Gaussian 16 GINC-NODE040 QSB14101 2-iodo-m-terphenyl ES64L-G16RevC.01 14-Jul-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 343.0970699999999 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;12;14;16;20;21;22;23;25;27;31;7;8;13;15;17;18;19;24;26;28;29;30;32/rA:32nC0C0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0I0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7256,-1.0748,.0486;2.1245,-1.0749,.0005;2.8243,.1364,-.0482;2.1276,1.3514,-.0953;.7278,1.3453,-.001;.0221,.1364,.0941;.1919,-2.0022,.0539;3.8943,.1345,-.053;-1.5173,.1369,.0527;-2.2504,.1619,1.2469;-2.1852,.1123,-1.179;-3.6513,.1623,1.2092;-1.7405,.1806,2.1874;-3.5861,.1128,-1.2167;-1.6255,.0932,-2.0908;-4.3191,.1378,-.0226;-4.211,.1815,2.1209;-4.096,.0941,-2.1572;-5.3887,.1382,-.0514;2.8973,2.6846,-.0547;3.243,3.3308,-1.2493;3.252,3.2518,1.1767;3.9434,4.544,-1.2124;2.9722,2.8978,-2.1895;3.9524,4.465,1.2136;2.988,2.7584,2.0888;4.2981,5.1111,.0191;4.2074,5.0374,-2.1244;4.2232,4.898,2.1539;4.8329,6.0375,.0473;-.3219,3.1641,-.0021;2.6594,-2.0016,.0011; g16 Output=mterPhI_s.log nprocshared=20 mem=80GB chk=mterPhI_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 2-iodo-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 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 127 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 126.9004000 1.0078250 0 0 0 0 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 5 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/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 9 9 10 10 11 11 12 12 14 14 16 20 20 21 21 22 22 23 23 25 25 27 2 6 7 3 32 4 8 5 20 6 31 9 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 26 27 28 27 29 30 1.3998 1.4014 1.07 1.3998 1.07 1.4014 1.07 1.403 1.54 1.403 2.1 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 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 4 4 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 6 7 7 3 32 32 4 8 8 5 20 20 6 31 31 5 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 120.1892 119.9057 119.9048 120.0522 119.9739 119.9739 120.1892 119.9057 119.9048 119.3415 120.08 120.0444 120.673 119.6635 119.6635 119.3415 120.08 120.0444 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 32 32 2 2 8 8 3 3 20 20 3 3 5 5 4 4 31 31 1 1 5 5 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 4 4 22 22 4 4 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 32 3 32 5 9 5 9 4 8 4 8 5 20 5 20 6 31 6 31 21 22 21 22 1 9 1 9 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 -2.1833 177.8167 178.0277 -1.9723 4.3243 175.9477 -175.8868 -4.2633 -2.1833 178.0277 177.8167 -1.9723 4.3243 175.9477 -175.8868 -4.2633 -2.1532 177.8468 -173.7797 6.2203 94.2179 -85.7821 -94.2179 85.7821 -2.1532 -173.7797 177.8468 6.2203 94.2179 -85.7821 -94.2179 85.7821 -179.9999 0.0001 0.0001 -179.9999 179.9998 -0.0002 -0.0002 179.9998 0.0 -179.9999 -179.9999 0.0002 0.0002 180.0 -179.9999 -0.0001 0.0 -179.9998 179.9998 0.0 0.0 179.9998 -179.9999 -0.0001 179.9999 0.0001 -0.0001 -179.9999 -179.9999 0.0002 0.0001 -179.9998 0.0 -179.9998 179.9998 0.0 -0.0001 -179.9999 179.9998 0.0001 0.0001 180.0 179.9999 -0.0002 0.0 -179.9999 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 29 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00410 0.01560 0.01655 0.01745 0.01807 0.01961 0.02008 0.02050 0.02063 0.02068 0.02070 0.02071 0.02071 0.02072 0.02074 0.02074 0.02076 0.02080 0.02084 0.02089 0.02097 0.02099 0.02144 0.02163 0.02248 0.02341 0.02469 0.03195 0.13671 0.14421 0.14745 0.15839 0.15952 0.15972 0.16000 0.16001 0.16004 0.16010 0.16023 0.16027 0.16049 0.16074 0.18635 0.20330 0.20630 0.21619 0.22003 0.22051 0.22108 0.22450 0.22676 0.23546 0.24466 0.25127 0.25607 0.28597 0.30636 0.34848 0.36628 0.37090 0.37184 0.37212 0.37228 0.37230 0.37230 0.37231 0.37232 0.37239 0.37241 0.37252 0.37293 0.38554 0.40750 0.41259 0.41318 0.41655 0.42668 0.42895 0.44377 0.44911 0.44950 0.45401 0.45442 0.45543 0.45736 0.46562 0.48060 0.51211 0.77332 -1.45523685e-08 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 2.62151 2.64237 2.04864 2.62151 2.04689 2.64226 2.04861 2.64645 2.81408 2.64680 4.04356 2.81382 2.63917 2.63602 2.62560 2.04936 2.63092 2.04942 2.63249 2.04761 2.62813 2.04765 2.04754 2.63581 2.63901 2.63099 2.04943 2.62567 2.04945 2.62816 2.04766 2.63250 2.04764 2.04756 2.11493 2.10169 2.06653 2.08784 2.09753 2.09774 2.11433 2.10216 2.06666 2.06322 2.06010 2.15986 2.12321 2.07698 2.07915 2.06251 2.05925 2.16142 2.10633 2.09467 2.08140 2.10058 2.08465 2.09796 2.10111 2.08376 2.09825 2.09680 2.09039 2.09600 2.09558 2.09044 2.09717 2.09082 2.09573 2.09663 2.09560 2.10506 2.08183 2.10076 2.08371 2.09863 2.10048 2.08421 2.09850 2.09565 2.09051 2.09703 2.09662 2.09054 2.09602 2.09094 2.09642 2.09581 0.01224 3.14096 -3.12061 0.00811 0.00621 -3.13830 3.13924 -0.00528 -0.01219 3.12082 -3.14091 -0.00789 -0.00631 3.13806 -3.13949 0.00487 0.02547 -3.02111 -3.11906 0.11754 1.12750 -1.97384 -2.01115 1.17069 -0.02542 3.11928 3.02105 -0.11744 1.99095 -1.10770 -1.15374 2.03079 -3.10691 0.03293 -0.00793 3.13190 3.11389 -0.04083 0.01462 -3.14009 -0.00317 3.13777 3.14020 -0.00205 -0.01023 3.13095 -3.13859 0.00260 0.00766 -3.13699 -3.13328 0.00526 -0.00098 -3.13952 3.14102 0.00248 -3.11618 0.03914 -0.01431 3.14102 3.10907 -0.03135 0.00742 -3.13300 0.01025 -3.13078 3.13799 -0.00303 0.00355 -3.13753 -3.13923 0.00289 0.00083 3.13976 -3.14133 -0.00240 -0.00770 3.13655 3.13337 -0.00557 -0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00001 -0.00007 -0.00001 -0.00009 0.00039 0.00037 0.00042 0.00039 0.00002 -0.00002 0.00009 0.00006 -0.00014 -0.00018 -0.00010 -0.00015 -0.00001 -0.00001 0.00003 0.00004 0.00000 0.00002 -0.00005 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00005 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00006 -0.00000 0.00004 0.00000 -0.00005 0.00000 0.00006 0.00001 -0.00004 0.00007 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00005 0.00004 -0.00004 0.00005 -0.00000 0.00004 0.00000 -0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00008 -0.00003 -0.00008 0.00005 -0.00002 0.00006 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00006 0.00002 0.00009 0.00002 0.00008 -0.00000 0.00006 -0.00003 0.00004 -0.00010 -0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 0.00004 0.00005 0.00005 0.00006 0.00002 -0.00003 0.00002 -0.00003 -0.00002 -0.00006 -0.00003 -0.00007 0.00001 0.00001 0.00006 0.00006 -0.00001 -0.00001 0.00003 0.00004 0.00003 0.00004 -0.00003 -0.00002 -0.00005 -0.00001 0.00001 0.00006 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00007 0.00001 -0.00005 -0.00001 0.00005 -0.00001 0.00005 -0.00006 0.00008 -0.00001 0.00006 -0.00000 -0.00007 -0.00000 0.00006 0.00000 -0.00007 0.00005 0.00002 -0.00004 0.00002 0.00004 -0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00005 0.00004 -0.00003 0.00007 -0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00005 0.00006 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00000 -0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00000 0.00005 -0.00004 0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00006 0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00001 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00041 0.00045 0.00041 0.00045 -0.00001 0.00002 -0.00000 0.00003 -0.00010 -0.00014 -0.00014 -0.00018 -0.00006 -0.00005 -0.00001 -0.00001 0.00005 0.00007 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00002 -0.00006 -0.00001 0.00001 0.00004 0.00005 -0.00000 -0.00002 0.00004 0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00007 0.00002 -0.00004 -0.00002 0.00005 0.00000 0.00007 2.62144 2.64246 2.04863 2.62157 2.04689 2.64220 2.04860 2.64651 2.81408 2.64672 4.04362 2.81384 2.63912 2.63604 2.62565 2.04936 2.63090 2.04942 2.63247 2.04761 2.62816 2.04765 2.04753 2.63580 2.63901 2.63100 2.04942 2.62568 2.04944 2.62817 2.04766 2.63249 2.04763 2.04755 2.11491 2.10174 2.06650 2.08785 2.09756 2.09769 2.11433 2.10212 2.06670 2.06319 2.06017 2.15982 2.12324 2.07699 2.07912 2.06250 2.05920 2.16148 2.10633 2.09465 2.08142 2.10057 2.08468 2.09794 2.10109 2.08374 2.09828 2.09680 2.09034 2.09604 2.09559 2.09046 2.09714 2.09082 2.09578 2.09659 2.09562 2.10503 2.08185 2.10073 2.08370 2.09866 2.10047 2.08420 2.09851 2.09566 2.09052 2.09701 2.09661 2.09055 2.09602 2.09095 2.09641 2.09582 0.01222 3.14091 -3.12064 0.00805 0.00623 -3.13831 3.13927 -0.00528 -0.01219 3.12083 -3.14088 -0.00785 -0.00630 3.13806 -3.13950 0.00487 0.02547 -3.02112 -3.11906 0.11754 1.12792 -1.97338 -2.01074 1.17114 -0.02543 3.11930 3.02104 -0.11741 1.99085 -1.10785 -1.15388 2.03061 -3.10696 0.03287 -0.00794 3.13189 3.11394 -0.04076 0.01463 -3.14007 -0.00315 3.13774 3.14021 -0.00208 -0.01023 3.13092 -3.13861 0.00253 0.00765 -3.13698 -3.13324 0.00531 -0.00099 -3.13954 3.14106 0.00250 -3.11618 0.03916 -0.01434 3.14099 3.10905 -0.03137 0.00743 -3.13299 0.01028 -3.13077 3.13801 -0.00304 0.00356 -3.13753 -3.13921 0.00288 0.00082 3.13970 -3.14131 -0.00244 -0.00772 3.13659 3.13337 -0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001254 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.127359e-08 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 9 9 10 10 11 11 12 12 14 14 16 20 20 21 21 22 22 23 23 25 25 27 2 6 7 3 32 4 8 5 20 6 31 9 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 26 27 28 27 29 30 1.3872 1.3983 1.0841 1.3872 1.0832 1.3982 1.0841 1.4004 1.4891 1.4006 2.1398 1.489 1.3966 1.3949 1.3894 1.0845 1.3922 1.0845 1.3931 1.0835 1.3907 1.0836 1.0835 1.3948 1.3965 1.3923 1.0845 1.3894 1.0845 1.3908 1.0836 1.3931 1.0836 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 4 4 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 6 7 7 3 32 32 4 8 8 5 20 20 6 31 31 5 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 121.1767 120.4182 118.4033 119.6243 120.1796 120.1919 121.142 120.4451 118.4112 118.2137 118.0353 123.7508 121.6508 119.0023 119.1265 118.1728 117.9866 123.8403 120.6836 120.016 119.2552 120.3542 119.4414 120.2043 120.3845 119.3904 120.2208 120.138 119.7702 120.0918 120.0676 119.7735 120.1588 119.7951 120.0766 120.1281 120.0692 120.6113 119.2799 120.3646 119.3879 120.2429 120.3485 119.4164 120.235 120.072 119.7773 120.1507 120.1276 119.7792 120.0931 119.8022 120.1163 120.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 2 2 8 8 3 3 20 20 3 3 5 5 4 4 31 31 1 1 5 5 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 4 4 22 22 4 4 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 32 3 32 5 9 5 9 4 8 4 8 5 20 5 20 6 31 6 31 21 22 21 22 1 9 1 9 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 0.7014 179.9635 -178.7977 0.4645 0.356 -179.8113 179.8649 -0.3024 -0.6987 178.8098 -179.9607 -0.4523 -0.3613 179.7973 -179.8795 0.2791 1.4593 -173.0969 -178.7091 6.7347 64.6012 -113.0925 -115.2307 67.0756 -1.4564 178.7216 173.0932 -6.7289 114.073 -63.4667 -66.1046 116.3557 -178.0125 1.8865 -0.4543 179.4447 178.4127 -2.3393 0.8378 -179.9141 -0.1815 179.781 179.9203 -0.1173 -0.5864 179.3905 -179.8281 0.1487 0.4388 -179.7362 -179.5236 0.3015 -0.0563 -179.8813 179.9669 0.1419 -178.544 2.2428 -0.8197 179.9671 178.1367 -1.7961 0.425 -179.5079 0.5871 -179.3803 179.7936 -0.1739 0.2032 -179.767 -179.8645 0.1653 0.0475 179.8952 -179.9852 -0.1375 -0.4412 179.711 179.5289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 17 18 19 24 26 28 29 30 32 1 2 3 4 5 6 9 10 11 12 14 16 20 21 22 23 25 27 6-311++G(d,p) 31 SDD 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 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 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 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 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 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 53 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 3.5112000 1.7556000 83.11386300 5.20187600 0.00000000 0.00000000 P - G 2 2 2.9688000 1.4844000 82.81110900 3.37968200 0.00000000 0.00000000 D - G 2 2 1.9066000 0.9533000 10.30427700 7.58803200 0.00000000 0.00000000 F - G 2 2.3075000 -21.47793600 0.00000000 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 0 343.0970699999999 AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;12;14;16;20;21;22;23;25;27;31;7;8;13;15;17;18;19;24;26;28;29;30;32/rA:32nC0C0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0I0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7256,-1.0748,.0486;2.1245,-1.0749,.0005;2.8243,.1364,-.0482;2.1276,1.3514,-.0953;.7278,1.3453,-.001;.0221,.1364,.0941;.1919,-2.0022,.0539;3.8943,.1345,-.053;-1.5173,.1369,.0527;-2.2504,.1619,1.2469;-2.1852,.1123,-1.179;-3.6513,.1624,1.2092;-1.7405,.1806,2.1874;-3.5861,.1128,-1.2167;-1.6255,.0932,-2.0908;-4.3191,.1378,-.0226;-4.211,.1815,2.1209;-4.096,.0941,-2.1572;-5.3887,.1382,-.0514;2.8973,2.6846,-.0547;3.243,3.3308,-1.2493;3.252,3.2518,1.1767;3.9434,4.544,-1.2124;2.9722,2.8978,-2.1895;3.9524,4.465,1.2136;2.988,2.7584,2.0888;4.2981,5.1111,.0191;4.2074,5.0374,-2.1244;4.2232,4.898,2.1539;4.8329,6.0375,.0473;-.3219,3.1641,-.0021;2.6594,-2.0016,.0011; 0.000000 1.399786 0.000000 2.425138 1.399786 0.000000 2.805863 2.428200 1.401391 0.000000 2.420593 2.794322 2.420593 1.403019 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1.400443 0.000000 1.398284 2.426517 2.796889 2.445719 1.400625 0.000000 1.084093 2.150017 3.384756 3.880117 3.379412 2.138358 0.000000 3.384918 2.150284 1.084075 2.138378 3.379603 3.880855 4.287309 0.000000 2.475163 3.766171 4.284541 3.832529 2.549845 1.489012 2.637568 5.368487 0.000000 3.513455 4.737435 5.148265 4.552875 3.248739 2.507982 3.632215 6.205307 1.396587 0.000000 3.119868 4.432759 5.115685 4.795972 3.586325 2.498205 2.960241 6.176194 1.394923 2.408396 0.000000 4.700305 6.002707 6.502088 5.907577 4.565497 3.783831 4.604399 7.568488 2.417040 1.389409 2.780492 0.000000 3.702803 4.729848 4.962799 4.298878 3.133335 2.710645 3.992784 5.954853 2.148361 1.084475 3.389804 2.150028 0.000000 4.418609 5.769759 6.479367 6.098343 4.812421 3.780040 4.101459 7.547738 2.418404 2.781736 1.392224 2.408349 3.866206 0.000000 3.014166 4.173904 4.902749 4.744088 3.728876 2.694499 2.845072 5.901051 2.146348 3.389776 1.084509 3.864993 4.282755 2.152764 0.000000 5.072073 6.442783 7.075725 6.570084 5.212667 4.283201 4.802178 8.159123 2.794599 2.411358 2.410944 1.393054 3.395331 1.390746 3.394891 0.000000 5.572829 6.822975 7.259310 6.610493 5.303585 4.650895 5.494414 8.299059 3.396698 2.144659 3.864019 1.083550 2.473003 3.391404 4.948516 2.151351 0.000000 5.146295 6.455058 7.221727 6.909738 5.676542 4.644223 4.733641 8.263999 3.397605 3.865294 2.147240 3.392248 4.949761 1.083569 2.476168 2.149999 4.289411 0.000000 6.126553 7.504288 8.158636 7.642197 6.275460 5.366688 5.789625 9.241851 3.878106 3.392989 3.393573 2.151157 4.290233 2.149625 4.291158 1.083510 2.479345 2.478982 0.000000 4.283984 3.766445 2.475862 1.489147 2.548743 3.832012 5.367945 2.638749 5.098271 5.660451 6.072934 6.981134 5.273834 7.319957 6.032227 7.716199 7.584584 8.130428 8.759876 0.000000 5.117176 4.440843 3.130085 2.498896 3.578940 4.791564 6.177896 2.977866 6.065612 6.792445 6.843620 8.076583 6.525895 8.119652 6.617053 8.669400 8.750829 8.817816 9.706734 1.394812 0.000000 5.145402 4.731189 3.506603 2.507128 3.252776 4.554945 6.202258 3.621973 5.666132 5.908415 6.806779 7.190132 5.299692 7.944937 6.954357 8.113961 7.612959 8.845756 9.115863 1.396504 2.408532 0.000000 6.480523 5.776969 4.426993 3.780435 4.805582 6.093945 7.549162 4.116423 7.312590 7.928771 8.121202 9.186204 7.579076 9.352215 7.929471 9.834365 9.785320 10.057375 10.847125 2.418098 1.392262 2.781701 0.000000 4.905862 4.188032 3.031344 2.695494 3.717838 4.737164 5.904534 2.874675 6.019991 6.936025 6.610050 8.193605 6.824395 7.919769 6.219381 8.629869 8.969317 8.516319 9.668964 2.146222 1.084509 3.389813 2.153032 0.000000 6.499870 5.998754 4.696301 3.783323 4.567141 5.908352 7.566079 4.598273 6.984556 7.186074 8.090323 8.418225 6.552824 9.201674 8.212929 9.349425 8.783515 10.082777 10.323096 2.416931 2.780772 1.389445 2.408455 3.865271 0.000000 4.957438 4.717303 3.689531 2.708718 3.142293 4.303489 5.949095 3.973761 5.285321 5.308203 6.544862 6.566519 4.562312 7.601532 6.844909 7.612851 6.884191 8.571085 8.589595 2.148058 3.389729 1.084521 3.866217 4.282439 2.150423 0.000000 7.075148 6.444526 5.074288 4.283057 5.209568 6.567902 8.158599 4.806491 7.713598 8.102319 8.677211 9.340127 7.592650 9.842199 8.645212 10.142819 9.801745 10.636734 11.129720 2.794261 2.411043 2.411270 1.390761 3.395121 1.393061 3.395524 0.000000 7.224118 6.466011 5.158331 4.644966 5.667629 6.903889 8.266859 4.754982 8.119697 8.825572 8.815525 10.061997 8.545457 10.052406 8.523096 10.623173 10.705252 10.684826 11.628542 3.397392 2.147321 3.865268 1.083577 2.476634 3.392282 4.949779 2.149934 0.000000 7.256193 6.816119 5.565925 4.650235 5.307584 6.612781 8.295564 5.483559 7.591340 7.612790 8.768493 8.788606 6.873290 9.806054 8.991832 9.816856 9.030510 10.731679 10.750174 3.396673 3.864312 2.144798 3.391507 4.948808 1.083562 2.473719 2.151382 4.289406 0.000000 8.158134 7.506402 6.129068 5.366560 6.272096 7.639749 9.241418 5.794469 8.756742 9.102910 9.714668 10.312360 8.567567 10.855080 9.685031 11.129057 10.732935 11.642841 12.096172 3.877778 3.393588 3.392980 2.149522 4.291322 2.151222 4.290624 1.083521 2.478681 2.479465 0.000000 4.383159 4.911532 4.381992 3.073370 2.139762 3.075362 5.209760 5.207681 3.336678 3.528239 4.208723 4.497422 3.401049 5.046305 4.569992 5.170907 5.040927 5.889705 6.080479 3.330883 4.186195 3.537325 5.023060 4.539667 4.499861 3.426345 5.158467 5.859792 5.051380 6.067001 0.000000 2.146735 1.083170 2.146864 3.405720 3.861301 3.405982 2.480663 2.481291 4.621762 5.591524 5.145055 6.792673 5.608638 6.435473 4.792135 7.161000 7.610957 7.037124 8.191235 4.622570 5.157045 5.583507 6.446786 4.812864 6.787683 5.592173 7.164393 7.054234 7.601612 8.195280 5.993728 0.000000 0.5669016 0.1910059 0.1561306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 32 MxSgA2= 32. 1 2.40085738e-01 -4.15593489e-01 3.14619964e-04 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 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 53 1 0.012893144 0.015022489 0.002435082 -0.008913094 0.015462891 0.000000290 -0.019458472 -0.003669419 -0.002456719 0.011170732 0.021854838 0.014422157 0.008731088 -0.015056281 0.000001074 -0.024512140 0.001206584 -0.014431503 -0.006348578 -0.007535315 0.001118842 0.009693953 0.001731375 -0.001110747 0.017261413 -0.004211062 0.005559999 -0.010977548 -0.001602462 -0.015535882 -0.010942303 -0.000960240 0.014412384 0.009642699 -0.000212009 -0.016431286 0.005508508 0.000513774 0.008491083 0.009057981 0.000456133 0.017204036 0.006099825 0.000171892 -0.008259282 0.017879847 0.000400615 0.000636285 -0.004810921 0.000169925 0.008334956 -0.004237096 -0.000207197 -0.008609076 -0.009632391 0.000024224 -0.000256153 -0.004950110 -0.017074699 -0.005495683 0.006890488 0.008768985 0.015474983 0.006314723 0.008967506 -0.014441416 -0.004644319 -0.008402781 0.016462802 -0.003188668 -0.004541882 -0.008480108 -0.004947409 -0.007682958 -0.017138091 -0.003216462 -0.005174953 0.008248741 -0.009314943 -0.015270864 -0.000701774 0.002273608 0.004229324 -0.008323160 0.002288846 0.003592920 0.008597714 0.004796597 0.008360476 0.000275623 -0.005142693 0.008879516 -0.000010300 0.004733696 -0.008211347 0.000005131 0.024512140 0.009465870 (Enter /opt/software/gaussian/g16/l716.exe) Closed 1 1 1 -704.996666605555 -704.996680606231 -0.000014000675 -704.996680992393 -0.000000386162 -704.996681143940 -0.000000151548 -704.996681165224 -0.000000021284 -704.996681167383 -0.000000002159 -704.996681167451 -0.000000000068 -704.996681167490 -0.000000000038 -704.996681167464 0.000000000025 -704.996681167495 -0.000000000031 -704.996681167504 -0.000000000009 -704.996681168 11 6.940951978616e+02 -4.027410403250e+03 1.429817294094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10736870998 LenY= 10736604226 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/l716.exe) PT72173.600S 2025-07-14T07:42:03.000 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 C C C C H C H C H H H C C C C H C H C H H H I H -0.299785 -0.500945 -0.299465 1.034458 -1.907465 1.035616 0.229526 0.229581 0.803103 -0.424456 -0.569525 -0.278512 0.227380 -0.219121 0.219811 -0.428911 0.231315 0.234538 0.206623 0.803042 -0.424065 -0.569274 -0.278762 0.227408 -0.219270 0.219791 -0.428483 0.231304 0.234552 0.206648 0.241419 0.231922 -0.00000 -10.55731 -10.55714 -10.55534 -10.55044 -10.55040 -10.55004 -10.55001 -10.54926 -10.54925 -10.54877 -10.54876 -10.54809 -10.54808 -0.99835 -0.97577 -0.96119 -0.89885 -0.88092 -0.85105 -0.85067 -0.84170 -0.82203 -0.76484 -0.72426 -0.70915 -0.69626 -0.69598 -0.66661 -0.66046 -0.61452 -0.59408 -0.57281 -0.55463 -0.54212 -0.53180 -0.53123 -0.52364 -0.50558 -0.49456 -0.49419 -0.49300 -0.47824 -0.45805 -0.44470 -0.44407 -0.44331 -0.42212 -0.41084 -0.40888 -0.40004 -0.38719 -0.35434 -0.33804 -0.31916 -0.31842 -0.31328 -0.30889 -0.28602 -0.28557 -0.01037 -0.00966 -0.00845 -0.00486 0.00304 0.00904 0.01005 0.01278 0.01441 0.01699 0.01888 0.02395 0.02607 0.02895 0.03135 0.03661 0.04241 0.04445 0.04805 0.05044 0.05658 0.06424 0.07215 0.07636 0.08225 0.08826 0.09336 0.09449 0.09736 0.09997 0.10444 0.10992 0.11830 0.12027 0.12091 0.12257 0.12530 0.13012 0.13222 0.13296 0.13425 0.13590 0.13615 0.13790 0.13891 0.14220 0.14560 0.14751 0.14894 0.15088 0.15416 0.15580 0.16143 0.16454 0.16789 0.16865 0.17610 0.17890 0.17984 0.18421 0.18954 0.19049 0.19318 0.19626 0.20077 0.20100 0.20657 0.21344 0.21816 0.22093 0.22366 0.22676 0.22882 0.23299 0.23890 0.23945 0.24172 0.24574 0.25086 0.25148 0.25466 0.25518 0.25704 0.26886 0.27584 0.27875 0.27999 0.28686 0.28937 0.29213 0.29689 0.29812 0.29956 0.30345 0.30910 0.31277 0.31494 0.31728 0.32011 0.32255 0.32734 0.33063 0.33300 0.33741 0.34226 0.34515 0.34602 0.36188 0.36900 0.37777 0.38033 0.38346 0.38754 0.39082 0.40081 0.40685 0.41756 0.42014 0.42973 0.44043 0.45852 0.50453 0.51684 0.53258 0.54598 0.55126 0.56684 0.57640 0.57861 0.58530 0.58643 0.59263 0.59329 0.59555 0.59703 0.60285 0.60309 0.61161 0.61774 0.62154 0.62587 0.62910 0.63128 0.63539 0.64296 0.65037 0.66021 0.66590 0.67556 0.68140 0.68740 0.68886 0.69399 0.69507 0.70710 0.72495 0.72664 0.73934 0.74015 0.74557 0.75356 0.75879 0.76404 0.76792 0.77193 0.77731 0.77812 0.78719 0.79075 0.79242 0.80218 0.80348 0.80816 0.82278 0.82302 0.84594 0.85023 0.85421 0.85995 0.87539 0.88043 0.88553 0.89028 0.89462 0.89828 0.91213 0.91445 0.91727 0.92041 0.93152 0.93365 0.94853 0.95795 0.95998 0.96767 0.96880 0.98886 0.99346 1.00283 1.00610 1.02327 1.02622 1.03506 1.03957 1.04233 1.05729 1.06472 1.06711 1.09712 1.10413 1.10570 1.12132 1.12666 1.13507 1.14226 1.14883 1.15708 1.18447 1.19331 1.19783 1.21623 1.22202 1.23368 1.24170 1.26506 1.33194 1.33884 1.35494 1.38334 1.42157 1.43714 1.46004 1.47935 1.52713 1.53652 1.54491 1.55212 1.55577 1.57187 1.57258 1.57373 1.57875 1.59484 1.59688 1.59892 1.61472 1.61556 1.61783 1.62020 1.63237 1.65414 1.66554 1.67817 1.67922 1.69151 1.69475 1.70002 1.70204 1.72190 1.73539 1.74636 1.75858 1.77550 1.78118 1.78230 1.78663 1.81136 1.81557 1.82770 1.83662 1.84319 1.84795 1.86828 1.87350 1.88164 1.89693 1.91489 1.93588 1.93826 1.94061 1.95712 1.96944 1.97229 1.98407 1.98424 1.98664 1.98784 1.99918 2.00001 2.00717 2.01706 2.02208 2.02360 2.04920 2.05019 2.06849 2.07315 2.08979 2.10117 2.10653 2.11898 2.11931 2.12701 2.13882 2.15788 2.24074 2.24603 2.28215 2.30236 2.32672 2.32847 2.38463 2.40209 2.42865 2.45083 2.46042 2.46532 2.47674 2.50084 2.51109 2.51764 2.52450 2.52610 2.54581 2.54774 2.58092 2.65295 2.65675 2.65699 2.67712 2.68173 2.68456 2.71660 2.73240 2.73303 2.74011 2.74530 2.75632 2.75739 2.76311 2.77143 2.77781 2.78692 2.78874 2.79442 2.80053 2.81255 2.81437 2.82667 2.83061 2.84789 2.85156 2.86989 2.87483 2.87655 2.90341 2.93122 2.93473 2.94492 2.95392 2.96163 2.98360 2.99123 3.00340 3.00834 3.04175 3.04835 3.08011 3.12592 3.15147 3.16108 3.16894 3.18565 3.25092 3.25218 3.28349 3.30446 3.30750 3.41039 3.42888 3.44803 3.44839 3.46648 3.46823 3.55650 3.55708 3.58565 3.59765 3.60550 3.64419 3.67085 3.68256 3.69932 3.79899 3.86344 3.98662 4.03977 4.04134 4.08736 4.09018 4.11422 4.16331 4.18780 4.19387 4.20043 4.20110 4.37711 4.52907 4.85155 4.86987 4.87094 16.66408 23.60763 23.77394 23.78159 23.99308 24.01879 24.03518 24.05359 24.05512 24.07028 24.10770 24.13238 24.17597 24.17897 24.17956 24.18943 24.25033 24.27486 24.27946 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 C C C C H C H C H H H C C C C H C H C H H H I H -0.608492 -0.418314 -0.614786 1.035859 -2.000155 1.074902 0.221496 0.222151 0.956187 -0.531262 -0.120255 -0.411448 0.254591 -0.320682 0.215840 -0.393095 0.231461 0.231818 0.207347 0.936027 -0.138501 -0.500587 -0.321940 0.216560 -0.413525 0.256534 -0.391311 0.231694 0.231432 0.207599 0.213768 0.239089 -0.00000 2.78982102e-01 -4.88585231e-01 -2.48329920e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7091 -1.2419 -0.0631 1.4314 -111.6759 -122.5040 -119.6439 5.6717 -3.0231 5.2044 6.2654 -4.5628 -1.7026 5.6717 -3.0231 5.2044 -215.6644 -610.9347 3.0633 -8.8955 -183.4122 -15.9374 -64.7530 -199.3539 10.5401 -7.9560 -5552.8989 -4852.9212 -610.9097 -1327.5936 -46.9014 -1251.5969 -45.7935 58.9349 -101.5823 -1567.9592 -997.7941 -908.2861 -47.6047 38.7544 -438.6115 0 -704.9966812 3.129E-9 1.055E-5 4.6581522,-3.3923075,-1.2658447,4.2167526,-2.2476206,3.8693611 C01[X(C18H13I1)] 0.2789821 -0.4885852 -0.024833 0.000029668 -0.000026610 -0.000007631 -0.000032083 -0.000015977 -0.000002718 -0.000003205 0.000029562 0.000004324 0.000036741 -0.000004659 -0.000003587 -0.000015448 -0.000026677 -0.000001368 -0.000003759 0.000044877 0.000005705 -0.000002462 0.000003744 -0.000000423 -0.000000982 -0.000006041 -0.000002451 -0.000015122 -0.000003290 0.000017625 0.000022128 -0.000000159 -0.000006819 -0.000003017 -0.000000385 -0.000010950 -0.000018079 0.000002064 -0.000001295 -0.000001317 -0.000001329 0.000000924 0.000007393 -0.000002127 -0.000003161 0.000000304 -0.000000117 0.000004986 -0.000003219 0.000001760 0.000013202 0.000006050 -0.000001112 0.000001924 -0.000003095 0.000003357 0.000003585 0.000002079 0.000000570 -0.000003441 -0.000002856 0.000004960 -0.000003310 -0.000001105 -0.000007207 -0.000004453 0.000000376 -0.000003662 0.000005349 0.000000755 0.000000937 -0.000003470 -0.000001284 -0.000000068 0.000001705 0.000005975 0.000000690 0.000000462 0.000004301 -0.000000428 -0.000003709 -0.000002232 0.000003645 0.000002904 -0.000001395 -0.000000203 0.000001467 0.000000710 -0.000001178 -0.000002887 0.000001295 -0.000003662 -0.000000871 -0.000010300 0.000005343 -0.000002138 0.000003185 0.000003382 0.000000521 343.0970699999999 AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;12;14;16;20;21;22;23;25;27;31;7;8;13;15;17;18;19;24;26;28;29;30;32/rA:32nC0C0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0I0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6432,-.9167,-.3417;2.0258,-.9177,-.4554;2.7242,.2753,-.3395;2.0577,1.4854,-.1239;.6603,1.4648,-.035;-.0645,.2698,-.1262;.0861,-1.8442,-.4107;3.8061,.2872,-.407;-1.5468,.1881,-.0109;-2.1858,.4923,1.1931;-2.3084,-.2445,-1.0966;-3.5657,.3742,1.305;-1.5957,.8202,2.0418;-3.6918,-.3552,-.9868;-1.8142,-.4826,-2.0322;-4.3226,-.0457,.2134;-4.0513,.6092,2.2447;-4.2748,-.6829,-1.8394;-5.399,-.1333,.3005;2.8762,2.7238,-.0057;3.6179,3.1781,-1.096;2.949,3.4151,1.2056;4.409,4.3182,-.9832;3.5631,2.6423,-2.0374;3.7448,4.5482,1.3204;2.3794,3.0591,2.0571;4.4733,5.0051,.2244;4.9734,4.6685,-1.8393;3.7975,5.0753,2.2657;5.09,5.8915,.3135;-.3999,3.3205,.0705;2.5578,-1.8465,-.6217; Gaussian 16 GINC-NODE040 QSB14101 2-iodo-m-terphenyl ES64L-G16RevC.01 RM062X GenECP Freq #P Geom=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 0 343.0970699999999 AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;12;14;16;20;21;22;23;25;27;31;7;8;13;15;17;18;19;24;26;28;29;30;32/rA:32nC0C0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0I0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6432,-.9167,-.3417;2.0258,-.9177,-.4554;2.7242,.2753,-.3395;2.0577,1.4854,-.124;.6603,1.4648,-.035;-.0645,.2698,-.1262;.0861,-1.8442,-.4107;3.8061,.2872,-.407;-1.5468,.1882,-.0109;-2.1858,.4923,1.1931;-2.3084,-.2445,-1.0966;-3.5657,.3742,1.305;-1.5957,.8202,2.0418;-3.6918,-.3552,-.9868;-1.8142,-.4826,-2.0322;-4.3226,-.0457,.2134;-4.0513,.6092,2.2447;-4.2748,-.6829,-1.8394;-5.399,-.1333,.3005;2.8762,2.7238,-.0057;3.6179,3.1781,-1.096;2.949,3.4151,1.2056;4.409,4.3182,-.9832;3.5631,2.6423,-2.0374;3.7448,4.5482,1.3204;2.3794,3.0591,2.0571;4.4733,5.0051,.2244;4.9734,4.6685,-1.8393;3.7975,5.0753,2.2657;5.09,5.8915,.3135;-.3999,3.3205,.0705;2.5578,-1.8465,-.6217; 2-iodo-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 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 127 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 126.9004000 1.0078250 0 0 0 0 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 5 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 5830.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "mterPhI_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 9 9 10 10 11 11 12 12 14 14 16 20 20 21 21 22 22 23 23 25 25 27 2 6 7 3 32 4 8 5 20 6 31 9 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 26 27 28 27 29 30 1.3872 1.3983 1.0841 1.3872 1.0832 1.3982 1.0841 1.4004 1.4891 1.4006 2.1398 1.489 1.3966 1.3949 1.3894 1.0845 1.3922 1.0845 1.3931 1.0835 1.3907 1.0836 1.0835 1.3948 1.3965 1.3923 1.0845 1.3894 1.0845 1.3908 1.0836 1.3931 1.0836 1.0835 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 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 4 4 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 6 7 7 3 32 32 4 8 8 5 20 20 6 31 31 5 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 121.1767 120.4182 118.4033 119.6243 120.1796 120.1919 121.142 120.4451 118.4112 118.2137 118.0353 123.7508 121.6508 119.0023 119.1265 118.1728 117.9866 123.8403 120.6836 120.016 119.2552 120.3542 119.4414 120.2043 120.3845 119.3904 120.2208 120.138 119.7702 120.0918 120.0676 119.7735 120.1588 119.7951 120.0766 120.1281 120.0692 120.6113 119.2799 120.3646 119.3879 120.2429 120.3485 119.4164 120.235 120.072 119.7773 120.1507 120.1276 119.7792 120.0931 119.8022 120.1163 120.0813 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 32 32 2 2 8 8 3 3 20 20 3 3 5 5 4 4 31 31 1 1 5 5 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 4 4 22 22 4 4 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 32 3 32 5 9 5 9 4 8 4 8 5 20 5 20 6 31 6 31 21 22 21 22 1 9 1 9 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 0.7014 179.9635 -178.7977 0.4645 0.356 -179.8113 179.8649 -0.3024 -0.6987 178.8098 -179.9607 -0.4523 -0.3613 179.7973 -179.8795 0.2791 1.4593 -173.0969 -178.7091 6.7347 64.6012 -113.0925 -115.2307 67.0756 -1.4564 178.7216 173.0932 -6.7289 114.073 -63.4667 -66.1046 116.3557 -178.0125 1.8865 -0.4543 179.4447 178.4127 -2.3393 0.8378 -179.9141 -0.1815 179.781 179.9203 -0.1173 -0.5864 179.3905 -179.8281 0.1487 0.4388 -179.7362 -179.5236 0.3015 -0.0563 -179.8813 179.9669 0.1419 -178.544 2.2428 -0.8197 179.9671 178.1367 -1.7961 0.425 -179.5079 0.5871 -179.3803 179.7936 -0.1739 0.2032 -179.767 -179.8645 0.1653 0.0475 179.8952 -179.9852 -0.1375 -0.4412 179.711 179.5289 -0.3189 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. 0.00394 0.00447 0.01550 0.01584 0.01663 0.01697 0.01752 0.01762 0.01797 0.01836 0.01850 0.02101 0.02147 0.02235 0.02376 0.02427 0.02440 0.02535 0.02542 0.02555 0.02569 0.02665 0.02673 0.02752 0.02851 0.02859 0.02903 0.02903 0.03322 0.10715 0.10716 0.10946 0.11229 0.11248 0.11659 0.11679 0.12047 0.12147 0.12151 0.12184 0.12518 0.12541 0.12677 0.16231 0.16799 0.17049 0.18754 0.18877 0.18955 0.19006 0.19207 0.19213 0.19260 0.19274 0.20350 0.23155 0.23499 0.27363 0.27489 0.32190 0.32799 0.36086 0.36101 0.36288 0.36339 0.36383 0.36385 0.36398 0.36413 0.36424 0.36434 0.36598 0.36604 0.36638 0.36676 0.42355 0.42378 0.42502 0.42647 0.45159 0.45607 0.47538 0.47961 0.48018 0.48196 0.48209 0.50348 0.51488 0.52097 0.52107 Angle between quadratic step and forces= 66.42 degrees. 1 2 0.00029448 0.00000005 0.00000003 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 2.62151 2.64237 2.04864 2.62151 2.04689 2.64226 2.04861 2.64645 2.81408 2.64680 4.04356 2.81382 2.63917 2.63602 2.62560 2.04936 2.63092 2.04942 2.63249 2.04761 2.62813 2.04765 2.04754 2.63581 2.63901 2.63099 2.04943 2.62567 2.04945 2.62816 2.04766 2.63250 2.04764 2.04756 2.11493 2.10169 2.06653 2.08784 2.09753 2.09774 2.11433 2.10216 2.06666 2.06322 2.06010 2.15986 2.12321 2.07698 2.07915 2.06251 2.05925 2.16142 2.10633 2.09467 2.08140 2.10058 2.08465 2.09796 2.10111 2.08376 2.09825 2.09680 2.09039 2.09600 2.09558 2.09044 2.09717 2.09082 2.09573 2.09663 2.09560 2.10506 2.08183 2.10076 2.08371 2.09863 2.10048 2.08421 2.09850 2.09565 2.09051 2.09703 2.09662 2.09054 2.09602 2.09094 2.09642 2.09581 0.01224 3.14096 -3.12061 0.00811 0.00621 -3.13830 3.13924 -0.00528 -0.01219 3.12082 -3.14091 -0.00789 -0.00631 3.13806 -3.13949 0.00487 0.02547 -3.02111 -3.11906 0.11754 1.12750 -1.97384 -2.01115 1.17069 -0.02542 3.11928 3.02105 -0.11744 1.99095 -1.10770 -1.15374 2.03079 -3.10691 0.03293 -0.00793 3.13190 3.11389 -0.04083 0.01462 -3.14009 -0.00317 3.13777 3.14020 -0.00205 -0.01023 3.13095 -3.13859 0.00260 0.00766 -3.13699 -3.13328 0.00526 -0.00098 -3.13952 3.14102 0.00248 -3.11618 0.03914 -0.01431 3.14102 3.10907 -0.03135 0.00742 -3.13300 0.01025 -3.13078 3.13799 -0.00303 0.00355 -3.13753 -3.13923 0.00289 0.00083 3.13976 -3.14133 -0.00240 -0.00770 3.13655 3.13337 -0.00557 -0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00010 -0.00001 0.00008 -0.00000 -0.00008 -0.00000 0.00008 -0.00001 -0.00009 0.00006 0.00002 -0.00005 0.00002 0.00004 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00002 0.00006 -0.00007 0.00002 -0.00008 0.00006 -0.00005 0.00007 -0.00003 0.00004 0.00000 -0.00004 -0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 0.00005 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00042 0.00046 0.00041 0.00044 -0.00003 0.00001 -0.00002 0.00002 -0.00009 -0.00015 -0.00012 -0.00018 -0.00007 -0.00007 -0.00002 -0.00001 0.00007 0.00010 0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00003 -0.00000 -0.00004 -0.00003 -0.00007 0.00001 0.00003 0.00004 0.00007 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00006 -0.00008 0.00010 -0.00001 0.00008 -0.00000 -0.00008 -0.00000 0.00008 -0.00001 -0.00009 0.00006 0.00002 -0.00005 0.00002 0.00004 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00003 0.00002 0.00006 -0.00007 0.00002 -0.00008 0.00006 -0.00005 0.00007 -0.00003 0.00004 0.00000 -0.00004 -0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 0.00005 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00042 0.00046 0.00041 0.00044 -0.00003 0.00001 -0.00002 0.00002 -0.00009 -0.00015 -0.00012 -0.00018 -0.00007 -0.00007 -0.00002 -0.00001 0.00007 0.00010 0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00003 -0.00000 -0.00004 -0.00003 -0.00007 0.00001 0.00003 0.00004 0.00007 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00006 2.62143 2.64247 2.04863 2.62158 2.04689 2.64219 2.04861 2.64653 2.81408 2.64671 4.04362 2.81384 2.63912 2.63604 2.62565 2.04936 2.63090 2.04941 2.63247 2.04760 2.62816 2.04765 2.04753 2.63580 2.63901 2.63100 2.04942 2.62568 2.04944 2.62817 2.04766 2.63250 2.04763 2.04755 2.11491 2.10175 2.06649 2.08785 2.09759 2.09767 2.11435 2.10209 2.06672 2.06317 2.06017 2.15983 2.12325 2.07698 2.07911 2.06250 2.05921 2.16147 2.10634 2.09463 2.08143 2.10057 2.08467 2.09795 2.10108 2.08374 2.09829 2.09679 2.09034 2.09605 2.09558 2.09047 2.09713 2.09082 2.09578 2.09658 2.09561 2.10504 2.08185 2.10074 2.08371 2.09866 2.10047 2.08420 2.09851 2.09566 2.09052 2.09701 2.09662 2.09055 2.09602 2.09095 2.09641 2.09582 0.01223 3.14092 -3.12062 0.00806 0.00624 -3.13831 3.13927 -0.00528 -0.01220 3.12083 -3.14089 -0.00786 -0.00630 3.13804 -3.13950 0.00485 0.02548 -3.02111 -3.11903 0.11756 1.12793 -1.97338 -2.01075 1.17113 -0.02544 3.11929 3.02103 -0.11742 1.99086 -1.10785 -1.15386 2.03061 -3.10698 0.03285 -0.00795 3.13189 3.11396 -0.04073 0.01464 -3.14005 -0.00316 3.13774 3.14021 -0.00208 -0.01024 3.13091 -3.13862 0.00253 0.00766 -3.13696 -3.13323 0.00533 -0.00099 -3.13955 3.14105 0.00249 -3.11618 0.03915 -0.01434 3.14099 3.10905 -0.03136 0.00743 -3.13298 0.01027 -3.13077 3.13801 -0.00303 0.00355 -3.13754 -3.13923 0.00286 0.00083 3.13971 -3.14132 -0.00243 -0.00772 3.13658 3.13338 -0.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001242 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.295840e-08 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 9 9 10 10 11 11 12 12 14 14 16 20 20 21 21 22 22 23 23 25 25 27 2 6 7 3 32 4 8 5 20 6 31 9 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 26 27 28 27 29 30 1.3872 1.3983 1.0841 1.3872 1.0832 1.3982 1.0841 1.4004 1.4891 1.4006 2.1398 1.489 1.3966 1.3949 1.3894 1.0845 1.3922 1.0845 1.3931 1.0835 1.3907 1.0836 1.0835 1.3948 1.3965 1.3923 1.0845 1.3894 1.0845 1.3908 1.0836 1.3931 1.0836 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 4 4 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 6 7 7 3 32 32 4 8 8 5 20 20 6 31 31 5 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 121.1767 120.4182 118.4033 119.6243 120.1796 120.1919 121.142 120.4451 118.4112 118.2137 118.0353 123.7508 121.6508 119.0023 119.1265 118.1728 117.9866 123.8403 120.6836 120.016 119.2552 120.3542 119.4414 120.2043 120.3845 119.3904 120.2208 120.138 119.7702 120.0918 120.0676 119.7735 120.1588 119.7951 120.0766 120.1281 120.0692 120.6113 119.2799 120.3646 119.3879 120.2429 120.3485 119.4164 120.235 120.072 119.7773 120.1507 120.1276 119.7792 120.0931 119.8022 120.1163 120.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 2 2 8 8 3 3 20 20 3 3 5 5 4 4 31 31 1 1 5 5 6 6 11 11 6 6 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 4 4 22 22 4 4 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 32 3 32 5 9 5 9 4 8 4 8 5 20 5 20 6 31 6 31 21 22 21 22 1 9 1 9 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 0.7014 179.9635 -178.7977 0.4645 0.356 -179.8113 179.8649 -0.3024 -0.6987 178.8098 -179.9607 -0.4523 -0.3613 179.7973 -179.8795 0.2791 1.4593 -173.0969 -178.7091 6.7347 64.6012 -113.0925 -115.2307 67.0756 -1.4564 178.7216 173.0932 -6.7289 114.073 -63.4667 -66.1046 116.3557 -178.0125 1.8865 -0.4543 179.4447 178.4127 -2.3393 0.8378 -179.9141 -0.1815 179.781 179.9203 -0.1173 -0.5864 179.3905 -179.8281 0.1487 0.4388 -179.7362 -179.5236 0.3015 -0.0563 -179.8813 179.9669 0.1419 -178.544 2.2428 -0.8197 179.9671 178.1367 -1.7961 0.425 -179.5079 0.5871 -179.3803 179.7936 -0.1739 0.2032 -179.767 -179.8645 0.1653 0.0475 179.8952 -179.9852 -0.1375 -0.4412 179.711 179.5289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.387243 0.000000 2.398214 1.387242 0.000000 2.796133 2.426052 1.398226 0.000000 2.401305 2.778133 2.401612 1.400443 0.000000 1.398284 2.426517 2.796889 2.445719 1.400625 0.000000 1.084093 2.150017 3.384756 3.880117 3.379412 2.138358 0.000000 3.384918 2.150284 1.084075 2.138378 3.379603 3.880855 4.287309 0.000000 2.475163 3.766171 4.284541 3.832529 2.549845 1.489012 2.637568 5.368487 0.000000 3.513455 4.737435 5.148265 4.552875 3.248739 2.507982 3.632215 6.205307 1.396587 0.000000 3.119868 4.432759 5.115685 4.795972 3.586325 2.498205 2.960241 6.176194 1.394923 2.408396 0.000000 4.700305 6.002707 6.502088 5.907577 4.565497 3.783831 4.604399 7.568488 2.417040 1.389409 2.780492 0.000000 3.702803 4.729848 4.962799 4.298878 3.133335 2.710645 3.992784 5.954853 2.148361 1.084475 3.389804 2.150028 0.000000 4.418609 5.769759 6.479367 6.098343 4.812421 3.780040 4.101459 7.547738 2.418404 2.781736 1.392224 2.408349 3.866206 0.000000 3.014166 4.173904 4.902749 4.744088 3.728876 2.694499 2.845072 5.901051 2.146348 3.389776 1.084509 3.864993 4.282755 2.152764 0.000000 5.072073 6.442783 7.075725 6.570084 5.212667 4.283201 4.802178 8.159123 2.794599 2.411358 2.410944 1.393054 3.395331 1.390746 3.394891 0.000000 5.572829 6.822975 7.259310 6.610493 5.303585 4.650895 5.494414 8.299059 3.396698 2.144659 3.864019 1.083550 2.473003 3.391404 4.948516 2.151351 0.000000 5.146295 6.455058 7.221727 6.909738 5.676542 4.644223 4.733641 8.263999 3.397605 3.865294 2.147240 3.392248 4.949761 1.083569 2.476168 2.149999 4.289411 0.000000 6.126553 7.504288 8.158636 7.642197 6.275460 5.366688 5.789625 9.241851 3.878106 3.392989 3.393573 2.151157 4.290233 2.149625 4.291158 1.083510 2.479345 2.478982 0.000000 4.283984 3.766445 2.475862 1.489147 2.548743 3.832012 5.367945 2.638749 5.098271 5.660451 6.072934 6.981134 5.273834 7.319957 6.032227 7.716199 7.584584 8.130428 8.759876 0.000000 5.117176 4.440843 3.130085 2.498896 3.578940 4.791564 6.177896 2.977866 6.065612 6.792445 6.843620 8.076583 6.525895 8.119652 6.617053 8.669400 8.750829 8.817816 9.706734 1.394812 0.000000 5.145402 4.731189 3.506603 2.507128 3.252776 4.554945 6.202258 3.621973 5.666132 5.908415 6.806779 7.190132 5.299692 7.944937 6.954357 8.113961 7.612959 8.845756 9.115863 1.396504 2.408532 0.000000 6.480523 5.776969 4.426993 3.780435 4.805582 6.093945 7.549162 4.116423 7.312590 7.928771 8.121202 9.186204 7.579076 9.352215 7.929471 9.834365 9.785320 10.057375 10.847125 2.418098 1.392262 2.781701 0.000000 4.905862 4.188032 3.031344 2.695494 3.717838 4.737164 5.904534 2.874675 6.019991 6.936025 6.610050 8.193605 6.824395 7.919769 6.219381 8.629869 8.969317 8.516319 9.668964 2.146222 1.084509 3.389813 2.153032 0.000000 6.499870 5.998754 4.696301 3.783323 4.567141 5.908352 7.566079 4.598273 6.984556 7.186074 8.090323 8.418225 6.552824 9.201674 8.212929 9.349425 8.783515 10.082777 10.323096 2.416931 2.780772 1.389445 2.408455 3.865271 0.000000 4.957438 4.717303 3.689531 2.708718 3.142293 4.303489 5.949095 3.973761 5.285321 5.308203 6.544862 6.566519 4.562312 7.601532 6.844909 7.612851 6.884191 8.571085 8.589595 2.148058 3.389729 1.084521 3.866217 4.282439 2.150423 0.000000 7.075148 6.444526 5.074288 4.283057 5.209568 6.567902 8.158599 4.806491 7.713598 8.102319 8.677211 9.340127 7.592650 9.842199 8.645212 10.142819 9.801745 10.636734 11.129720 2.794261 2.411043 2.411270 1.390761 3.395121 1.393061 3.395524 0.000000 7.224118 6.466011 5.158331 4.644966 5.667629 6.903889 8.266859 4.754982 8.119697 8.825572 8.815525 10.061997 8.545457 10.052406 8.523096 10.623173 10.705252 10.684826 11.628542 3.397392 2.147321 3.865268 1.083577 2.476634 3.392282 4.949779 2.149934 0.000000 7.256193 6.816119 5.565925 4.650235 5.307584 6.612781 8.295564 5.483559 7.591340 7.612790 8.768493 8.788606 6.873290 9.806054 8.991832 9.816856 9.030510 10.731679 10.750174 3.396673 3.864312 2.144798 3.391507 4.948808 1.083562 2.473719 2.151382 4.289406 0.000000 8.158134 7.506402 6.129068 5.366560 6.272096 7.639749 9.241418 5.794469 8.756742 9.102910 9.714668 10.312360 8.567567 10.855080 9.685031 11.129057 10.732935 11.642841 12.096172 3.877778 3.393588 3.392980 2.149522 4.291322 2.151222 4.290624 1.083521 2.478681 2.479465 0.000000 4.383159 4.911532 4.381992 3.073370 2.139762 3.075362 5.209760 5.207681 3.336678 3.528239 4.208723 4.497422 3.401049 5.046305 4.569992 5.170907 5.040927 5.889705 6.080479 3.330883 4.186195 3.537325 5.023060 4.539667 4.499861 3.426345 5.158467 5.859792 5.051380 6.067001 0.000000 2.146735 1.083170 2.146864 3.405720 3.861301 3.405982 2.480663 2.481291 4.621762 5.591524 5.145055 6.792673 5.608638 6.435473 4.792135 7.161000 7.610957 7.037124 8.191235 4.622570 5.157045 5.583507 6.446786 4.812864 6.787683 5.592173 7.164393 7.054234 7.601612 8.195280 5.993728 0.000000 0.5669016 0.1910059 0.1561306 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -704.996681167473 -704.996681167 1 6.940951977078e+02 -4.027410403346e+03 1.429817294344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10736870998 LenY= 10736604226 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. Defaulting to unpruned grid for atomic number 53. 9922 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 10737418240 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. 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= 840000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.78D-14 1.01D-09 XBig12= 1.90D+02 4.21D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.78D-14 1.01D-09 XBig12= 1.56D+01 5.15D-01. 96 vectors produced by pass 2 Test12= 2.78D-14 1.01D-09 XBig12= 2.90D-01 5.66D-02. 96 vectors produced by pass 3 Test12= 2.78D-14 1.01D-09 XBig12= 2.18D-03 8.97D-03. 96 vectors produced by pass 4 Test12= 2.78D-14 1.01D-09 XBig12= 1.42D-05 6.13D-04. 96 vectors produced by pass 5 Test12= 2.78D-14 1.01D-09 XBig12= 7.82D-08 3.22D-05. 92 vectors produced by pass 6 Test12= 2.78D-14 1.01D-09 XBig12= 4.19D-10 2.25D-06. 23 vectors produced by pass 7 Test12= 2.78D-14 1.01D-09 XBig12= 1.86D-12 1.31D-07. 3 vectors produced by pass 8 Test12= 2.78D-14 1.01D-09 XBig12= 7.62D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 694 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.516 39.256 284.090 -14.558 26.162 224.608 323.429 19.611 300.819 -17.365 30.840 267.255 (Enter /opt/software/gaussian/g16/l716.exe) PT26407.100S 2025-07-14T08:04:16.000 -10.55731 -10.55714 -10.55534 -10.55044 -10.55040 -10.55004 -10.55001 -10.54926 -10.54925 -10.54877 -10.54876 -10.54809 -10.54808 -0.99835 -0.97577 -0.96119 -0.89885 -0.88092 -0.85105 -0.85067 -0.84170 -0.82203 -0.76484 -0.72426 -0.70915 -0.69626 -0.69598 -0.66661 -0.66046 -0.61452 -0.59408 -0.57281 -0.55463 -0.54212 -0.53180 -0.53123 -0.52364 -0.50558 -0.49456 -0.49419 -0.49300 -0.47824 -0.45805 -0.44470 -0.44407 -0.44331 -0.42212 -0.41084 -0.40888 -0.40004 -0.38719 -0.35434 -0.33804 -0.31916 -0.31842 -0.31328 -0.30889 -0.28602 -0.28557 -0.01037 -0.00966 -0.00845 -0.00486 0.00304 0.00904 0.01005 0.01278 0.01441 0.01699 0.01888 0.02395 0.02607 0.02895 0.03135 0.03661 0.04241 0.04445 0.04805 0.05044 0.05658 0.06424 0.07215 0.07636 0.08225 0.08826 0.09336 0.09449 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