437 2.71093 2.72675 2.72941 2.73074 2.73322 2.73806 2.73869 2.74460 2.75260 2.75867 2.76072 2.76904 2.77308 2.78673 2.80024 2.80376 2.82142 2.83806 2.85032 2.85397 2.86284 2.86441 2.87101 2.87605 2.87798 2.90833 2.92955 2.93413 2.94668 2.94864 2.96422 2.98193 2.98880 2.99234 3.00635 3.00896 3.03938 3.06899 3.08543 3.11147 3.14617 3.16614 3.18044 3.26402 3.26808 3.28987 3.29570 3.30428 3.41860 3.43253 3.44020 3.44220 3.46077 3.47266 3.55556 3.55879 3.58593 3.59149 3.59409 3.60268 3.66208 3.69292 3.70080 3.70129 3.83815 3.85329 4.03738 4.04486 4.07429 4.08842 4.09168 4.17363 4.18401 4.19998 4.20041 4.21269 4.22417 4.46342 4.60673 4.84620 4.86617 4.88644 23.64620 23.76845 23.82381 24.02747 24.03225 24.05073 24.05385 24.05771 24.06909 24.14187 24.14452 24.17258 24.17759 24.18101 24.18168 24.25666 24.27203 24.27947 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 28 29 30 31 32 C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H H -0.643032 -0.260474 -0.642867 0.935211 -1.759269 0.934125 0.188528 0.237708 0.188673 0.179564 1.593153 -0.818350 -0.358153 -0.313877 0.178551 -0.400678 0.199090 -0.426821 0.235931 0.227739 0.204989 1.593407 -0.818299 -0.357837 -0.314716 0.177940 -0.401591 0.198930 -0.426285 0.235982 0.227754 0.204974 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 16 18 22 23 24 25 27 29 C C C C C C C C C C C C C C C C C C -0.454505 -0.022766 -0.454194 0.935211 -1.579706 0.934125 1.593153 -0.639799 -0.159063 -0.077946 -0.172938 -0.221831 1.593407 -0.640359 -0.158907 -0.078734 -0.173836 -0.221311 -0.00000 -7.96856823e-03 1.36603366e-02 -8.25431316e-03 3.16872602e+02 3.60484644e+01 2.75271880e+02 -9.17330553e+00 1.58447981e+01 1.52040908e+02 -8.2722 -2.9657 -0.0006 -0.0005 -0.0004 5.6174 45.4652 48.0207 61.8139 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4588 48.0159 61.8008 102.8891 107.3539 147.4989 239.3929 277.1297 277.9038 331.9738 366.9277 402.1136 416.3181 416.7895 461.7560 529.4147 539.6890 622.8087 624.5218 624.8815 636.0990 642.4912 716.4665 716.8356 724.0867 725.4725 774.6802 790.1662 829.5507 831.9167 872.5763 873.2217 930.6338 942.4006 957.6403 959.9118 1007.9103 1008.4392 1011.6606 1015.2936 1016.5279 1021.1294 1024.7485 1025.4931 1034.1447 1058.4608 1072.1597 1092.9921 1110.4450 1112.2509 1127.9873 1174.9802 1175.1664 1191.3151 1204.2266 1205.1423 1273.0277 1290.9983 1305.2491 1316.3484 1341.7355 1346.2678 1349.5961 1355.7963 1448.1522 1482.1717 1496.4530 1516.7443 1541.8152 1549.5472 1639.4852 1646.8948 1658.3145 1671.1885 1674.1230 1675.6144 3197.5204 3198.3837 3199.4720 3201.5127 3202.0093 3204.2382 3208.3115 3210.2463 3211.1627 3217.4650 3217.6480 3223.1384 3226.3309 3227.0853 4.1596 3.6887 5.0234 4.0895 4.6362 4.2538 4.9936 5.2213 3.9798 5.6321 4.5353 3.8701 2.9265 2.9568 3.3434 3.1427 3.5727 5.6944 6.6829 6.5111 6.5384 4.7896 1.8842 1.8566 3.8752 2.2397 1.6524 2.0166 5.1497 1.6114 1.2480 1.2463 1.4024 1.3556 1.5033 1.4634 1.5015 1.4326 4.9219 1.7538 5.1659 2.6602 1.2928 1.2939 6.9710 2.4010 1.8849 1.7641 1.5177 1.5185 1.5612 1.1333 1.1320 1.1366 1.1199 1.1321 2.0451 3.0955 3.6660 6.3089 1.3899 3.0728 1.6057 1.6175 2.7371 2.2986 2.5924 2.2528 2.6623 2.8354 5.4230 5.8636 6.6731 6.2365 6.0873 6.2007 1.0873 1.0862 1.0883 1.0879 1.0885 1.0886 1.0912 1.0916 1.0916 1.0953 1.0952 1.0974 1.0991 1.0991 0.0051 0.0050 0.0113 0.0255 0.0315 0.0545 0.1686 0.2363 0.1811 0.3657 0.3598 0.3687 0.2988 0.3026 0.4200 0.5190 0.6131 1.3014 1.5357 1.4980 1.5587 1.1649 0.5699 0.5621 1.1971 0.6945 0.5843 0.7418 2.0879 0.6571 0.5599 0.5599 0.7156 0.7093 0.8123 0.7944 0.8987 0.8584 2.9679 1.0652 3.1451 1.6343 0.7999 0.8017 4.3925 1.5848 1.2766 1.2417 1.1026 1.1068 1.1703 0.9218 0.9210 0.9504 0.9569 0.9687 1.9527 3.0397 3.6798 6.4409 1.4743 3.2814 1.7231 1.7518 3.3820 2.9751 3.4203 3.0535 3.7289 4.0112 8.5883 9.3702 10.8121 10.2623 10.0519 10.2574 6.5495 6.5464 6.5641 6.5699 6.5757 6.5849 6.6178 6.6282 6.6321 6.6802 6.6809 6.7168 6.7408 6.7437 0.2838 0.0007 0.2002 1.3438 0.0821 0.1941 0.2649 0.0672 0.0167 0.0039 0.2465 0.7625 0.1050 0.1778 8.5037 11.7090 0.9976 7.2714 3.6341 9.0588 1.2019 2.3062 46.9334 36.4374 24.7855 9.4697 160.9887 11.5562 1.5386 13.0777 0.2965 0.1487 11.4688 0.0607 3.0609 1.6482 0.1125 0.6235 0.8185 0.2018 0.5850 0.1059 0.0670 0.1036 4.2477 11.2459 0.6050 2.8569 2.0158 12.6113 7.1221 0.0041 0.0215 0.2686 0.0625 1.0393 2.1902 0.0372 0.7603 0.0107 0.2020 0.2332 1.4863 0.3921 17.7303 6.7435 4.0126 50.3172 6.4773 2.9928 13.4358 5.4362 2.7940 43.5951 2.9817 2.2042 3.5021 7.8663 0.8423 1.8875 0.3036 0.2005 11.2343 0.7391 1.5616 19.4844 15.0243 15.2462 11.8752 11.1812 -0.00 0.01 -0.07 -0.00 0.01 -0.06 -0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 -0.00 -0.12 -0.00 0.00 -0.09 -0.00 0.01 -0.04 -0.01 0.01 -0.05 -0.01 0.00 -0.04 0.01 -0.01 -0.15 0.00 0.01 -0.04 -0.07 0.01 -0.11 0.09 0.01 0.11 -0.06 0.01 -0.03 -0.14 0.01 -0.23 0.11 0.01 0.20 0.15 0.01 0.16 0.03 0.01 0.13 -0.12 0.01 -0.09 0.18 0.00 0.32 0.05 0.01 0.19 -0.01 0.00 -0.04 0.02 0.08 -0.13 -0.05 -0.08 0.12 0.02 0.06 -0.05 0.05 0.14 -0.25 -0.06 -0.10 0.21 -0.08 -0.14 0.19 -0.02 -0.03 0.12 0.05 0.12 -0.12 -0.09 -0.17 0.34 -0.03 -0.04 0.19 0.00 0.01 0.03 0.00 0.00 0.00 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