Gaussian 16 GINC-AMD08 QSB14101 IC6H3(Me)(CH2) radical ES64L-G16RevC.01 6-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FOpt #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 222.99007 0 2 AuxInfo=1/0/N:1;2;3;4;5;7;8;13;17;6;9;10;11;12;14;15;16/rA:17nC0C0C0C0C0H0C0C0H0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;/rC:.3629,-2.0333,-1.7434;.113,-2.0713,-.3563;.641,-3.1507,.4028;-.6235,-1.0879,.3618;.4417,-3.2404,1.7639;1.2046,-3.9144,-.1216;-.8025,-1.1444,1.7416;-.2684,-2.243,2.4293;.846,-4.0789,2.3182;-.4062,-2.3009,3.503;.9433,-2.8251,-2.1978;-.0095,-1.2442,-2.3777;-1.5104,-.0669,2.5178;-1.498,-.2969,3.5831;-1.0204,.8989,2.3615;-2.5488,.0405,2.1967;-1.5158,.5258,-.709; g16 Output=mXyI_rad_d.log nprocshared=8 mem=32GB chk=mXyI_rad_d #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 IC6H3(Me)(CH2) radical 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 1 12 12 1 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 1 0 0 1 1 1 1 0 1 1 1 5 -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 1 1 1 2 2 3 3 4 4 5 5 7 7 8 13 13 13 2 11 12 3 4 5 6 7 17 8 9 8 13 10 14 15 16 1.4099 1.0818 1.0787 1.4213 1.4231 1.3785 1.0843 1.3924 2.1324 1.3936 1.0834 1.4018 1.5048 1.0841 1.0899 1.0942 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 11 1 1 3 2 2 5 2 2 7 3 3 8 4 4 8 5 5 7 7 7 7 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 13 13 13 13 13 13 11 12 12 3 4 4 5 6 6 7 17 17 8 9 9 8 13 13 7 10 10 14 15 16 15 16 16 119.2449 122.4853 118.2685 118.6925 124.7163 116.5851 121.5356 118.0137 120.4492 122.5858 119.0859 118.3227 119.907 120.1022 119.9871 117.9638 122.8595 119.16 121.3846 119.9647 118.6461 110.3529 110.3467 111.4715 108.7082 108.5903 107.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 17 17 3 3 9 9 4 4 13 13 4 4 4 8 8 8 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 3 4 3 4 5 6 5 6 7 17 7 17 8 9 8 9 8 13 8 13 7 10 7 10 5 10 5 10 14 15 16 14 15 16 0.3306 179.399 179.8893 -1.0423 179.466 -0.9695 0.3223 179.8868 -177.598 3.2798 1.4882 -177.634 -1.3413 179.3618 179.1048 -0.1921 -2.1937 176.3035 176.9349 -4.568 0.6083 -178.6025 179.906 0.6952 1.1212 -179.6579 -177.4332 1.7877 -177.6328 -57.4713 61.617 0.8472 121.0086 -119.9031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.01349 0.01554 0.01904 0.01945 0.01955 0.01972 0.02057 0.02119 0.02187 0.02209 0.02442 0.07125 0.07267 0.14126 0.15497 0.15998 0.16000 0.16000 0.16004 0.16031 0.16053 0.16172 0.22088 0.23507 0.24642 0.25034 0.27443 0.31879 0.33009 0.34301 0.34633 0.34896 0.35493 0.35524 0.35588 0.35844 0.36405 0.40678 0.43707 0.44412 0.45319 0.47739 0.48763 0.49448 -5.40904716e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.66057 2.04352 2.03826 2.68782 2.69054 2.60218 2.04854 2.63088 4.04102 2.63449 2.04717 2.64943 2.84519 2.04803 2.05888 2.06405 2.06414 2.07985 2.14061 2.06272 2.06918 2.18189 2.03212 2.12150 2.05878 2.10290 2.14334 2.07611 2.06373 2.09413 2.09595 2.09311 2.05621 2.14916 2.07782 2.11907 2.09358 2.07053 1.92447 1.93816 1.93872 1.89435 1.89412 1.87238 -0.00010 3.14157 -3.14142 0.00025 -3.14139 0.00018 0.00014 -3.14148 3.14156 -0.00025 0.00004 3.14141 -0.00014 -3.14153 3.14148 0.00009 -0.00021 3.14088 -3.14158 -0.00049 -0.00003 3.14158 3.14135 -0.00021 0.00021 -3.14141 -3.14091 0.00066 -3.13947 -1.03903 1.04321 0.00162 2.10206 -2.09889 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00006 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00005 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00004 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00007 -0.00003 -0.00004 0.00000 0.00007 0.00007 0.00004 0.00004 0.00002 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00004 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00006 0.00005 0.00005 0.00007 0.00005 0.00006 0.00001 -0.00000 0.00001 -0.00003 -0.00004 0.00000 -0.00000 0.00012 0.00012 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00000 -0.00003 0.00003 0.00006 -0.00012 0.00006 -0.00001 0.00002 -0.00001 -0.00006 -0.00017 0.00023 -0.00001 0.00000 0.00001 -0.00000 0.00015 -0.00015 0.00002 -0.00000 -0.00002 -0.00003 0.00004 0.00000 -0.00006 0.00001 0.00004 0.00006 0.00002 -0.00006 -0.00011 -0.00014 -0.00013 -0.00010 -0.00009 0.00015 0.00025 0.00010 0.00021 0.00004 -0.00001 0.00003 -0.00003 -0.00004 0.00008 -0.00014 -0.00002 0.00003 0.00008 0.00008 0.00013 -0.00002 -0.00007 -0.00014 -0.00019 -0.00009 -0.00016 -0.00008 0.00003 -0.00004 0.00004 0.00002 -0.00000 0.00001 -0.00004 -0.00003 0.00000 -0.00000 0.00010 0.00011 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00004 -0.00010 0.00006 -0.00000 0.00002 -0.00001 -0.00006 -0.00012 0.00019 -0.00001 0.00000 0.00001 0.00001 0.00013 -0.00014 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00001 -0.00007 0.00001 0.00004 0.00007 -0.00001 -0.00006 -0.00014 -0.00021 -0.00016 -0.00014 -0.00009 0.00022 0.00032 0.00014 0.00024 0.00006 -0.00002 0.00000 -0.00008 -0.00005 0.00007 -0.00016 -0.00003 0.00003 0.00008 0.00012 0.00016 -0.00004 -0.00008 -0.00016 -0.00020 -0.00003 -0.00011 -0.00003 0.00010 0.00002 0.00010 2.66059 2.04351 2.03827 2.68778 2.69051 2.60218 2.04854 2.63099 4.04113 2.63448 2.04717 2.64942 2.84520 2.04803 2.05889 2.06404 2.06411 2.07985 2.14059 2.06275 2.06922 2.18179 2.03217 2.12150 2.05880 2.10289 2.14328 2.07599 2.06392 2.09412 2.09595 2.09312 2.05621 2.14929 2.07768 2.11908 2.09359 2.07051 1.92443 1.93820 1.93873 1.89428 1.89413 1.87242 -0.00003 3.14157 -3.14148 0.00011 3.14159 0.00003 -0.00001 -3.14157 -3.14141 0.00007 0.00018 -3.14153 -0.00008 -3.14155 3.14148 0.00001 -0.00026 3.14096 3.14145 -0.00052 0.00000 -3.14152 3.14147 -0.00005 0.00017 -3.14149 -3.14107 0.00046 -3.13950 -1.03914 1.04319 0.00172 2.10207 -2.09878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.001032 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.692078e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 7 7 8 13 13 13 2 11 12 3 4 5 6 7 17 8 9 8 13 10 14 15 16 1.4079 1.0814 1.0786 1.4223 1.4238 1.377 1.084 1.3922 2.1384 1.3941 1.0833 1.402 1.5056 1.0838 1.0895 1.0922 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 11 1 1 3 2 2 5 2 2 7 3 3 8 4 4 8 5 5 7 7 7 7 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 13 13 13 13 13 13 11 12 12 3 4 4 5 6 6 7 17 17 8 9 9 8 13 13 7 10 10 14 15 16 15 16 16 119.1669 122.6481 118.185 118.5552 125.013 116.4318 121.553 117.9595 120.4876 122.8045 118.9525 118.243 119.9849 120.0888 119.9263 117.812 123.1379 119.0501 121.4138 119.9534 118.6328 110.264 111.0485 111.0802 108.5381 108.5249 107.2794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 17 17 3 3 9 9 4 4 13 13 4 4 4 8 8 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 3 4 3 4 5 6 5 6 7 17 7 17 8 9 8 9 8 13 8 13 7 10 7 10 5 10 5 10 14 15 16 14 15 -0.0055 179.9989 -179.9903 0.0141 180.0119 0.0105 0.0079 -179.9935 -180.0019 -0.0146 0.0024 -180.0103 -0.0082 -179.9965 179.9933 0.005 -0.0119 179.9594 180.0007 -0.028 -0.002 -180.0005 179.9864 -0.0121 0.0117 -179.9898 -179.9608 0.0377 -179.8781 -59.532 59.7717 0.0929 120.439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 6 9 10 11 12 14 15 16 1 2 3 4 5 7 8 13 6-311++G(d,p) 17 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 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 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 17 17 17 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 0 222.99007 AuxInfo=1/0/N:1;2;3;4;5;7;8;13;17;6;9;10;11;12;14;15;16/rA:17nC0C0C0C0C0H0C0C0H0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;/rC:.3629,-2.0333,-1.7434;.113,-2.0713,-.3563;.641,-3.1508,.4028;-.6235,-1.0879,.3618;.4417,-3.2404,1.7639;1.2046,-3.9144,-.1216;-.8025,-1.1444,1.7416;-.2684,-2.243,2.4293;.846,-4.0789,2.3182;-.4062,-2.3009,3.503;.9433,-2.8251,-2.1978;-.0095,-1.2442,-2.3777;-1.5104,-.067,2.5178;-1.498,-.2969,3.5831;-1.0204,.8988,2.3615;-2.5488,.0405,2.1967;-1.5158,.5258,-.709; 0.000000 1.409880 0.000000 2.435567 1.421297 0.000000 2.509651 1.423106 2.419856 0.000000 3.709997 2.443351 1.378528 2.780911 0.000000 2.622473 2.154872 1.084304 3.400630 2.142674 0.000000 3.780601 2.469527 2.810972 1.392446 2.437609 3.895204 0.000000 4.225382 2.816876 2.399591 2.394722 1.393567 3.386804 1.401841 0.000000 4.573199 3.423530 2.138293 3.864276 1.083425 2.471415 3.414917 2.150599 0.000000 5.309212 3.900881 3.380893 3.374262 2.150883 4.282006 2.144153 1.084055 2.476544 0.000000 1.081811 2.156004 2.638216 3.467543 4.014792 2.359131 4.625018 4.818404 4.687767 5.881738 0.000000 1.078692 2.187455 3.433474 2.811802 4.619591 3.700510 4.196057 4.916473 5.551416 5.988032 1.854515 0.000000 5.052979 3.861771 4.314075 2.545004 3.801279 5.398118 1.504783 2.507031 4.657055 2.679631 5.988637 5.253937 0.000000 5.903277 4.611161 4.778498 3.430294 3.966896 5.840762 2.143144 2.574910 4.625811 2.283533 6.765318 6.216383 1.089894 0.000000 5.230754 4.182501 4.795435 2.846682 4.430400 5.855218 2.146286 3.231265 5.316354 3.452359 6.205706 5.298543 1.094169 1.774845 0.000000 5.320026 4.250082 4.855618 2.889145 4.460368 5.924816 2.158865 3.235491 5.339394 3.432103 6.302191 5.387369 1.092274 1.771995 1.760675 0.000000 3.338935 3.085905 4.405116 2.132409 4.912379 5.240353 3.050169 4.367052 5.995467 5.192558 4.415012 2.861247 3.280743 4.370209 3.132477 3.121810 0.000000 1.8095776 0.7175216 0.5157476 -10.55406 -10.55176 -10.53898 -0.98669 -0.90214 -0.87923 -0.80409 -0.77884 -0.75783 -0.67074 -0.66705 -0.57866 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1.20205 1.23633 1.37046 1.39168 1.40866 1.44133 1.48338 1.50433 1.50571 1.52854 1.54138 1.55281 1.57429 1.59573 1.61248 1.61650 1.64052 1.65319 1.67317 1.69995 1.72976 1.74065 1.77259 1.77380 1.78448 1.81626 1.85038 1.86531 1.86866 1.89807 1.90780 1.92960 1.94411 1.97577 1.98955 2.01135 2.05652 2.09191 2.10041 2.12186 2.18308 2.23301 2.24062 2.25493 2.28750 2.34260 2.39139 2.39539 2.41506 2.50743 2.51432 2.55547 2.56151 2.60132 2.61542 2.62208 2.63916 2.65430 2.71306 2.71392 2.72579 2.74670 2.74958 2.76959 2.79125 2.79813 2.84261 2.86287 2.87336 2.90579 2.96286 2.99501 3.00127 3.07309 3.13304 3.14900 3.23000 3.30504 3.36438 3.42234 3.45366 3.57412 3.63632 3.68832 3.81972 3.83102 3.87379 3.94856 4.10138 4.14184 4.33786 4.39862 4.82023 15.93940 23.60280 23.95207 23.97552 24.03507 24.08978 24.10705 24.14890 24.24811 -10.59810 -10.57382 -10.57113 -10.55465 -10.55292 -10.55214 -10.55194 -10.53894 -0.98326 -0.89653 -0.87518 -0.79761 -0.76942 -0.75139 -0.66876 -0.65989 -0.57503 -0.56289 -0.52016 -0.50023 -0.48955 -0.48106 -0.45978 -0.44951 -0.44245 -0.42264 -0.38415 -0.35102 -0.32412 -0.31274 -0.29064 -0.07030 -0.00606 -0.00113 0.01130 0.01286 0.01742 0.03074 0.03327 0.03595 0.03659 0.05257 0.05639 0.06238 0.06572 0.07739 0.08295 0.09373 0.09689 0.10337 0.10516 0.10943 0.12156 0.12301 0.13094 0.13273 0.14121 0.14549 0.14880 0.15281 0.15621 0.16147 0.16772 0.17000 0.17635 0.17726 0.18750 0.19006 0.20221 0.20734 0.21384 0.21648 0.22717 0.24349 0.24491 0.24754 0.25638 0.26396 0.27398 0.28358 0.28737 0.29529 0.30542 0.31364 0.32674 0.34451 0.35554 0.35879 0.37528 0.39356 0.42310 0.42800 0.47658 0.48234 0.50654 0.51813 0.54334 0.56273 0.57295 0.57405 0.58943 0.59512 0.61429 0.61574 0.61868 0.63975 0.65333 0.66358 0.67765 0.68211 0.68693 0.70469 0.71642 0.72765 0.73389 0.76380 0.78543 0.78974 0.81477 0.82196 0.84295 0.85979 0.87366 0.88894 0.89543 0.91716 0.92889 0.94557 0.96212 0.97910 0.98948 0.99665 1.02274 1.03603 1.07238 1.09111 1.11920 1.14030 1.14675 1.18445 1.20271 1.24211 1.37797 1.39232 1.41042 1.44645 1.48711 1.50479 1.51216 1.53832 1.54538 1.56096 1.57731 1.59689 1.61426 1.62543 1.64308 1.65625 1.68002 1.70192 1.73635 1.74362 1.77394 1.78190 1.78787 1.81794 1.86139 1.87034 1.87459 1.90782 1.91385 1.93492 1.94745 1.97882 1.99337 2.01542 2.06884 2.10080 2.10323 2.12538 2.18477 2.23764 2.24603 2.25991 2.30060 2.34789 2.39512 2.39826 2.42111 2.51012 2.51526 2.55806 2.56231 2.60394 2.62364 2.62551 2.64681 2.65538 2.71656 2.72215 2.72857 2.74795 2.75332 2.77608 2.80453 2.81981 2.84868 2.87015 2.88282 2.93386 2.96553 2.99516 3.00378 3.08340 3.13771 3.15275 3.23078 3.30654 3.36835 3.42374 3.45637 3.57636 3.63962 3.69561 3.83001 3.83563 3.88227 3.95196 4.10411 4.14801 4.34214 4.41216 4.82759 15.93931 23.60353 23.95405 23.97884 24.03565 24.09244 24.11259 24.15056 24.24958 0.5613 -1.0479 1.0768 1.6039 -71.0784 -63.1067 -60.7913 -5.2023 -2.4077 -1.6685 -6.0863 1.8854 4.2009 -5.2023 -2.4077 -1.6685 125.2108 213.6989 -68.7372 60.2276 83.9525 -29.3513 37.1517 65.1089 -25.5893 3.6567 -574.3136 -1376.0251 -968.4777 96.4075 54.0140 14.5817 173.4894 36.1893 160.3438 -337.1304 -271.2233 -376.0885 68.1438 28.6014 20.2620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.99007 AuxInfo=1/0/N:1;2;3;4;5;7;8;13;17;6;9;10;11;12;14;15;16/rA:17nC0C0C0C0C0H0C0C0H0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;/rC:.3371,-2.0541,-1.7493;.1185,-2.0676,-.3586;.64,-3.151,.4012;-.5938,-1.0703,.3661;.4624,-3.2265,1.7646;1.1869,-3.9246,-.1258;-.783,-1.13,1.7441;-.2425,-2.2257,2.4318;.87,-4.0625,2.32;-.382,-2.2856,3.5049;.8931,-2.8629,-2.2033;-.0283,-1.2656,-2.3882;-1.534,-.0793,2.518;-1.5534,-.3328,3.5775;-1.0664,.9011,2.404;-2.5634,.009,2.1635;-1.4123,.5951,-.6965; 0.000000 1.407911 0.000000 2.433037 1.422331 0.000000 2.511893 1.423772 2.419299 0.000000 3.706446 2.443149 1.377014 2.778526 0.000000 2.618490 2.154986 1.084040 3.399956 2.141494 0.000000 3.783240 2.472477 2.813061 1.392202 2.438588 3.897061 0.000000 4.224589 2.818043 2.399698 2.392757 1.394112 3.386859 1.402019 0.000000 4.569127 3.423298 2.136701 3.861797 1.083318 2.470118 3.415235 2.150355 0.000000 5.308235 3.901812 3.380326 3.372450 2.151017 4.281341 2.143934 1.083770 2.475685 0.000000 1.081383 2.153043 2.632545 3.467890 4.007718 2.351435 4.625428 4.814527 4.679697 5.877282 0.000000 1.078601 2.187251 3.432484 2.818525 4.618566 3.696613 4.202834 4.919315 5.549440 5.991109 1.853262 0.000000 5.060764 3.867677 4.317781 2.548881 3.802364 5.401811 1.505610 2.506494 4.656665 2.677432 5.994195 5.267377 0.000000 5.908619 4.614888 4.779402 3.431835 3.965272 5.841639 2.142470 2.571812 4.622240 2.278345 6.767883 6.227752 1.089512 0.000000 5.287116 4.224844 4.831513 2.874553 4.447821 5.896183 2.154330 3.233704 5.328652 3.440275 6.263803 5.360730 1.092247 1.771084 0.000000 5.289547 4.226750 4.832556 2.876558 4.447795 5.897350 2.154763 3.233025 5.328234 3.438453 6.266082 5.363642 1.092298 1.770978 1.759225 0.000000 3.344737 3.089927 4.410296 2.138415 4.916907 5.244912 3.054284 4.371697 6.000136 5.197261 4.420782 2.870443 3.286779 4.375818 3.134750 3.138135 0.000000 1.8067851 0.7159583 0.5143962 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= 251 251 251 251 251 MxSgAt= 17 MxSgA2= 17. 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= 251 251 251 251 251 MxSgAt= 17 MxSgA2= 17. 1 0.7790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C H C C H H H H C H H H I 13 13 13 13 13 1 13 13 1 1 1 1 13 1 1 1 127 0.11358 -0.04933 0.02951 0.03647 -0.02221 -0.00326 -0.02278 0.02986 0.00113 -0.00358 -0.01218 -0.01230 0.00223 -0.00012 -0.00154 -0.00152 0.00000 127.68197 -55.45264 33.17673 40.99833 -24.96394 -14.57101 -25.61247 33.56564 5.04013 -16.01796 -54.44781 -54.98477 2.50924 -0.52826 -6.87002 -6.81621 0.00007 45.56010 -19.78688 11.83828 14.62923 -8.90776 -5.19930 -9.13917 11.97705 1.79844 -5.71561 -19.42833 -19.61993 0.89536 -0.18850 -2.45139 -2.43219 0.00002 42.59012 -18.49701 11.06657 13.67557 -8.32707 -4.86037 -8.54340 11.19629 1.68121 -5.34302 -18.16183 -18.34095 0.83699 -0.17621 -2.29159 -2.27364 0.00002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.450698 -0.080844 0.115828 0.123842 -0.049618 -0.000232 -0.053754 0.137811 -0.002343 -0.005292 0.012616 -0.005897 -0.001944 -0.000603 -0.001240 -0.000108 0.000227 -0.070446 0.003047 -0.020198 -0.015791 0.006274 0.005657 0.008869 -0.034059 -0.001796 -0.013226 0.019943 0.020027 0.000607 0.000568 0.000537 -0.000223 0.002646 -0.380252 0.077798 -0.095630 -0.108051 0.043345 -0.005425 0.044885 -0.103752 0.004138 0.018518 -0.032559 -0.014130 0.001337 0.000035 0.000703 0.000331 -0.002873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.533844 -0.086522 0.139443 0.151462 -0.053060 -0.008061 -0.052223 0.152366 -0.001273 0.006938 -0.023031 -0.006711 -0.002874 -0.001505 -0.001039 -0.001300 -0.003135 0.173766 -0.032879 0.041752 0.036843 -0.018606 -0.003742 -0.013082 0.042282 -0.002340 -0.002648 -0.018230 0.029545 -0.001473 -0.001201 -0.000640 -0.001503 -0.000156 0.108099 -0.015511 0.024628 0.018780 -0.007990 0.005848 -0.009848 0.024204 0.001525 -0.001182 0.038294 -0.043741 0.001040 0.001667 0.001721 0.000916 0.000270 -0.1601 -0.061 0.9852 -0.5247 0.8506 -0.0326 0.8361 0.5222 0.1682 -0.4152 -0.4039 0.8191 -55.714 -54.2 109.914 -19.88 -19.34 39.22 -18.584 -18.079 36.663 1 C 13 0.838 0.5208 0.1628 -0.5002 0.8524 -0.1521 -0.218 0.046 0.9749 -0.141 0.0566 0.0844 -18.922 7.594 11.328 -6.752 2.71 4.042 -6.312 2.533 3.779 2 C 13 -0.5455 0.7947 0.2662 0.015 -0.3083 0.9512 0.838 0.5229 0.1563 -0.1077 -0.103 0.2106 -14.449 -13.816 28.264 -5.156 -4.93 10.085 -4.82 -4.608 9.428 3 C 13 -0.4461 0.5345 0.7178 0.3178 -0.6552 0.6854 0.8367 0.5339 0.1223 -0.117 -0.1089 0.2259 -15.695 -14.616 30.311 -5.6 -5.215 10.816 -5.235 -4.875 10.111 4 C 13 0.8476 0.5075 0.1547 -0.4531 0.8441 -0.2867 -0.2761 0.1729 0.9455 -0.0848 0.0375 0.0473 -11.377 5.028 6.349 -4.06 1.794 2.266 -3.795 1.677 2.118 5 C 13 0.0884 -0.3483 0.9332 0.8402 0.5293 0.118 -0.535 0.7736 0.3395 -0.008 -0.0058 0.0138 -4.249 -3.113 7.362 -1.516 -1.111 2.627 -1.417 -1.039 2.456 6 H 1 0.8624 0.4909 0.1237 -0.5062 0.8321 0.2268 0.0084 -0.2583 0.966 -0.0854 0.038 0.0474 -11.454 5.093 6.361 -4.087 1.817 2.27 -3.821 1.699 2.122 7 C 13 -0.5081 0.8606 0.0339 -0.106 -0.1016 0.9892 0.8547 0.499 0.1428 -0.1231 -0.1108 0.2338 -16.514 -14.864 31.378 -5.893 -5.304 11.197 -5.509 -4.958 10.467 8 C 13 0.8572 0.488 0.1647 -0.4047 0.8359 -0.3707 -0.3186 0.2511 0.914 -0.0035 -0.0019 0.0054 -1.877 -0.99 2.867 -0.67 -0.353 1.023 -0.626 -0.33 0.956 9 H 1 -0.5032 0.8641 -0.0087 0.8549 0.4992 0.1413 -0.1264 -0.0637 0.9899 -0.0173 -0.0017 0.0189 -9.206 -0.895 10.101 -3.285 -0.32 3.604 -3.071 -0.299 3.369 10 H 1 0.0943 -0.4381 0.894 0.8394 0.5177 0.1652 -0.5352 0.7349 0.4165 -0.0532 -0.0052 0.0584 -28.41 -2.762 31.172 -10.137 -0.986 11.123 -9.477 -0.921 10.398 11 H 1 -0.4288 0.4311 0.7939 0.8341 0.5264 0.1647 -0.3469 0.7328 -0.5853 -0.0538 -0.0043 0.0581 -28.729 -2.293 31.021 -10.251 -0.818 11.069 -9.583 -0.765 10.348 12 H 1 0.8495 0.5093 0.1377 0.2102 -0.5662 0.797 -0.4838 0.6481 0.5881 -0.0039 2.0E-4 0.0037 -0.524 0.028 0.496 -0.187 0.01 0.177 -0.175 0.009 0.165 13 C 13 0.8629 0.4872 0.1339 0.1861 -0.5528 0.8123 -0.4698 0.676 0.5677 -0.0016 -0.0014 0.003 -0.875 -0.734 1.608 -0.312 -0.262 0.574 -0.292 -0.245 0.536 14 H 1 0.8684 0.4829 -0.1127 0.4031 -0.555 0.7276 -0.2888 0.6773 0.6766 -0.0017 -0.001 0.0027 -0.925 -0.515 1.44 -0.33 -0.184 0.514 -0.309 -0.172 0.48 15 H 1 0.789 0.4831 0.3795 -0.1132 0.7215 -0.6831 -0.6038 0.496 0.624 -0.0016 -9.0E-4 0.0025 -0.868 -0.473 1.341 -0.31 -0.169 0.478 -0.29 -0.158 0.447 16 H 1 2.20831053e-01 -4.12260068e-01 4.23653216e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 1 6 6 1 1 1 1 6 1 1 1 53 -0.000702900 -0.001018592 0.000768817 0.000738284 0.000674137 -0.001834784 -0.000576262 -0.000968557 0.000941805 0.000307457 -0.001768904 0.001304324 0.000477861 0.000081402 -0.001226707 -0.000055194 0.000186858 0.000054298 0.000438626 0.000577470 -0.000033255 0.000602522 0.000574366 0.000363885 -0.000010911 0.000090693 -0.000048983 -0.000111366 -0.000004576 -0.000197014 -0.000140272 0.000222567 0.000172735 0.000298118 -0.000091769 -0.000107997 -0.000345861 0.000610953 0.000048642 -0.000003511 0.000155867 -0.000273910 -0.000914225 -0.000806383 0.000739008 -0.000002787 -0.000137262 0.000031835 0.000000422 0.001621729 -0.000702699 0.001834784 0.000667804 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7791 0.7792 0.7792 0.7792 open 1 1 1 -320.927782425599 -320.927787123135 -0.000004697537 -320.927787311422 -0.000000188287 -320.927787334909 -0.000000023487 -320.927787341381 -0.000000006472 -320.927787341599 -0.000000000218 -320.927787341628 -0.000000000029 -320.927787341638 -0.000000000010 -320.927787341642 -0.000000000004 -320.927787341639 0.000000000003 -320.927787342 10 0.7792 3.116261242519e+02 -1.498149266954e+03 4.860245899084e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294836947 LenY= 4294773505 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. 0.7792 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C H C C H H H H C H H H I 13 13 13 13 13 1 13 13 1 1 1 1 13 1 1 1 127 0.11283 -0.04940 0.02958 0.03684 -0.02234 -0.00327 -0.02296 0.03019 0.00113 -0.00363 -0.01213 -0.01225 0.00222 -0.00012 -0.00153 -0.00154 0.00000 126.84768 -55.53793 33.25749 41.41914 -25.11061 -14.61797 -25.81389 33.93934 5.06936 -16.21016 -54.20687 -54.74538 2.50089 -0.55280 -6.84113 -6.86307 0.00007 45.26241 -19.81732 11.86710 14.77938 -8.96009 -5.21605 -9.21104 12.11040 1.80887 -5.78419 -19.34236 -19.53451 0.89238 -0.19725 -2.44109 -2.44892 0.00003 42.31183 -18.52546 11.09351 13.81594 -8.37600 -4.87603 -8.61059 11.32094 1.69096 -5.40713 -18.08147 -18.26109 0.83421 -0.18439 -2.28196 -2.28927 0.00002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.479239 -0.085829 0.123159 0.133050 -0.050625 -0.000499 -0.051683 0.137074 -0.002398 -0.005479 0.011070 -0.005008 -0.001947 -0.000520 -0.001173 -0.000084 -0.000134 -0.089374 0.005858 -0.025507 -0.025353 0.006394 0.005886 0.007014 -0.031626 -0.001784 -0.013263 0.021793 0.018897 0.000658 0.000514 0.000515 -0.000246 0.002961 -0.389865 0.079971 -0.097651 -0.107698 0.044232 -0.005386 0.044668 -0.105448 0.004183 0.018742 -0.032863 -0.013889 0.001289 0.000006 0.000658 0.000330 -0.002827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.525029 -0.085983 0.137670 0.147479 -0.053480 -0.007972 -0.053507 0.155864 -0.001314 0.007086 -0.022269 -0.006512 -0.002890 -0.001559 -0.001035 -0.001348 -0.002955 0.145311 -0.028952 0.037830 0.042578 -0.017012 -0.003659 -0.014655 0.041440 -0.002231 -0.002633 -0.018158 0.028188 -0.001467 -0.001257 -0.000633 -0.001551 -0.000065 0.086104 -0.012088 0.021138 0.020422 -0.006918 0.006018 -0.011119 0.024193 0.001627 -0.001182 0.038064 -0.044704 0.001043 0.001661 0.001639 0.000930 0.000361 -0.1366 -0.0417 0.9898 -0.5074 0.8611 -0.0337 0.8508 0.5068 0.1388 -0.4135 -0.4021 0.8157 -55.494 -53.96 109.454 -19.802 -19.254 39.056 -18.511 -17.999 36.51 1 C 13 0.8508 0.5069 0.1387 -0.4861 0.8594 -0.1586 -0.1996 0.0675 0.9776 -0.1418 0.0567 0.085 -19.025 7.612 11.413 -6.789 2.716 4.072 -6.346 2.539 3.807 2 C 13 -0.5249 0.8065 0.272 0.0259 -0.3043 0.9522 0.8508 0.5069 0.1388 -0.108 -0.1034 0.2114 -14.49 -13.872 28.362 -5.17 -4.95 10.12 -4.833 -4.627 9.46 3 C 13 -0.4338 0.5285 0.7297 -0.2964 0.6811 -0.6695 0.8508 0.5068 0.1388 -0.1182 -0.1096 0.2278 -15.864 -14.71 30.574 -5.661 -5.249 10.91 -5.292 -4.907 10.198 4 C 13 0.8508 0.5069 0.1388 -0.4547 0.8424 -0.2892 -0.2635 0.1829 0.9472 -0.0853 0.0376 0.0476 -11.442 5.05 6.391 -4.083 1.802 2.281 -3.817 1.685 2.132 5 C 13 0.065 -0.365 0.9287 0.8508 0.5066 0.1395 -0.5214 0.7811 0.3435 -0.008 -0.0058 0.0139 -4.273 -3.119 7.392 -1.525 -1.113 2.638 -1.425 -1.04 2.466 6 H 1 0.851 0.5066 0.1386 -0.5252 0.8214 0.2225 -0.0012 -0.2621 0.965 -0.0859 0.0382 0.0477 -11.53 5.128 6.402 -4.114 1.83 2.284 -3.846 1.71 2.135 7 C 13 -0.5155 0.8562 0.0341 -0.1016 -0.1006 0.9897 0.8508 0.5068 0.1389 -0.1245 -0.1122 0.2367 -16.709 -15.051 31.76 -5.962 -5.371 11.333 -5.573 -5.021 10.594 8 C 13 0.8509 0.5066 0.139 -0.4269 0.821 -0.3791 -0.3061 0.2633 0.9149 -0.0035 -0.0019 0.0054 -1.891 -0.989 2.88 -0.675 -0.353 1.028 -0.631 -0.33 0.961 9 H 1 -0.5106 0.8598 -0.0091 0.8508 0.5067 0.139 -0.1241 -0.0632 0.9903 -0.0175 -0.0017 0.0191 -9.315 -0.901 10.216 -3.324 -0.321 3.645 -3.107 -0.301 3.408 10 H 1 0.1068 -0.4254 0.8987 0.8508 0.5069 0.1388 -0.5146 0.7498 0.416 -0.053 -0.0052 0.0582 -28.298 -2.753 31.051 -10.097 -0.982 11.08 -9.439 -0.918 10.358 11 H 1 -0.4005 0.4545 0.7956 0.8509 0.5067 0.1388 -0.34 0.7326 -0.5897 -0.0536 -0.0043 0.0579 -28.607 -2.287 30.895 -10.208 -0.816 11.024 -9.542 -0.763 10.305 12 H 1 0.8508 0.5069 0.1384 0.2016 -0.5582 0.8049 -0.4853 0.6569 0.5771 -0.0039 2.0E-4 0.0037 -0.524 0.027 0.498 -0.187 0.009 0.178 -0.175 0.009 0.166 13 C 13 0.8507 0.5077 0.1363 0.1952 -0.5458 0.8148 -0.4881 0.6665 0.5634 -0.0017 -0.0014 0.0031 -0.882 -0.751 1.633 -0.315 -0.268 0.583 -0.294 -0.251 0.545 14 H 1 0.8649 0.4898 -0.1093 0.4031 -0.5482 0.7328 -0.299 0.6779 0.6716 -0.0017 -9.0E-4 0.0026 -0.896 -0.489 1.385 -0.32 -0.174 0.494 -0.299 -0.163 0.462 15 H 1 0.784 0.493 0.3773 -0.1201 0.7168 -0.6869 -0.609 0.4932 0.6212 -0.0017 -9.0E-4 0.0026 -0.895 -0.486 1.382 -0.32 -0.174 0.493 -0.299 -0.162 0.461 16 H 1 PT2249.100S Fri Mar 6 07:03:40 2026 -10.55423 -10.55168 -10.53899 -0.98672 -0.90243 -0.87904 -0.80424 -0.77898 -0.75749 -0.67088 -0.66737 -0.57881 -0.56716 -0.52530 -0.50251 -0.49441 -0.48372 -0.46348 -0.45281 -0.45091 -0.42608 -0.38553 -0.36939 -0.34574 -0.31293 -0.29616 -0.24029 -0.00908 -0.00122 0.00762 0.01024 0.01674 0.02513 0.02918 0.03444 0.03757 0.05168 0.05553 0.06147 0.06663 0.07176 0.08618 0.09378 0.09665 0.09924 0.10749 0.11115 0.12190 0.12334 0.12965 0.13170 0.14154 0.15094 0.15122 0.15505 0.16198 0.16433 0.16836 0.16988 0.17875 0.17883 0.18745 0.18879 0.20357 0.20932 0.21646 0.21678 0.22783 0.24296 0.24926 0.25140 0.25493 0.26589 0.27611 0.28166 0.29032 0.30107 0.30442 0.31276 0.32572 0.34108 0.35524 0.35838 0.37362 0.39315 0.42224 0.42430 0.47650 0.48075 0.50491 0.51662 0.54286 0.55642 0.56585 0.57089 0.57820 0.58718 0.61163 0.61228 0.61535 0.63160 0.64861 0.66246 0.67576 0.68041 0.68967 0.70115 0.71504 0.72721 0.73291 0.75941 0.78146 0.78616 0.81184 0.81488 0.83952 0.85842 0.87195 0.88807 0.89248 0.91709 0.92909 0.94231 0.96626 0.97722 0.98567 0.99010 1.02083 1.02586 1.07276 1.09368 1.10061 1.13157 1.14079 1.17626 1.20237 1.23459 1.37175 1.39243 1.40419 1.44048 1.48373 1.50546 1.50591 1.52829 1.54180 1.55259 1.57413 1.59550 1.61282 1.61505 1.64082 1.65369 1.67375 1.70113 1.72963 1.74035 1.77147 1.77344 1.78410 1.81580 1.84972 1.86534 1.86807 1.89773 1.90800 1.93032 1.94304 1.97609 1.99036 2.01081 2.05631 2.09281 2.10105 2.12226 2.18385 2.23517 2.24082 2.25573 2.28860 2.34231 2.39258 2.39579 2.41631 2.50808 2.51528 2.55633 2.56134 2.60220 2.61580 2.62272 2.63944 2.65467 2.71304 2.71453 2.72545 2.74677 2.74990 2.76956 2.79106 2.79936 2.84294 2.86664 2.86870 2.90532 2.96265 2.99468 3.00119 3.07399 3.13323 3.14799 3.22952 3.30568 3.36664 3.42209 3.45504 3.57483 3.63603 3.68863 3.82043 3.83211 3.87410 3.94899 4.10137 4.14189 4.33772 4.40027 4.81954 15.93323 23.60282 23.95058 23.97442 24.03607 24.09002 24.11095 24.15024 24.25004 -10.59866 -10.57402 -10.57148 -10.55470 -10.55301 -10.55215 -10.55194 -10.53895 -0.98327 -0.89679 -0.87496 -0.79776 -0.76945 -0.75128 -0.66889 -0.66021 -0.57517 -0.56295 -0.52057 -0.50022 -0.48952 -0.48129 -0.45957 -0.44944 -0.44261 -0.42318 -0.38345 -0.35075 -0.32439 -0.31268 -0.29096 -0.07062 -0.00657 -0.00113 0.01127 0.01301 0.01733 0.03073 0.03334 0.03598 0.03658 0.05245 0.05640 0.06226 0.06575 0.07748 0.08274 0.09351 0.09704 0.10335 0.10526 0.10913 0.12152 0.12324 0.13089 0.13264 0.14101 0.14571 0.14896 0.15307 0.15595 0.16305 0.16725 0.16814 0.17665 0.17706 0.18753 0.19082 0.20236 0.20734 0.21364 0.21651 0.22733 0.24387 0.24532 0.24754 0.25588 0.26430 0.27424 0.28348 0.28847 0.29609 0.30568 0.31354 0.32684 0.34472 0.35667 0.36017 0.37580 0.39495 0.42372 0.42826 0.47743 0.48139 0.50687 0.51840 0.54343 0.56241 0.57296 0.57459 0.58986 0.59455 0.61464 0.61724 0.61727 0.63949 0.65325 0.66381 0.67894 0.68129 0.68683 0.70463 0.71630 0.72747 0.73395 0.76364 0.78541 0.79026 0.81589 0.82291 0.84338 0.86146 0.87510 0.88951 0.89361 0.91713 0.92893 0.94699 0.96334 0.98133 0.99200 0.99453 1.02351 1.03452 1.07977 1.09235 1.11885 1.13961 1.14125 1.18420 1.20190 1.24086 1.37962 1.39294 1.40564 1.44569 1.48743 1.50549 1.51271 1.53812 1.54578 1.56083 1.57709 1.59665 1.61395 1.62488 1.64315 1.65671 1.68041 1.70312 1.73648 1.74332 1.77289 1.78125 1.78737 1.81744 1.86079 1.87007 1.87438 1.90763 1.91376 1.93588 1.94627 1.97912 1.99417 2.01497 2.06862 2.10255 2.10301 2.12585 2.18553 2.23981 2.24624 2.26067 2.30168 2.34763 2.39627 2.39883 2.42229 2.51079 2.51622 2.55890 2.56214 2.60481 2.62439 2.62575 2.64701 2.65572 2.71731 2.72208 2.72820 2.74802 2.75370 2.77594 2.80611 2.81944 2.84898 2.87242 2.87966 2.93362 2.96528 2.99482 3.00370 3.08427 3.13790 3.15183 3.23033 3.30719 3.37052 3.42353 3.45781 3.57710 3.63931 3.69599 3.83185 3.83540 3.88271 3.95239 4.10412 4.14810 4.34206 4.41368 4.82696 15.93314 23.60356 23.95256 23.97768 24.03662 24.09244 24.11684 24.15195 24.25151 1.93322758e-01 -4.39971479e-01 4.24444239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4914 -1.1183 1.0788 1.6297 -71.1188 -62.8436 -60.7442 -5.0398 -2.4526 -1.6177 -6.2166 2.0586 4.1580 -5.0398 -2.4526 -1.6177 118.2792 208.8871 -69.4910 57.6521 81.9854 -28.9428 34.7843 63.3424 -26.4551 3.3528 -538.3226 -1376.9286 -967.8880 103.7907 56.3050 18.8547 175.7640 39.5946 161.5308 -332.5289 -265.6909 -375.7589 68.3085 30.2985 22.2203 0 -320.9277873 0.779209 0. 0.750514 4.274E-9 1.238E-5 -4.6218958,1.5305192,3.0913766,-3.7469376,-1.8234488,-1.2027508 C01 [X(C8H8I1)] 0.1933228 -0.4399715 0.4244442 0.000010806 0.000007992 -0.000008191 0.000002177 -0.000022664 0.000033416 -0.000010065 0.000007433 -0.000008850 0.000010326 0.000001401 -0.000044191 -0.000000449 0.000006473 0.000013602 -0.000002039 -0.000004885 0.000009841 0.000008825 -0.000003966 0.000024604 -0.000010746 -0.000000500 0.000003097 -0.000009770 -0.000000269 0.000005389 -0.000002559 0.000009219 0.000002876 0.000004405 -0.000007700 0.000008351 0.000002368 -0.000001744 0.000000543 -0.000017558 0.000000035 -0.000002978 -0.000000044 0.000007904 0.000000917 -0.000001599 -0.000000540 0.000003503 0.000009830 0.000001404 -0.000002641 0.000006093 0.000000407 -0.000039288 222.99007 AuxInfo=1/0/N:1;2;3;4;5;7;8;13;17;6;9;10;11;12;14;15;16/rA:17nC0C0C0C0C0H0C0C0H0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;/rC:.3371,-2.0541,-1.7493;.1185,-2.0676,-.3586;.64,-3.151,.4012;-.5938,-1.0703,.3661;.4624,-3.2265,1.7646;1.1869,-3.9246,-.1258;-.783,-1.13,1.7441;-.2426,-2.2257,2.4318;.87,-4.0625,2.32;-.382,-2.2856,3.5049;.8931,-2.8629,-2.2033;-.0283,-1.2656,-2.3882;-1.534,-.0793,2.518;-1.5534,-.3328,3.5775;-1.0664,.9011,2.404;-2.5634,.009,2.1635;-1.4123,.5951,-.6965; Gaussian 16 GINC-AMD08 QSB14101 IC6H3(Me)(CH2) radical ES64L-G16RevC.01 UM062X GenECP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.99007 AuxInfo=1/0/N:1;2;3;4;5;7;8;13;17;6;9;10;11;12;14;15;16/rA:17nC0C0C0C0C0H0C0C0H0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;/rC:.3371,-2.0541,-1.7493;.1185,-2.0676,-.3586;.64,-3.151,.4012;-.5938,-1.0703,.3661;.4624,-3.2265,1.7646;1.1869,-3.9246,-.1258;-.783,-1.13,1.7441;-.2425,-2.2257,2.4318;.87,-4.0625,2.32;-.382,-2.2856,3.5049;.8931,-2.8629,-2.2033;-.0283,-1.2656,-2.3882;-1.534,-.0793,2.518;-1.5534,-.3328,3.5775;-1.0664,.9011,2.404;-2.5634,.009,2.1635;-1.4123,.5951,-.6965; IC6H3(Me)(CH2) radical 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 12 12 12 12 12 1 12 12 1 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 1 0 0 1 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "mXyI_rad_d.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 7 7 8 13 13 13 2 11 12 3 4 5 6 7 17 8 9 8 13 10 14 15 16 1.4079 1.0814 1.0786 1.4223 1.4238 1.377 1.084 1.3922 2.1384 1.3941 1.0833 1.402 1.5056 1.0838 1.0895 1.0922 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 11 1 1 3 2 2 5 2 2 7 3 3 8 4 4 8 5 5 7 7 7 7 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 13 13 13 13 13 13 11 12 12 3 4 4 5 6 6 7 17 17 8 9 9 8 13 13 7 10 10 14 15 16 15 16 16 119.1669 122.6481 118.185 118.5552 125.013 116.4318 121.553 117.9595 120.4876 122.8045 118.9525 118.243 119.9849 120.0888 119.9263 117.812 123.1379 119.0501 121.4138 119.9534 118.6328 110.264 111.0485 111.0802 108.5381 108.5249 107.2794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 17 17 3 3 9 9 4 4 13 13 4 4 4 8 8 8 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 3 4 3 4 5 6 5 6 7 17 7 17 8 9 8 9 8 13 8 13 7 10 7 10 5 10 5 10 14 15 16 14 15 16 -0.0055 179.9989 -179.9903 0.0141 -179.9881 0.0105 0.0079 -179.9935 179.9981 -0.0146 0.0024 179.9897 -0.0082 -179.9965 179.9933 0.005 -0.0119 179.9594 -179.9993 -0.028 -0.002 179.9995 179.9864 -0.0121 0.0117 -179.9898 -179.9608 0.0377 -179.8781 -59.532 59.7717 0.0929 120.439 -120.2573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00249 0.01070 0.01187 0.01521 0.01717 0.01863 0.02139 0.02278 0.02358 0.02468 0.02562 0.02785 0.05623 0.05756 0.10143 0.11018 0.11905 0.12073 0.12310 0.12455 0.12637 0.14434 0.15364 0.17260 0.18768 0.19006 0.20679 0.23668 0.24485 0.29705 0.32500 0.34085 0.34550 0.35220 0.36297 0.36403 0.36572 0.36940 0.37137 0.39795 0.43300 0.45550 0.47037 0.51096 0.53116 Angle between quadratic step and forces= 70.37 degrees. 1 2 0.00024488 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.66057 2.04352 2.03826 2.68782 2.69054 2.60218 2.04854 2.63088 4.04102 2.63449 2.04717 2.64943 2.84519 2.04803 2.05888 2.06405 2.06414 2.07985 2.14061 2.06272 2.06918 2.18189 2.03212 2.12150 2.05878 2.10290 2.14334 2.07611 2.06373 2.09413 2.09595 2.09311 2.05621 2.14916 2.07782 2.11907 2.09358 2.07053 1.92447 1.93816 1.93872 1.89435 1.89412 1.87238 -0.00010 3.14157 -3.14142 0.00025 -3.14139 0.00018 0.00014 -3.14148 3.14156 -0.00025 0.00004 3.14141 -0.00014 -3.14153 3.14148 0.00009 -0.00021 3.14088 -3.14158 -0.00049 -0.00003 3.14158 3.14135 -0.00021 0.00021 -3.14141 -3.14091 0.00066 -3.13947 -1.03903 1.04321 0.00162 2.10206 -2.09889 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00006 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00005 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 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 0.00005 -0.00000 0.00000 -0.00005 -0.00003 0.00001 -0.00000 0.00009 0.00007 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00009 0.00006 -0.00000 0.00002 -0.00002 -0.00007 -0.00007 0.00014 -0.00001 -0.00000 0.00002 0.00001 0.00010 -0.00011 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00001 -0.00008 0.00001 0.00004 0.00007 -0.00004 -0.00002 -0.00013 -0.00032 -0.00026 -0.00022 -0.00016 0.00033 0.00045 0.00023 0.00035 0.00006 -0.00002 0.00000 -0.00008 -0.00007 0.00011 -0.00019 -0.00001 0.00010 0.00013 0.00019 0.00021 -0.00010 -0.00012 -0.00027 -0.00030 0.00011 0.00003 0.00012 0.00029 0.00022 0.00031 0.00005 -0.00000 0.00000 -0.00005 -0.00003 0.00001 -0.00000 0.00009 0.00007 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00009 0.00006 -0.00000 0.00002 -0.00002 -0.00007 -0.00007 0.00014 -0.00001 -0.00000 0.00002 0.00001 0.00010 -0.00011 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00001 -0.00008 0.00001 0.00004 0.00007 -0.00004 -0.00002 -0.00013 -0.00032 -0.00026 -0.00022 -0.00016 0.00033 0.00045 0.00023 0.00035 0.00006 -0.00002 0.00000 -0.00008 -0.00007 0.00011 -0.00019 -0.00001 0.00010 0.00013 0.00019 0.00021 -0.00010 -0.00012 -0.00027 -0.00030 0.00011 0.00003 0.00012 0.00029 0.00022 0.00031 2.66062 2.04351 2.03826 2.68776 2.69051 2.60219 2.04854 2.63097 4.04109 2.63448 2.04717 2.64942 2.84521 2.04803 2.05889 2.06404 2.06411 2.07983 2.14059 2.06276 2.06921 2.18179 2.03218 2.12150 2.05880 2.10288 2.14328 2.07604 2.06387 2.09412 2.09594 2.09312 2.05622 2.14926 2.07771 2.11908 2.09359 2.07051 1.92444 1.93823 1.93870 1.89427 1.89413 1.87242 -0.00002 3.14154 -3.14144 0.00012 3.14148 -0.00008 -0.00008 3.14155 -3.14129 0.00020 0.00027 -3.14142 -0.00008 -3.14155 3.14148 0.00000 -0.00028 3.14099 3.14141 -0.00050 0.00007 -3.14147 3.14154 0.00000 0.00011 -3.14154 -3.14118 0.00036 -3.13936 -1.03900 1.04333 0.00191 2.10227 -2.09858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.000834 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.649344e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 7 7 8 13 13 13 2 11 12 3 4 5 6 7 17 8 9 8 13 10 14 15 16 1.4079 1.0814 1.0786 1.4223 1.4238 1.377 1.084 1.3922 2.1384 1.3941 1.0833 1.402 1.5056 1.0838 1.0895 1.0922 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 11 1 1 3 2 2 5 2 2 7 3 3 8 4 4 8 5 5 7 7 7 7 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 13 13 13 13 13 13 11 12 12 3 4 4 5 6 6 7 17 17 8 9 9 8 13 13 7 10 10 14 15 16 15 16 16 119.1669 122.6481 118.185 118.5552 125.013 116.4318 121.553 117.9595 120.4876 122.8045 118.9525 118.243 119.9849 120.0888 119.9263 117.812 123.1379 119.0501 121.4138 119.9534 118.6328 110.264 111.0485 111.0802 108.5381 108.5249 107.2794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 17 17 3 3 9 9 4 4 13 13 4 4 4 8 8 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 3 4 3 4 5 6 5 6 7 17 7 17 8 9 8 9 8 13 8 13 7 10 7 10 5 10 5 10 14 15 16 14 15 -0.0055 179.9989 -179.9903 0.0141 180.0119 0.0105 0.0079 180.0065 -180.0019 -0.0146 0.0024 -180.0103 -0.0082 -179.9965 179.9933 0.005 -0.0119 179.9594 180.0007 -0.028 -0.002 -180.0005 179.9864 -0.0121 0.0117 -179.9898 -179.9608 0.0377 -179.8781 -59.532 59.7717 0.0929 120.439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.407911 0.000000 2.433037 1.422331 0.000000 2.511893 1.423772 2.419299 0.000000 3.706446 2.443149 1.377014 2.778526 0.000000 2.618490 2.154986 1.084040 3.399956 2.141494 0.000000 3.783240 2.472477 2.813061 1.392202 2.438588 3.897061 0.000000 4.224589 2.818043 2.399698 2.392757 1.394112 3.386859 1.402019 0.000000 4.569127 3.423298 2.136701 3.861797 1.083318 2.470118 3.415235 2.150355 0.000000 5.308235 3.901812 3.380326 3.372450 2.151017 4.281341 2.143934 1.083770 2.475685 0.000000 1.081383 2.153043 2.632545 3.467890 4.007718 2.351435 4.625428 4.814527 4.679697 5.877282 0.000000 1.078601 2.187251 3.432484 2.818525 4.618566 3.696613 4.202834 4.919315 5.549440 5.991109 1.853262 0.000000 5.060764 3.867677 4.317781 2.548881 3.802364 5.401811 1.505610 2.506494 4.656665 2.677432 5.994195 5.267377 0.000000 5.908619 4.614888 4.779402 3.431835 3.965272 5.841639 2.142470 2.571812 4.622240 2.278345 6.767883 6.227752 1.089512 0.000000 5.287116 4.224844 4.831513 2.874553 4.447821 5.896183 2.154330 3.233704 5.328652 3.440275 6.263803 5.360730 1.092247 1.771084 0.000000 5.289547 4.226750 4.832556 2.876558 4.447795 5.897350 2.154763 3.233025 5.328234 3.438453 6.266082 5.363642 1.092298 1.770978 1.759225 0.000000 3.344737 3.089927 4.410296 2.138415 4.916907 5.244912 3.054284 4.371697 6.000136 5.197261 4.420782 2.870443 3.286779 4.375818 3.134750 3.138135 0.000000 1.8067851 0.7159583 0.5143962 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= 251 251 251 251 251 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -320.927787341639 -320.927787342 1 0.7792 3.116261242209e+02 -1.498149267201e+03 4.860245901863e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294836947 LenY= 4294773505 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. 0.7792 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5228 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=887556561. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.46D-14 1.85D-09 XBig12= 2.30D+02 6.62D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.46D-14 1.85D-09 XBig12= 2.38D+01 9.90D-01. 51 vectors produced by pass 2 Test12= 2.46D-14 1.85D-09 XBig12= 7.00D-01 1.57D-01. 51 vectors produced by pass 3 Test12= 2.46D-14 1.85D-09 XBig12= 9.62D-03 1.79D-02. 51 vectors produced by pass 4 Test12= 2.46D-14 1.85D-09 XBig12= 1.01D-04 1.11D-03. 51 vectors produced by pass 5 Test12= 2.46D-14 1.85D-09 XBig12= 8.28D-07 1.28D-04. 50 vectors produced by pass 6 Test12= 2.46D-14 1.85D-09 XBig12= 5.79D-09 7.52D-06. 24 vectors produced by pass 7 Test12= 2.46D-14 1.85D-09 XBig12= 3.74D-11 4.54D-07. 3 vectors produced by pass 8 Test12= 2.46D-14 1.85D-09 XBig12= 2.57D-13 3.09D-08. 1 vectors produced by pass 9 Test12= 2.46D-14 1.85D-09 XBig12= 1.99D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 384 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.912 -37.062 153.932 -4.924 -17.164 179.814 114.193 -34.152 155.722 -3.717 -18.811 184.700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C H C C H H H H C H H H I 13 13 13 13 13 1 13 13 1 1 1 1 13 1 1 1 127 0.11283 -0.04940 0.02958 0.03684 -0.02234 -0.00327 -0.02296 0.03019 0.00113 -0.00363 -0.01213 -0.01225 0.00222 -0.00012 -0.00153 -0.00154 0.00000 126.84769 -55.53791 33.25749 41.41907 -25.11060 -14.61797 -25.81385 33.93932 5.06935 -16.21015 -54.20688 -54.74538 2.50089 -0.55280 -6.84112 -6.86307 0.00007 45.26241 -19.81731 11.86710 14.77935 -8.96009 -5.21606 -9.21103 12.11039 1.80887 -5.78419 -19.34236 -19.53451 0.89238 -0.19725 -2.44108 -2.44891 0.00003 42.31184 -18.52545 11.09350 13.81591 -8.37599 -4.87603 -8.61058 11.32094 1.69095 -5.40713 -18.08147 -18.26109 0.83421 -0.18439 -2.28195 -2.28927 0.00002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.479239 -0.085829 0.123159 0.133050 -0.050625 -0.000499 -0.051682 0.137074 -0.002398 -0.005479 0.011070 -0.005008 -0.001947 -0.000520 -0.001173 -0.000084 -0.000134 -0.089374 0.005858 -0.025507 -0.025353 0.006394 0.005886 0.007014 -0.031626 -0.001784 -0.013263 0.021793 0.018897 0.000658 0.000514 0.000515 -0.000246 0.002961 -0.389865 0.079971 -0.097651 -0.107698 0.044232 -0.005386 0.044668 -0.105448 0.004183 0.018742 -0.032863 -0.013889 0.001289 0.000006 0.000658 0.000330 -0.002827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.525029 -0.085983 0.137670 0.147479 -0.053480 -0.007972 -0.053507 0.155864 -0.001314 0.007086 -0.022269 -0.006512 -0.002890 -0.001559 -0.001035 -0.001348 -0.002955 0.145311 -0.028952 0.037830 0.042578 -0.017011 -0.003659 -0.014655 0.041440 -0.002231 -0.002633 -0.018158 0.028188 -0.001467 -0.001257 -0.000633 -0.001551 -0.000065 0.086104 -0.012088 0.021138 0.020422 -0.006918 0.006018 -0.011119 0.024193 0.001627 -0.001182 0.038064 -0.044704 0.001043 0.001661 0.001639 0.000930 0.000361 -0.1366 -0.0417 0.9898 -0.5074 0.8611 -0.0337 0.8508 0.5068 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