Gaussian 16 GINC-NODE036 QSB14101 m-xylyl 2-radicalattack benzene - irc re ES64L-G16RevC.01 24-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) temperature=403.15 opt freq=noraman 168.14979999999997 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0785,-1.8267,1.2319;-1.1432,-2.492,2.0638;.1638,-2.6999,1.5662;.5763,-2.1391,.3878;-.2723,-1.172,-.418;-1.7096,-1.2786,.0362;-3.1184,-1.7788,1.5377;-1.4448,-2.8965,3.0211;.8507,-3.3275,2.1247;-2.4633,-.8173,-.594;1.5748,-2.3489,.019;.2365,.4034,-.5049;.2261,1.0856,-1.7521;.6785,2.4121,-1.8645;1.1447,3.1173,-.7642;1.1284,2.4814,.4676;.6772,1.1559,.6131;.6541,2.8855,-2.8402;1.4954,4.1382,-.8623;1.4616,3.0099,1.3545;-.2151,-1.4928,-1.4633;-.2747,.4234,-3.013;-1.2666,-.0123,-2.8715;-.3399,1.1465,-3.8259;.3936,-.3804,-3.3352;.6784,.5786,2.004;-.2592,.0628,2.218;1.4817,-.151,2.1291;.816,1.3672,2.7444; g16 Output=mXy_rad_PhHatt_d_ircr.log nprocshared=8 mem=32GB chk=mXy_rad_PhHatt_d_ircr #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/18=20,19=15,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=12,74=-55,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 m-xylyl 2-radical attack benzene - irc re 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 22 26 26 26 2 6 7 3 8 4 9 5 11 6 12 21 10 13 17 14 22 15 18 16 19 17 20 26 23 24 25 27 28 29 1.4176 1.366 1.0849 1.4138 1.0822 1.3687 1.0851 1.5182 1.085 1.5111 1.6578 1.0949 1.0854 1.4216 1.418 1.406 1.5098 1.3876 1.0848 1.3864 1.0839 1.4077 1.0849 1.5059 1.0926 1.0899 1.0938 1.0912 1.0924 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 12 1 1 5 5 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 13 23 23 24 17 17 17 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 9 9 5 11 11 6 12 21 12 21 21 5 10 10 13 17 17 14 22 22 15 18 18 16 19 19 17 20 20 16 26 26 23 24 25 24 25 25 27 28 29 28 29 29 121.5811 119.1951 119.1957 118.197 120.7069 120.9278 121.42 119.2796 119.2963 123.3346 119.394 117.2093 109.0989 117.4893 106.9094 112.0103 108.422 102.2583 123.2485 119.423 117.1236 119.9881 123.9462 116.0577 121.3726 121.6422 116.9848 121.6131 118.4514 119.9351 117.8691 121.0396 121.0841 121.8389 119.9503 118.2088 121.1889 121.6665 117.1441 111.5857 110.595 111.4492 107.8669 107.4441 107.7231 111.2041 111.2486 110.4828 107.0805 108.4877 108.2035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 3 11 11 11 4 4 12 12 21 21 4 4 6 6 21 21 5 5 17 17 5 5 13 13 12 12 22 22 12 12 12 14 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 12 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 22 22 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 9 4 9 5 11 5 11 6 12 21 6 12 21 1 10 1 10 1 10 13 17 13 17 13 17 14 22 14 22 16 26 16 26 15 18 15 18 23 24 25 23 24 25 16 19 16 19 17 20 17 20 12 26 12 26 27 28 29 27 28 29 -6.4161 178.2559 171.6399 -3.6881 -8.1549 177.2015 173.7892 -0.8545 7.8882 -171.3581 -176.7945 3.9592 5.1085 -177.8395 -175.6453 1.4067 -17.2028 111.6448 -134.2547 165.6852 -65.4672 48.6334 18.695 -166.5466 -113.1288 61.6296 134.7836 -50.458 135.1499 -45.9218 -97.3924 81.5358 18.4972 -162.5745 -178.599 1.6398 2.3907 -177.3706 178.423 -1.8416 -2.6103 177.1251 -0.5114 179.7055 179.2605 -0.5227 51.6306 171.7064 -68.4896 -128.1406 -8.0648 111.7392 -1.2387 179.728 178.5413 -0.492 1.0126 -178.4576 -179.9546 0.5752 0.9745 -178.7724 -179.5464 0.7067 -45.8088 73.4582 -166.3397 133.9368 -106.7962 13.4059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00340 0.00623 0.00657 0.01272 0.01304 0.01460 0.01544 0.01710 0.01844 0.01893 0.01981 0.02103 0.02129 0.02145 0.02195 0.02215 0.02259 0.02307 0.02982 0.04916 0.06322 0.06594 0.07068 0.07132 0.07216 0.07244 0.15556 0.15702 0.15957 0.15973 0.15996 0.15998 0.15999 0.16000 0.16000 0.16001 0.16006 0.16021 0.16033 0.16094 0.18627 0.20510 0.21676 0.21947 0.22135 0.22549 0.23469 0.24708 0.25465 0.29726 0.30047 0.30634 0.31380 0.31868 0.34257 0.34358 0.34508 0.34578 0.34769 0.34823 0.34963 0.35357 0.35379 0.35402 0.35406 0.35411 0.35428 0.35534 0.35728 0.38422 0.41086 0.41976 0.42338 0.45153 0.46168 0.46496 0.47982 0.48505 0.51512 0.60358 -2.41681376e-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 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 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 2.68049 2.56975 2.04976 2.67687 2.04458 2.57054 2.04977 2.84228 2.05048 2.84625 2.89895 2.07891 2.05048 2.66031 2.65931 2.63723 2.85715 2.62284 2.04965 2.62142 2.04811 2.63944 2.05014 2.85427 2.06556 2.05984 2.06603 2.06064 2.06503 2.06141 2.11838 2.07950 2.08525 2.08601 2.09797 2.09914 2.11888 2.07924 2.08490 2.13827 2.10435 2.04022 1.96453 1.98724 1.84312 1.95352 1.85717 1.84539 2.13768 2.10558 2.03979 2.08599 2.10525 2.09162 2.08435 2.13180 2.06701 2.11083 2.07964 2.09271 2.08455 2.09908 2.09951 2.11603 2.09204 2.07511 2.07881 2.14211 2.06225 1.95048 1.92177 1.95077 1.88128 1.87671 1.87986 1.95798 1.93829 1.91710 1.87118 1.89267 1.88426 0.01224 3.14135 -3.11699 0.01212 0.02802 -3.13174 -3.12597 -0.00255 -0.00317 3.11922 -3.13226 -0.00988 -0.04607 3.12451 3.11479 0.00219 0.07827 2.32539 -1.94100 -3.09132 -0.84419 1.17260 -0.06924 3.08988 -2.33380 0.82532 1.94156 -1.18251 2.19353 -0.97553 -1.83696 1.27717 0.17807 -2.99099 3.13287 -0.00136 0.01852 -3.11571 -3.13144 0.01531 -0.01740 3.12935 -0.00596 3.14066 3.12854 -0.00803 0.99478 3.08503 -1.10951 -2.13952 -0.04927 2.03938 -0.00765 -3.13942 3.12888 -0.00289 0.00878 -3.12695 3.14055 0.00482 0.00375 3.14043 3.13954 -0.00698 -0.72256 1.37113 -2.82894 2.42414 -1.76535 0.31776 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 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 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00005 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00002 -0.00005 0.00007 0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00013 -0.00013 -0.00007 -0.00007 -0.00003 0.00005 -0.00009 -0.00001 0.00013 0.00014 0.00013 0.00014 0.00002 -0.00006 0.00002 -0.00006 -0.00017 -0.00029 -0.00026 -0.00009 -0.00021 -0.00018 0.00017 0.00010 0.00029 0.00022 0.00024 0.00016 0.00016 0.00009 0.00007 -0.00001 0.00014 0.00007 -0.00004 -0.00000 0.00004 0.00008 0.00002 0.00003 -0.00006 -0.00005 0.00001 0.00004 -0.00002 0.00000 -0.00029 -0.00028 -0.00030 -0.00025 -0.00024 -0.00026 -0.00004 -0.00003 -0.00007 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00005 0.00004 0.00013 0.00015 0.00016 0.00014 0.00016 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00008 0.00006 0.00006 0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00007 -0.00012 -0.00005 -0.00011 -0.00001 -0.00004 0.00005 0.00002 0.00007 0.00014 0.00010 0.00010 0.00017 0.00013 -0.00006 -0.00008 -0.00013 -0.00015 -0.00012 -0.00014 -0.00030 0.00001 -0.00023 0.00008 -0.00023 0.00007 0.00039 0.00025 0.00008 -0.00006 -0.00037 -0.00030 -0.00006 0.00001 -0.00007 -0.00009 0.00007 0.00004 -0.00017 -0.00017 -0.00015 -0.00031 -0.00031 -0.00029 0.00003 0.00003 0.00005 0.00005 -0.00000 0.00004 -0.00000 0.00005 0.00002 -0.00005 -0.00003 -0.00010 0.00005 0.00004 0.00003 0.00012 0.00011 0.00010 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00003 -0.00001 0.00003 -0.00000 -0.00003 0.00000 0.00004 -0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00007 -0.00002 -0.00003 -0.00004 0.00006 -0.00008 0.00002 0.00007 0.00002 0.00008 0.00003 0.00002 -0.00010 0.00007 -0.00005 -0.00010 -0.00014 -0.00016 0.00001 -0.00003 -0.00005 0.00012 0.00001 0.00017 0.00006 0.00012 0.00002 -0.00014 0.00009 -0.00016 0.00007 -0.00009 0.00014 0.00035 0.00025 0.00012 0.00002 -0.00035 -0.00027 -0.00012 -0.00004 -0.00006 -0.00005 0.00004 0.00005 -0.00046 -0.00045 -0.00045 -0.00057 -0.00055 -0.00055 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00001 0.00004 0.00005 -0.00003 0.00002 -0.00006 0.00018 0.00019 0.00018 0.00026 0.00027 0.00027 2.68050 2.56974 2.04976 2.67687 2.04458 2.57053 2.04976 2.84229 2.05048 2.84624 2.89896 2.07890 2.05048 2.66035 2.65927 2.63720 2.85714 2.62287 2.04965 2.62139 2.04811 2.63948 2.05014 2.85428 2.06555 2.05984 2.06605 2.06065 2.06503 2.06141 2.11838 2.07948 2.08526 2.08602 2.09796 2.09914 2.11887 2.07924 2.08492 2.13827 2.10436 2.04021 1.96454 1.98721 1.84308 1.95350 1.85722 1.84540 2.13767 2.10560 2.03978 2.08598 2.10523 2.09165 2.08434 2.13178 2.06703 2.11082 2.07967 2.09268 2.08456 2.09907 2.09951 2.11603 2.09204 2.07511 2.07879 2.14215 2.06223 1.95051 1.92177 1.95074 1.88128 1.87670 1.87988 1.95799 1.93828 1.91708 1.87119 1.89268 1.88427 0.01219 3.14128 -3.11700 0.01209 0.02798 -3.13168 -3.12605 -0.00252 -0.00310 3.11924 -3.13218 -0.00984 -0.04605 3.12442 3.11486 0.00214 0.07816 2.32525 -1.94116 -3.09131 -0.84423 1.17255 -0.06912 3.08989 -2.33363 0.82539 1.94168 -1.18249 2.19339 -0.97543 -1.83712 1.27724 0.17798 -2.99084 3.13322 -0.00111 0.01864 -3.11569 -3.13179 0.01504 -0.01752 3.12931 -0.00602 3.14060 3.12858 -0.00799 0.99431 3.08458 -1.10995 -2.14008 -0.04982 2.03883 -0.00767 -3.13943 3.12886 -0.00290 0.00879 -3.12690 3.14056 0.00486 0.00381 3.14040 3.13956 -0.00703 -0.72238 1.37132 -2.82876 2.42440 -1.76508 0.31802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001028 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.205383e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 22 26 26 26 2 6 7 3 8 4 9 5 11 6 12 21 10 13 17 14 22 15 18 16 19 17 20 26 23 24 25 27 28 29 1.4185 1.3599 1.0847 1.4165 1.0819 1.3603 1.0847 1.5041 1.0851 1.5062 1.5341 1.1001 1.0851 1.4078 1.4072 1.3956 1.5119 1.3879 1.0846 1.3872 1.0838 1.3967 1.0849 1.5104 1.093 1.09 1.0933 1.0904 1.0928 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 12 1 1 5 5 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 13 23 23 24 17 17 17 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 9 9 5 11 11 6 12 21 12 21 21 5 10 10 13 17 17 14 22 22 15 18 18 16 19 19 17 20 20 16 26 26 23 24 25 24 25 25 27 28 29 28 29 29 121.3741 119.1463 119.4759 119.5193 120.2051 120.2718 121.4031 119.1318 119.456 122.5139 120.5702 116.8963 112.5592 113.8607 105.6027 111.9285 106.4077 105.7329 122.4802 120.6408 116.8714 119.5183 120.6218 119.8412 119.4247 122.1432 118.4309 120.9415 119.1546 119.9033 119.4361 120.2686 120.2929 121.2394 119.865 118.8948 119.1073 122.7339 118.1582 111.7545 110.1091 111.771 107.7895 107.5277 107.7081 112.1843 111.0558 109.842 107.2109 108.4421 107.9604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 3 11 11 11 4 4 12 12 21 21 4 4 6 6 21 21 5 5 17 17 5 5 13 13 12 12 22 22 12 12 12 14 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 12 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 22 22 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 26 26 26 26 26 3 8 3 8 5 10 5 10 4 9 4 9 5 11 5 11 6 12 21 6 12 21 1 10 1 10 1 10 13 17 13 17 13 17 14 22 14 22 16 26 16 26 15 18 15 18 23 24 25 23 24 25 16 19 16 19 17 20 17 20 12 26 12 26 27 28 29 27 28 0.7016 179.986 -178.5903 0.6942 1.6055 -179.4355 -179.1049 -0.146 -0.1814 178.7181 -179.4654 -0.5659 -2.6397 179.0213 178.4643 0.1254 4.4843 133.2351 -111.2112 -177.1193 -48.3686 67.1852 -3.9672 177.0369 -133.7167 47.2874 111.2432 -67.7527 125.6798 -55.8936 -105.2499 73.1767 10.2025 -171.3709 179.5001 -0.0777 1.0611 -178.5168 -179.4184 0.877 -0.9969 179.2985 -0.3416 179.9463 179.2519 -0.4601 56.9965 176.7591 -63.57 -122.5853 -2.8228 116.8481 -0.4385 -179.8758 179.2714 -0.1659 0.503 -179.1608 179.9401 0.2763 0.2151 179.9333 179.8821 -0.3997 -41.3998 78.5599 -162.0866 138.8929 -101.1473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 7 8 9 10 11 18 19 20 21 23 24 25 27 28 29 1 2 3 4 5 6 12 13 14 15 16 17 22 26 6-311++G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 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 29 29 29 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 0 168.14979999999997 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3.04909 3.09119 3.10502 3.12894 3.16178 3.17278 3.18692 3.26946 3.30207 3.33928 3.35554 3.39891 3.45648 3.47665 3.48577 3.54354 3.59961 3.60945 3.61396 3.64412 3.71879 3.81094 3.84619 3.86069 3.90402 3.93513 4.03693 4.04490 4.08939 4.10270 4.16705 4.17736 4.21704 4.31335 4.36400 4.38834 4.70393 4.86758 23.66660 23.78683 23.90655 23.95012 23.99459 24.01238 24.05229 24.08381 24.11041 24.13764 24.16080 24.21684 24.26043 24.27932 -0.0734 -0.2765 -0.2691 0.3928 -84.5090 -83.8230 -77.1272 0.4239 0.7495 -2.6877 -2.6893 -2.0033 4.6926 0.4239 0.7495 -2.6877 -14.7660 29.9231 -5.7139 21.2478 -7.4459 7.4833 -2.9045 -1.6074 6.0665 4.2741 -627.3912 -1931.6921 -1318.4045 -315.2298 51.2210 -288.3871 308.4293 49.4873 302.7461 -430.0042 -330.6537 -490.0486 111.6208 14.2735 -86.6729 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0651,-1.8402,1.289;-1.1253,-2.7329,1.8652;.2081,-2.7467,1.3872;.6092,-1.9229,.3818;-.3362,-.9913,-.3258;-1.7174,-1.0039,.2747;-3.0785,-1.8184,1.6752;-1.4224,-3.39,2.6717;.9267,-3.4169,1.8464;-2.4436,-.3193,-.1512;1.6379,-1.9336,.0368;.2045,.435,-.4892;.2506,1.0168,-1.7703;.733,2.3183,-1.9153;1.1605,3.0477,-.8145;1.098,2.4763,.448;.6224,1.176,.6319;.7675,2.7619,-2.9044;1.5313,4.0584,-.9394;1.4174,3.0451,1.3148;-.4371,-1.3907,-1.3459;-.2161,.2803,-3.0055;-1.255,-.0467,-2.9138;-.1474,.9304,-3.8777;.3921,-.6065,-3.2029;.586,.6223,2.0367;-.3236,.0533,2.2315;1.4309,-.0469,2.2169;.6436,1.4386,2.758; 0.000000 1.418455 0.000000 2.449209 1.416539 0.000000 2.825165 2.421762 1.360269 0.000000 2.513465 2.907974 2.512363 1.504071 0.000000 1.359852 2.422738 2.825324 2.503787 1.506170 0.000000 1.084686 2.165008 3.427258 3.909282 3.494036 2.115968 0.000000 2.174121 1.081943 2.173101 3.394631 3.989859 3.395055 2.491119 0.000000 3.427491 2.163132 1.084690 2.116134 3.492428 3.909529 4.315822 2.490049 0.000000 2.128519 3.410123 3.910257 3.489255 2.218850 1.085069 2.446613 4.294282 4.994459 0.000000 3.910079 3.408384 2.128157 1.085067 2.217245 3.489803 4.994147 4.292948 2.445552 4.393122 0.000000 3.672829 4.164974 3.693793 2.546029 1.534060 2.519452 4.532119 5.221967 4.562237 2.774109 2.818081 0.000000 4.783770 5.400923 4.912772 3.660855 2.542295 3.484002 5.567088 6.476920 5.761542 3.415493 3.727557 1.407777 0.000000 5.948967 6.577208 6.069258 4.824900 3.823985 4.673063 6.673163 7.633555 6.861504 4.490002 4.765258 2.420704 1.395564 0.000000 6.222612 6.769109 6.271342 5.142211 4.334990 5.087633 6.917083 7.763328 6.994747 4.976579 5.076029 2.801043 2.421947 1.387947 0.000000 5.417089 5.838436 5.380897 4.426834 3.831415 4.479772 6.114998 6.760999 6.059305 4.551658 4.461849 2.417327 2.787271 2.396485 1.387194 0.000000 4.092923 4.455884 4.016174 3.109021 2.555960 3.217794 4.873532 5.402832 4.760508 3.499952 3.324873 1.407247 2.435930 2.793727 2.425868 1.396732 0.000000 6.840184 7.518290 7.005404 5.724674 4.685494 5.519308 7.532822 8.586926 7.795748 5.233113 5.608566 3.400713 2.144491 1.084629 2.145651 3.380749 3.878332 0.000000 7.259049 7.813141 7.312573 6.194555 5.418795 6.136374 7.913457 8.788840 8.000438 5.965384 6.071961 3.884854 3.403203 2.148840 1.083812 2.148419 3.406378 2.474979 0.000000 5.999611 6.336716 5.917190 5.119140 4.696728 5.225302 6.633011 7.163575 6.502412 5.326970 5.144880 3.396794 3.872118 3.380846 2.144781 1.084886 2.142947 4.278388 2.474129 0.000000 3.129689 3.547653 3.118408 2.088676 1.100114 2.101162 4.035646 4.594464 4.019471 2.569239 2.551830 2.116319 2.539520 3.930650 4.746992 4.530801 3.409058 4.596122 5.807973 5.494995 0.000000 5.134019 5.799090 5.351475 4.124172 2.968523 3.829171 5.874212 6.867116 6.206165 3.669901 4.194508 2.555904 1.511939 2.498539 3.788616 4.298327 3.838675 2.671315 4.647136 5.383071 2.365484 0.000000 4.640712 5.483669 5.284759 4.225616 2.904159 3.360976 5.246163 6.511789 6.227161 3.019724 4.542548 2.870714 2.169270 3.246965 4.451635 4.817041 4.194191 3.461096 5.339836 5.880700 2.221172 1.093047 0.000000 6.168414 6.881650 6.431696 5.182385 4.042872 4.842425 6.854353 7.949037 7.267640 4.552094 5.168443 3.442626 2.146468 2.559836 3.946761 4.759502 4.581415 2.266907 4.608284 5.820954 3.447000 1.090019 1.763778 0.000000 5.266577 5.701685 5.067837 3.824886 2.992661 4.086708 6.108098 6.749176 5.803414 4.175661 3.715975 2.912763 2.169665 3.213803 4.432593 4.830208 4.235019 3.402379 5.308715 5.898749 2.179688 1.093298 1.763478 1.763067 0.000000 3.694780 3.770333 3.451800 3.036034 3.005861 3.324886 4.417705 4.531634 4.058031 3.853841 3.411546 2.561326 3.841978 4.302979 3.787044 2.494657 1.510412 5.387492 4.642996 2.661270 4.066975 5.116971 5.323886 5.967654 5.385187 0.000000 2.739840 2.922324 2.972494 2.863079 2.762462 2.624832 3.376724 3.641111 3.708656 3.211054 3.551350 2.797623 4.156008 4.841734 4.521842 3.327568 2.171222 5.908032 5.434721 3.580835 3.859493 5.243018 5.229883 6.174422 5.520889 1.090446 0.000000 4.037183 3.724566 3.077771 2.750008 3.237223 3.820974 4.875030 4.418645 3.427598 4.549058 2.890596 3.009843 4.292098 4.812067 4.340424 3.099449 2.159047 5.878571 5.179403 3.220962 4.241277 5.485706 5.791203 6.371093 5.546745 1.092768 1.757379 0.000000 4.499522 4.618182 4.425564 4.116742 4.046465 4.207975 5.063044 5.252746 4.948453 4.591814 4.445818 3.426937 4.564795 4.756152 3.952085 2.572797 2.142384 5.816285 4.617583 2.293991 5.100417 5.941215 6.162773 6.701994 6.306933 1.090852 1.769641 1.766142 0.000000 1.3140936 0.5234115 0.4349439 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 427 427 427 427 427 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 427 427 427 427 427 MxSgAt= 29 MxSgA2= 29. 1 0.7833 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 C C C C C C H H H H H C C C C C C H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1 -0.04191 0.07349 -0.04342 0.05291 -0.03468 0.05050 0.00213 -0.00863 0.00234 -0.00605 -0.00647 0.09503 -0.00111 0.00336 -0.00055 0.00260 -0.00248 0.00016 0.00007 0.00021 0.02205 0.00049 0.00007 0.00019 0.00016 0.00141 -0.00019 0.00003 0.00022 -47.11094 82.61194 -48.81153 59.48637 -38.98630 56.76962 9.54078 -38.58223 10.47091 -27.06172 -28.90594 106.83200 -1.24489 3.77388 -0.61831 2.92687 -2.79232 0.70185 0.31931 0.94270 98.55711 0.54789 0.30054 0.86967 0.69593 1.58373 -0.84251 0.14017 0.97705 -16.81035 29.47800 -17.41717 21.22622 -13.91128 20.25681 3.40439 -13.76710 3.73628 -9.65629 -10.31436 38.12031 -0.44421 1.34662 -0.22063 1.04438 -0.99637 0.25044 0.11394 0.33638 35.16763 0.19550 0.10724 0.31032 0.24832 0.56511 -0.30063 0.05002 0.34864 -15.71452 27.55638 -16.28177 19.84252 -13.00443 18.93631 3.18246 -12.86965 3.49272 -9.02682 -9.64198 35.63532 -0.41525 1.25883 -0.20625 0.97630 -0.93142 0.23411 0.10651 0.31445 32.87511 0.18276 0.10025 0.29009 0.23214 0.52828 -0.28103 0.04676 0.32591 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 0.055198 -0.225755 0.051024 -0.120345 -0.001789 -0.180202 -0.001556 -0.030719 0.003645 0.002289 0.027688 -0.024077 -0.008753 -0.001386 -0.003928 0.000206 -0.008260 -0.000866 -0.000452 -0.000632 -0.001519 -0.003113 -0.001681 -0.001145 -0.001513 0.000757 -0.004490 -0.000225 -0.001160 -0.087141 0.344360 -0.073829 0.147655 -0.005702 0.246422 -0.002763 -0.001465 -0.005277 0.001462 -0.011556 0.081546 0.003145 0.004347 0.003019 0.003220 0.004387 0.000625 0.000701 0.001230 -0.005156 0.001064 -0.001158 -0.000158 -0.001217 0.001606 0.005015 0.000189 0.001264 0.031943 -0.118605 0.022805 -0.027310 0.007491 -0.066220 0.004318 0.032184 0.001632 -0.003751 -0.016133 -0.057469 0.005608 -0.002961 0.000909 -0.003427 0.003873 0.000241 -0.000249 -0.000598 0.006674 0.002049 0.002838 0.001303 0.002730 -0.002362 -0.000525 0.000036 -0.000103 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 -0.033555 0.201531 -0.054078 0.165986 -0.003362 0.064494 -0.002631 0.016889 -0.000151 -0.014587 -0.003646 0.051552 0.002519 0.000698 0.002810 0.002508 0.005719 0.000350 0.000452 0.001028 -0.001673 0.000556 -0.000394 0.000072 0.000094 0.000595 0.003566 0.002573 0.001463 -0.015020 0.094898 -0.045089 0.121058 0.000387 0.043595 0.002606 -0.015602 -0.006669 0.024649 -0.013271 -0.010222 0.000916 -0.000874 0.000827 -0.000452 0.002918 -0.000283 -0.000031 0.000302 -0.001667 0.000052 0.000887 -0.000031 -0.001192 0.001524 0.000099 0.002227 0.000906 -0.090931 0.308816 -0.090201 0.262254 0.004092 0.242863 -0.005997 -0.012337 -0.002039 -0.004895 0.013581 -0.019047 -0.008125 -0.001553 -0.000908 -0.000014 0.005205 -0.001272 -0.000263 0.000700 -0.001367 -0.000699 -0.002572 -0.001432 -0.001615 0.001760 0.002165 0.003762 0.001967 0.1819 0.8661 0.4656 0.974 -0.0936 -0.2064 0.1352 -0.491 0.8606 -0.1431 0.0616 0.0815 -19.199 8.267 10.932 -6.851 2.95 3.901 -6.404 2.757 3.647 1 C 13 0.9228 -0.3599 0.1373 -0.2726 -0.3585 0.8929 0.2721 0.8614 0.4289 -0.2902 -0.2716 0.5618 -38.946 -36.441 75.387 -13.897 -13.003 26.9 -12.991 -12.156 25.146 2 C 13 0.3252 0.8033 0.499 0.6965 -0.5604 0.4482 -0.6397 -0.2018 0.7417 -0.1518 0.0655 0.0862 -20.365 8.792 11.573 -7.267 3.137 4.129 -6.793 2.933 3.86 3 C 13 -0.0596 -0.5655 0.8226 0.9318 -0.3271 -0.1573 0.358 0.7571 0.5464 -0.2164 -0.1991 0.4154 -29.033 -26.711 55.744 -10.36 -9.531 19.891 -9.684 -8.91 18.594 4 C 13 0.4449 0.8651 -0.2317 0.8938 -0.4127 0.1755 -0.0562 0.2852 0.9568 -0.0085 -2.0E-4 0.0087 -1.144 -0.022 1.166 -0.408 -0.008 0.416 -0.382 -0.007 0.389 5 C 13 -0.506 -0.3527 0.7871 0.8519 -0.347 0.3922 0.1348 0.869 0.4761 -0.2031 -0.1864 0.3895 -27.249 -25.013 52.263 -9.723 -8.925 18.649 -9.089 -8.344 17.433 6 C 13 0.2416 0.8712 0.4274 0.9151 -0.0579 -0.3991 0.323 -0.4875 0.8112 -0.0064 -0.0025 0.009 -3.433 -1.348 4.78 -1.225 -0.481 1.706 -1.145 -0.449 1.595 7 H 1 0.9217 -0.3627 0.1378 0.2737 0.8596 0.4316 -0.275 -0.3601 0.8915 -0.0397 -0.0023 0.042 -21.18 -1.217 22.398 -7.558 -0.434 7.992 -7.065 -0.406 7.471 8 H 1 0.3208 0.8227 0.4694 0.58 -0.5624 0.5893 0.7488 0.0832 -0.6576 -0.0065 -0.003 0.0095 -3.468 -1.593 5.061 -1.237 -0.568 1.806 -1.157 -0.531 1.688 9 H 1 0.6915 0.2368 -0.6824 0.1672 0.8666 0.4701 0.7027 -0.4392 0.5597 -0.027 -0.004 0.031 -14.422 -2.138 16.561 -5.146 -0.763 5.909 -4.811 -0.713 5.524 10 H 1 0.1478 -0.5929 0.7916 0.3143 0.7871 0.5308 0.9377 -0.1704 -0.3026 -0.0288 -0.0039 0.0326 -15.356 -2.055 17.412 -5.48 -0.733 6.213 -5.122 -0.686 5.808 11 H 1 0.1821 0.0654 0.9811 0.9087 -0.3924 -0.1425 0.3757 0.9175 -0.1309 -0.0606 -0.0447 0.1054 -8.137 -6.003 14.14 -2.903 -2.142 5.046 -2.714 -2.003 4.717 12 C 13 0.922 -0.3175 -0.2217 0.3846 0.6842 0.6196 -0.045 -0.6565 0.753 -0.0098 -0.0028 0.0126 -1.321 -0.375 1.696 -0.471 -0.134 0.605 -0.44 -0.125 0.566 13 C 13 0.3296 0.1544 0.9314 0.9338 -0.1987 -0.2975 0.1391 0.9678 -0.2097 -0.0035 -0.0013 0.0048 -0.473 -0.169 0.642 -0.169 -0.06 0.229 -0.158 -0.056 0.214 14 C 13 0.9239 -0.3389 -0.1778 0.2286 0.1161 0.9666 0.3069 0.9336 -0.1847 -0.0051 0.001 0.0041 -0.687 0.134 0.553 -0.245 0.048 0.197 -0.229 0.045 0.185 15 C 13 0.1591 -0.0574 0.9856 0.8549 -0.4914 -0.1666 0.4938 0.8691 -0.0291 -0.0035 -0.0011 0.0046 -0.47 -0.154 0.623 -0.168 -0.055 0.222 -0.157 -0.051 0.208 16 C 13 0.9393 -0.3362 -0.0688 -0.1601 -0.6067 0.7786 0.3036 0.7203 0.6237 -0.0105 -8.0E-4 0.0113 -1.412 -0.105 1.517 -0.504 -0.037 0.541 -0.471 -0.035 0.506 17 C 13 0.9754 -0.2204 -0.0034 0.1441 0.6261 0.7663 0.1667 0.748 -0.6425 -9.0E-4 -9.0E-4 0.0018 -0.504 -0.454 0.958 -0.18 -0.162 0.342 -0.168 -0.152 0.32 18 H 1 0.921 -0.3498 -0.1715 0.2348 0.1471 0.9608 0.3109 0.9252 -0.2177 -6.0E-4 -3.0E-4 9.0E-4 -0.329 -0.158 0.488 -0.118 -0.057 0.174 -0.11 -0.053 0.163 19 H 1 0.9109 -0.4117 0.0261 -0.1423 -0.2542 0.9566 0.3872 0.8751 0.2902 -0.0011 -8.0E-4 0.0019 -0.581 -0.442 1.023 -0.207 -0.158 0.365 -0.194 -0.147 0.341 20 H 1 0.3871 0.9101 0.148 0.9056 -0.4054 0.1245 -0.1733 -0.0859 0.9811 -0.0061 -0.001 0.0071 -3.249 -0.533 3.782 -1.159 -0.19 1.35 -1.084 -0.178 1.262 21 H 1 0.9906 -0.134 -0.0278 0.1312 0.8722 0.4712 -0.0389 -0.4704 0.8816 -0.0032 8.0E-4 0.0024 -0.428 0.103 0.325 -0.153 0.037 0.116 -0.143 0.034 0.108 22 C 13 -0.0601 0.8926 0.4468 0.9851 0.1254 -0.1179 0.1612 -0.4331 0.8868 -0.0024 -0.0018 0.0043 -1.291 -0.98 2.271 -0.461 -0.35 0.81 -0.431 -0.327 0.757 23 H 1 0.9414 -0.2967 -0.1604 0.3367 0.7994 0.4976 -0.0194 -0.5224 0.8525 -0.0012 -0.001 0.0022 -0.62 -0.544 1.164 -0.221 -0.194 0.415 -0.207 -0.181 0.388 24 H 1 0.6804 0.6275 0.3786 -0.6984 0.7117 0.0753 -0.2222 -0.3156 0.9225 -0.0021 -0.0015 0.0036 -1.115 -0.79 1.905 -0.398 -0.282 0.68 -0.372 -0.264 0.635 25 H 1 -0.2933 -0.2857 0.9123 0.8166 -0.5711 0.0837 0.4971 0.7696 0.4008 -0.0034 5.0E-4 0.0029 -0.457 0.067 0.39 -0.163 0.024 0.139 -0.152 0.022 0.13 26 C 13 0.9349 -0.3339 0.1205 -0.2022 -0.2217 0.9539 0.2918 0.9162 0.2748 -0.0058 -0.001 0.0068 -3.068 -0.56 3.628 -1.095 -0.2 1.295 -1.024 -0.187 1.21 27 H 1 -0.1089 0.7299 -0.6748 0.8639 -0.2664 -0.4275 0.4918 0.6295 0.6016 -0.0037 -0.0021 0.0058 -1.96 -1.131 3.091 -0.699 -0.404 1.103 -0.654 -0.377 1.031 28 H 1 -2.88595984e-02 -1.08784056e-01 -1.05886905e-01 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 6 6 6 6 6 6 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 6 1 1 1 6 1 1 1 0.000597397 0.001178760 -0.003380300 0.000697141 0.000088931 -0.003449486 0.001141938 0.002016512 -0.004865686 0.003430137 0.012045229 0.001589087 0.003691353 0.015099952 0.003852476 0.002120500 0.011123436 0.002409790 0.000064257 -0.000426668 -0.000580497 0.000003894 -0.000378237 -0.000504692 -0.000086490 -0.000211363 -0.000803869 0.000166819 0.000938897 0.000203997 0.000332235 0.001089272 0.000091985 -0.000717617 -0.005060342 0.000953617 -0.001170337 -0.005903334 0.001258604 -0.002067308 -0.006464218 0.001350847 -0.002140204 -0.005812991 0.000628185 -0.002332649 -0.006465440 -0.000064145 -0.001485408 -0.005791807 0.000028074 -0.000195069 -0.000496987 0.000069889 -0.000191666 -0.000414615 0.000055167 -0.000200069 -0.000478978 0.000039386 0.000082274 0.000480392 -0.000214314 -0.000816008 -0.003160914 -0.000311914 -0.000115207 -0.000154757 -0.000243077 0.000099541 -0.000088704 0.000142663 -0.000131685 -0.000246607 -0.000148222 -0.000705450 -0.002311564 0.001413615 0.000001999 -0.000129977 0.000339255 -0.000023380 -0.000082781 0.000297806 -0.000050939 0.000018905 -0.000158243 0.015099952 0.003149532 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7821 0.7820 0.7826 0.7826 0.7829 0.7828 0.7828 0.7828 0.7828 open 1 1 1 -542.363205042868 -542.363207891054 -0.000002848186 -542.363208015192 -0.000000124139 -542.363208026349 -0.000000011156 -542.363208031327 -0.000000004978 -542.363208031593 -0.000000000267 -542.363208031634 -0.000000000041 -542.363208031643 -0.000000000008 -542.363208031645 -0.000000000002 -542.363208031635 0.000000000010 -542.363208032 10 0.7828 5.400000746807e+02 -2.940012456181e+03 1.016285106482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294595355 LenY= 4294412585 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. 0.7828 (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 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H H H H H C C C C C C H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1 -0.04267 0.07544 -0.04360 0.05297 -0.03127 0.05116 0.00185 -0.00887 0.00191 -0.00635 -0.00666 0.04948 -0.00166 0.00137 -0.00023 0.00149 -0.00254 0.00006 0.00002 0.00007 0.03347 0.00102 0.00025 0.00048 0.00037 0.00520 0.00040 0.00024 0.00100 -47.96913 84.80430 -49.01981 59.54615 -35.14856 57.51914 8.25032 -39.63004 8.53400 -28.39751 -29.76102 55.62377 -1.86999 1.54105 -0.26073 1.67571 -2.85737 0.25841 0.08730 0.31105 149.58498 1.15075 1.10968 2.13622 1.63707 5.84403 1.78070 1.06140 4.47802 -17.11658 30.26028 -17.49149 21.24755 -12.54188 20.52426 2.94392 -14.14098 3.04514 -10.13294 -10.61947 19.84794 -0.66726 0.54988 -0.09303 0.59794 -1.01958 0.09221 0.03115 0.11099 53.37564 0.41061 0.39596 0.76226 0.58415 2.08529 0.63540 0.37873 1.59787 -16.00078 28.28767 -16.35125 19.86246 -11.72430 19.18632 2.75201 -13.21916 2.84664 -9.47239 -9.92721 18.55409 -0.62376 0.51404 -0.08697 0.55896 -0.95312 0.08619 0.02912 0.10375 49.89618 0.38385 0.37015 0.71257 0.54607 1.94936 0.59398 0.35404 1.49371 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 0.046970 -0.241071 0.060311 -0.164751 -0.006539 -0.162144 -0.001364 -0.032111 0.003778 0.000839 0.028451 -0.012697 -0.004735 -0.000835 -0.002196 -0.000263 -0.004353 -0.000647 -0.000377 -0.000527 -0.002334 -0.002654 -0.001659 -0.001109 -0.001649 -0.001896 -0.002347 -0.000030 -0.001281 -0.028669 0.137210 -0.039219 0.079199 0.000626 0.091094 0.001266 0.008968 -0.003368 0.007198 -0.017020 0.042027 0.001734 0.001947 0.002060 0.002245 0.003886 0.000559 0.000712 0.001330 -0.005747 0.001605 -0.001255 -0.000237 -0.001555 0.005783 0.001649 0.000274 0.001399 -0.018301 0.103860 -0.021093 0.085551 0.005913 0.071049 0.000098 0.023143 -0.000409 -0.008037 -0.011431 -0.029330 0.003001 -0.001112 0.000136 -0.001982 0.000468 0.000088 -0.000336 -0.000803 0.008081 0.001049 0.002914 0.001346 0.003203 -0.003887 0.000698 -0.000244 -0.000119 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 -0.040670 0.156789 -0.029845 0.104325 0.001884 0.097219 -0.003266 0.020713 0.001826 -0.021191 0.003585 0.028116 0.002336 0.000632 0.001908 0.001677 0.003939 0.000409 0.000483 0.000999 -0.001845 0.000625 -0.000629 0.000146 0.000073 0.001712 0.002245 0.002031 0.001233 -0.033579 0.142709 -0.042484 0.106561 0.004173 0.103721 0.001678 -0.010556 -0.006050 0.019653 -0.013846 -0.006907 -0.000690 -0.000593 0.000093 -0.000270 0.001469 -0.000317 -0.000100 0.000182 -0.000086 -0.000553 0.000771 -0.000267 -0.001681 0.001029 0.002544 0.002502 0.000871 -0.104620 0.399676 -0.104447 0.300577 0.012618 0.286333 -0.007068 -0.019809 -0.003990 -0.003143 0.012064 -0.014667 -0.004435 -0.001410 -0.000753 -0.000238 0.002166 -0.001039 -0.000313 0.000435 0.000640 -0.001803 -0.002870 -0.001438 -0.001956 0.001862 0.004366 0.004310 0.002244 0.2672 0.7011 0.6611 0.9489 -0.0717 -0.3074 -0.1681 0.7094 -0.6844 -0.1428 0.0609 0.0819 -19.165 8.175 10.99 -6.839 2.917 3.921 -6.393 2.727 3.666 1 C 13 0.9285 -0.3695 0.0378 -0.2736 -0.6115 0.7424 0.2512 0.6997 0.6688 -0.2977 -0.2779 0.5756 -39.943 -37.293 77.235 -14.253 -13.307 27.559 -13.323 -12.439 25.763 2 C 13 0.2378 0.7078 0.6652 0.7161 -0.5904 0.3722 0.6562 0.3879 -0.6472 -0.1474 0.0628 0.0846 -19.781 8.432 11.349 -7.058 3.009 4.05 -6.598 2.813 3.786 3 C 13 -0.048 -0.7016 0.711 0.9679 -0.2085 -0.1404 0.2467 0.6814 0.6891 -0.2183 -0.2027 0.4209 -29.288 -27.198 56.486 -10.451 -9.705 20.156 -9.769 -9.072 18.842 4 C 13 0.3818 0.6751 -0.6312 0.9055 -0.4101 0.1091 0.1853 0.6132 0.7679 -0.0101 -0.0069 0.017 -1.356 -0.924 2.281 -0.484 -0.33 0.814 -0.452 -0.308 0.761 5 C 13 -0.4922 -0.5116 0.7042 0.8357 -0.5042 0.2178 0.2436 0.6957 0.6757 -0.2095 -0.1938 0.4032 -28.11 -26.001 54.111 -10.03 -9.278 19.308 -9.377 -8.673 18.05 6 C 13 0.2169 0.6995 0.681 0.9205 0.0858 -0.3813 -0.3251 0.7095 -0.6252 -0.0066 -0.0024 0.009 -3.536 -1.261 4.797 -1.262 -0.45 1.712 -1.18 -0.421 1.6 7 H 1 0.9279 -0.3708 0.0383 0.2548 0.706 0.6607 -0.272 -0.6034 0.7496 -0.0408 -0.0021 0.0429 -21.781 -1.117 22.899 -7.772 -0.399 8.171 -7.265 -0.373 7.638 8 H 1 0.2817 0.6664 0.6903 -0.5979 0.6846 -0.417 0.7505 0.2953 -0.5913 -0.0067 -0.0025 0.0093 -3.591 -1.351 4.942 -1.281 -0.482 1.763 -1.198 -0.451 1.648 9 H 1 0.692 0.361 -0.6252 0.2561 0.6869 0.6801 0.675 -0.6307 0.3829 -0.028 -0.0038 0.0318 -14.926 -2.034 16.96 -5.326 -0.726 6.052 -4.979 -0.679 5.657 10 H 1 -0.2039 0.7245 -0.6584 0.2198 0.6893 0.6903 0.954 -0.004 -0.2998 -0.029 -0.0038 0.0328 -15.469 -2.024 17.494 -5.52 -0.722 6.242 -5.16 -0.675 5.835 11 H 1 0.1471 0.1374 0.9795 0.9117 -0.4029 -0.0804 0.3836 0.9049 -0.1845 -0.0324 -0.0245 0.0569 -4.351 -3.29 7.641 -1.553 -1.174 2.726 -1.451 -1.097 2.549 12 C 13 0.924 -0.3649 -0.1144 0.3416 0.6531 0.6759 -0.1719 -0.6636 0.7281 -0.0056 -0.0016 0.0072 -0.748 -0.219 0.967 -0.267 -0.078 0.345 -0.249 -0.073 0.323 13 C 13 0.3708 0.2721 0.8879 0.9012 -0.3365 -0.2732 0.2244 0.9015 -0.37 -0.0018 -9.0E-4 0.0027 -0.24 -0.12 0.36 -0.086 -0.043 0.128 -0.08 -0.04 0.12 14 C 13 0.9226 -0.3676 -0.1169 0.1925 0.1761 0.9654 0.3342 0.9132 -0.2332 -0.003 0.0 0.003 -0.398 0.002 0.396 -0.142 0.001 0.141 -0.133 0.001 0.132 15 C 13 0.1582 -0.007 0.9874 0.8795 -0.4536 -0.1442 0.4489 0.8912 -0.0656 -0.002 -0.0011 0.0031 -0.272 -0.145 0.417 -0.097 -0.052 0.149 -0.091 -0.048 0.139 16 C 13 0.9316 -0.351 -0.0943 -0.0566 -0.3963 0.9164 0.359 0.8484 0.3891 -0.006 -6.0E-4 0.0065 -0.803 -0.075 0.878 -0.287 -0.027 0.313 -0.268 -0.025 0.293 17 C 13 0.9442 -0.3261 -0.046 0.2326 0.5616 0.7941 0.2331 0.7605 -0.6061 -8.0E-4 -7.0E-4 0.0015 -0.412 -0.395 0.807 -0.147 -0.141 0.288 -0.138 -0.132 0.269 18 H 1 0.9189 -0.3768 -0.1173 0.1979 0.1829 0.963 0.3414 0.9081 -0.2427 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4.20398 4.22526 4.34701 4.39708 4.44780 4.77691 4.88918 23.68613 23.80269 23.95107 23.96870 24.00928 24.03350 24.06875 24.08902 24.11739 24.17393 24.18328 24.23647 24.27519 24.30581 -2.61161541e-02 -1.07345678e-01 -1.51247058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0664 -0.2728 -0.3844 0.4761 -84.3120 -83.3952 -78.5105 0.4803 0.4193 -2.4066 -2.2394 -1.3227 3.5621 0.4803 0.4193 -2.4066 -12.8969 18.1488 -12.1626 17.9037 -6.5699 8.3779 -1.0129 0.6945 9.7799 3.8878 -624.5894 -1868.1654 -1302.0433 -314.2068 67.7820 -272.2237 284.6140 71.4981 306.1436 -419.3517 -325.7639 -480.3997 103.2730 14.2459 -82.1228 0 -542.363208 0.782839 0. 0.750646 5.251E-9 6.937E-6 -1.6649444,-0.9833606,2.648305,0.357073,0.3117263,-1.7892665 C01 [X(C14H15)] -0.0261162 -0.1073457 -0.1512471 0.000000818 0.000002748 -0.000006332 0.000003068 0.000001138 -0.000002054 0.000001169 -0.000003305 -0.000001718 0.000003631 -0.000007169 -0.000002300 -0.000001584 0.000003215 -0.000000837 -0.000004573 -0.000002149 0.000001249 0.000000754 -0.000001926 -0.000000060 -0.000002398 -0.000000793 -0.000000817 -0.000001882 0.000000731 0.000000707 0.000002576 0.000002058 -0.000001460 0.000000283 0.000003191 0.000000797 -0.000007618 0.000008831 0.000012937 0.000004464 0.000021850 -0.000016422 -0.000001942 -0.000023918 -0.000008006 0.000001659 -0.000000969 0.000022137 0.000012475 0.000016279 -0.000011025 -0.000013822 -0.000024920 -0.000002192 0.000002831 0.000003660 0.000002237 0.000000144 0.000000569 -0.000000175 -0.000002984 -0.000000156 0.000001362 0.000005113 -0.000002469 0.000001134 -0.000008583 0.000003667 0.000004502 0.000006408 -0.000001619 -0.000001549 -0.000002676 0.000001566 0.000000531 0.000006948 -0.000002163 0.000001104 0.000002346 0.000003696 0.000007871 -0.000002223 -0.000002476 -0.000000211 -0.000002337 0.000001372 0.000000086 -0.000002064 -0.000000539 -0.000001494 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0651,-1.8402,1.289;-1.1253,-2.7329,1.8652;.2081,-2.7467,1.3872;.6092,-1.9229,.3818;-.3362,-.9913,-.3258;-1.7174,-1.0039,.2747;-3.0785,-1.8184,1.6752;-1.4224,-3.39,2.6717;.9267,-3.4169,1.8464;-2.4436,-.3193,-.1512;1.6379,-1.9336,.0368;.2045,.435,-.4892;.2506,1.0168,-1.7703;.733,2.3183,-1.9153;1.1605,3.0477,-.8145;1.098,2.4763,.448;.6224,1.176,.6319;.7675,2.7619,-2.9044;1.5313,4.0584,-.9394;1.4174,3.0451,1.3148;-.4371,-1.3907,-1.3459;-.2161,.2803,-3.0055;-1.255,-.0467,-2.9138;-.1474,.9304,-3.8777;.3921,-.6065,-3.2029;.586,.6223,2.0367;-.3236,.0533,2.2315;1.4309,-.0469,2.2169;.6436,1.4386,2.758; Gaussian 16 GINC-NODE036 QSB14101 m-xylyl 2-radical attack benzene - irc re ES64L-G16RevC.01 UM062X GenECP Freq #P Geom=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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0651,-1.8402,1.289;-1.1253,-2.7329,1.8652;.2081,-2.7467,1.3872;.6092,-1.9229,.3818;-.3362,-.9913,-.3258;-1.7174,-1.0039,.2747;-3.0785,-1.8184,1.6752;-1.4224,-3.39,2.6717;.9267,-3.4169,1.8464;-2.4436,-.3193,-.1512;1.6379,-1.9336,.0368;.2045,.435,-.4892;.2506,1.0168,-1.7703;.733,2.3183,-1.9153;1.1605,3.0477,-.8145;1.098,2.4763,.448;.6224,1.176,.6319;.7675,2.7619,-2.9044;1.5313,4.0584,-.9394;1.4174,3.0451,1.3148;-.4371,-1.3907,-1.3459;-.2161,.2803,-3.0055;-1.255,-.0467,-2.9138;-.1474,.9304,-3.8777;.3921,-.6065,-3.2029;.586,.6223,2.0367;-.3236,.0533,2.2315;1.4309,-.0469,2.2169;.6436,1.4386,2.758; m-xylyl 2-radical attack benzene - irc re 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "mXy_rad_PhHatt_d_ircr.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 1 1 1 2 2 3 3 4 4 5 5 5 6 12 12 13 13 14 14 15 15 16 16 17 22 22 22 26 26 26 2 6 7 3 8 4 9 5 11 6 12 21 10 13 17 14 22 15 18 16 19 17 20 26 23 24 25 27 28 29 1.4185 1.3599 1.0847 1.4165 1.0819 1.3603 1.0847 1.5041 1.0851 1.5062 1.5341 1.1001 1.0851 1.4078 1.4072 1.3956 1.5119 1.3879 1.0846 1.3872 1.0838 1.3967 1.0849 1.5104 1.093 1.09 1.0933 1.0904 1.0928 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 4 6 6 12 1 1 5 5 5 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 13 13 13 23 23 24 17 17 17 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 22 22 22 22 22 26 26 26 26 26 26 6 7 7 3 8 8 4 9 9 5 11 11 6 12 21 12 21 21 5 10 10 13 17 17 14 22 22 15 18 18 16 19 19 17 20 20 16 26 26 23 24 25 24 25 25 27 28 29 28 29 29 121.3741 119.1463 119.4759 119.5193 120.2051 120.2718 121.4031 119.1318 119.456 122.5139 120.5702 116.8963 112.5592 113.8607 105.6027 111.9285 106.4077 105.7329 122.4802 120.6408 116.8714 119.5183 120.6218 119.8412 119.4247 122.1432 118.4309 120.9415 119.1546 119.9033 119.4361 120.2686 120.2929 121.2394 119.865 118.8948 119.1073 122.7339 118.1582 111.7545 110.1091 111.771 107.7895 107.5277 107.7081 112.1843 111.0558 109.842 107.2109 108.4421 107.9604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 3 11 11 11 4 4 12 12 21 21 4 4 6 6 21 21 5 5 17 17 5 5 13 13 12 12 22 22 12 12 12 14 14 14 13 13 18 18 14 14 19 19 15 15 20 20 12 12 12 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 22 22 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 9 4 9 5 11 5 11 6 12 21 6 12 21 1 10 1 10 1 10 13 17 13 17 13 17 14 22 14 22 16 26 16 26 15 18 15 18 23 24 25 23 24 25 16 19 16 19 17 20 17 20 12 26 12 26 27 28 29 27 28 29 0.7016 179.986 -178.5903 0.6942 1.6055 -179.4355 -179.1049 -0.146 -0.1814 178.7181 -179.4654 -0.5659 -2.6397 179.0213 178.4643 0.1254 4.4843 133.2351 -111.2112 -177.1193 -48.3686 67.1852 -3.9672 177.0369 -133.7167 47.2874 111.2432 -67.7527 125.6798 -55.8936 -105.2499 73.1767 10.2025 -171.3709 179.5001 -0.0777 1.0611 -178.5168 -179.4184 0.877 -0.9969 179.2985 -0.3416 179.9463 179.2519 -0.4601 56.9965 176.7591 -63.57 -122.5853 -2.8228 116.8481 -0.4385 -179.8758 179.2714 -0.1659 0.503 -179.1608 179.9401 0.2763 0.2151 179.9333 179.8821 -0.3997 -41.3998 78.5599 -162.0866 138.8929 -101.1473 18.2062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00234 0.00305 0.00424 0.00603 0.01271 0.01322 0.01607 0.01644 0.01704 0.01801 0.01956 0.01993 0.02227 0.02256 0.02282 0.02458 0.02502 0.02585 0.02788 0.03015 0.04430 0.05364 0.05652 0.05752 0.05784 0.05860 0.06149 0.10484 0.10894 0.11025 0.11201 0.11985 0.12042 0.12077 0.12297 0.12331 0.12362 0.14110 0.14439 0.14683 0.15078 0.15365 0.17100 0.17690 0.18718 0.18842 0.19152 0.19230 0.19478 0.23896 0.25215 0.25514 0.26267 0.29460 0.29810 0.31571 0.31999 0.32807 0.33766 0.34111 0.34353 0.34617 0.35074 0.35203 0.35999 0.36041 0.36108 0.36134 0.36190 0.36261 0.36439 0.36679 0.37726 0.40523 0.46230 0.46902 0.47407 0.48853 0.51630 0.54494 0.61995 Angle between quadratic step and forces= 72.79 degrees. 1 2 0.00045241 0.00000016 0.00000014 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 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 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 2.68049 2.56975 2.04976 2.67687 2.04458 2.57054 2.04977 2.84228 2.05048 2.84625 2.89895 2.07891 2.05048 2.66031 2.65931 2.63723 2.85715 2.62284 2.04965 2.62142 2.04811 2.63944 2.05014 2.85427 2.06556 2.05984 2.06603 2.06064 2.06503 2.06141 2.11838 2.07950 2.08525 2.08601 2.09797 2.09914 2.11888 2.07924 2.08490 2.13827 2.10435 2.04022 1.96453 1.98724 1.84312 1.95352 1.85717 1.84539 2.13768 2.10558 2.03979 2.08599 2.10525 2.09162 2.08435 2.13180 2.06701 2.11083 2.07964 2.09271 2.08455 2.09908 2.09951 2.11603 2.09204 2.07511 2.07881 2.14211 2.06225 1.95048 1.92177 1.95077 1.88128 1.87671 1.87986 1.95798 1.93829 1.91710 1.87118 1.89267 1.88426 0.01224 3.14135 -3.11699 0.01212 0.02802 -3.13174 -3.12597 -0.00255 -0.00317 3.11922 -3.13226 -0.00988 -0.04607 3.12451 3.11479 0.00219 0.07827 2.32539 -1.94100 -3.09132 -0.84419 1.17260 -0.06924 3.08988 -2.33380 0.82532 1.94156 -1.18251 2.19353 -0.97553 -1.83696 1.27717 0.17807 -2.99099 3.13287 -0.00136 0.01852 -3.11571 -3.13144 0.01531 -0.01740 3.12935 -0.00596 3.14066 3.12854 -0.00803 0.99478 3.08503 -1.10951 -2.13952 -0.04927 2.03938 -0.00765 -3.13942 3.12888 -0.00289 0.00878 -3.12695 3.14055 0.00482 0.00375 3.14043 3.13954 -0.00698 -0.72256 1.37113 -2.82894 2.42414 -1.76535 0.31776 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 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 0.00001 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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00005 -0.00005 -0.00007 -0.00001 0.00005 0.00000 -0.00005 0.00000 0.00006 -0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00008 0.00003 0.00007 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00005 -0.00004 0.00002 -0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00004 0.00005 0.00001 -0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00001 0.00008 0.00004 -0.00002 0.00007 -0.00005 0.00004 -0.00001 -0.00006 0.00002 -0.00003 -0.00005 -0.00009 0.00001 -0.00004 0.00007 0.00008 0.00002 0.00011 0.00013 0.00006 -0.00003 -0.00012 -0.00001 -0.00010 -0.00008 -0.00017 0.00007 0.00031 0.00008 0.00032 0.00018 0.00042 0.00050 0.00041 0.00027 0.00017 -0.00048 -0.00046 -0.00024 -0.00022 -0.00011 -0.00007 -0.00002 0.00002 -0.00115 -0.00112 -0.00113 -0.00124 -0.00121 -0.00122 -0.00008 -0.00002 -0.00011 -0.00005 0.00010 0.00015 0.00004 0.00009 0.00006 0.00004 0.00001 -0.00001 0.00059 0.00060 0.00059 0.00061 0.00063 0.00061 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00005 -0.00005 -0.00007 -0.00001 0.00005 0.00000 -0.00005 0.00000 0.00006 -0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00008 0.00003 0.00007 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00005 -0.00004 0.00002 -0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00004 0.00005 0.00001 -0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00001 0.00008 0.00004 -0.00002 0.00007 -0.00005 0.00004 -0.00001 -0.00006 0.00002 -0.00003 -0.00005 -0.00009 0.00001 -0.00004 0.00007 0.00008 0.00002 0.00011 0.00013 0.00006 -0.00003 -0.00012 -0.00001 -0.00010 -0.00008 -0.00017 0.00007 0.00031 0.00008 0.00032 0.00018 0.00042 0.00050 0.00041 0.00027 0.00017 -0.00048 -0.00046 -0.00024 -0.00022 -0.00011 -0.00007 -0.00002 0.00002 -0.00115 -0.00112 -0.00113 -0.00124 -0.00121 -0.00122 -0.00008 -0.00002 -0.00011 -0.00005 0.00010 0.00015 0.00004 0.00009 0.00006 0.00004 0.00001 -0.00001 0.00059 0.00060 0.00059 0.00061 0.00063 0.00061 2.68050 2.56974 2.04976 2.67687 2.04458 2.57053 2.04976 2.84230 2.05048 2.84624 2.89894 2.07892 2.05048 2.66037 2.65926 2.63717 2.85714 2.62289 2.04965 2.62137 2.04811 2.63950 2.05014 2.85428 2.06553 2.05984 2.06606 2.06064 2.06503 2.06141 2.11838 2.07947 2.08527 2.08602 2.09795 2.09915 2.11887 2.07924 2.08492 2.13826 2.10438 2.04021 1.96455 1.98720 1.84303 1.95355 1.85724 1.84540 2.13766 2.10561 2.03978 2.08598 2.10524 2.09165 2.08435 2.13175 2.06707 2.11082 2.07969 2.09267 2.08457 2.09905 2.09953 2.11602 2.09205 2.07509 2.07879 2.14218 2.06221 1.95053 1.92178 1.95070 1.88127 1.87671 1.87988 1.95799 1.93829 1.91708 1.87119 1.89268 1.88427 0.01229 3.14136 -3.11691 0.01216 0.02800 -3.13167 -3.12602 -0.00251 -0.00318 3.11915 -3.13224 -0.00991 -0.04612 3.12442 3.11480 0.00215 0.07833 2.32547 -1.94098 -3.09121 -0.84406 1.17267 -0.06927 3.08976 -2.33381 0.82522 1.94148 -1.18267 2.19359 -0.97522 -1.83688 1.27749 0.17825 -2.99056 3.13337 -0.00095 0.01879 -3.11553 -3.13193 0.01485 -0.01764 3.12913 -0.00607 3.14058 3.12852 -0.00801 0.99363 3.08391 -1.11063 -2.14076 -0.05048 2.03817 -0.00773 -3.13944 3.12877 -0.00295 0.00888 -3.12680 3.14059 0.00491 0.00382 3.14046 3.13955 -0.00699 -0.72198 1.37173 -2.82836 2.42475 -1.76473 0.31837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002838 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.170798e-08 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.418455 0.000000 2.449209 1.416539 0.000000 2.825165 2.421762 1.360269 0.000000 2.513465 2.907974 2.512363 1.504071 0.000000 1.359852 2.422738 2.825324 2.503787 1.506170 0.000000 1.084686 2.165008 3.427258 3.909282 3.494036 2.115968 0.000000 2.174121 1.081943 2.173101 3.394631 3.989859 3.395055 2.491119 0.000000 3.427491 2.163132 1.084690 2.116134 3.492428 3.909529 4.315822 2.490049 0.000000 2.128519 3.410123 3.910257 3.489255 2.218850 1.085069 2.446613 4.294282 4.994459 0.000000 3.910079 3.408384 2.128157 1.085067 2.217245 3.489803 4.994147 4.292948 2.445552 4.393122 0.000000 3.672829 4.164974 3.693793 2.546029 1.534060 2.519452 4.532119 5.221967 4.562237 2.774109 2.818081 0.000000 4.783770 5.400923 4.912772 3.660855 2.542295 3.484002 5.567088 6.476920 5.761542 3.415493 3.727557 1.407777 0.000000 5.948967 6.577208 6.069258 4.824900 3.823985 4.673063 6.673163 7.633555 6.861504 4.490002 4.765258 2.420704 1.395564 0.000000 6.222612 6.769109 6.271342 5.142211 4.334990 5.087633 6.917083 7.763328 6.994747 4.976579 5.076029 2.801043 2.421947 1.387947 0.000000 5.417089 5.838436 5.380897 4.426834 3.831415 4.479772 6.114998 6.760999 6.059305 4.551658 4.461849 2.417327 2.787271 2.396485 1.387194 0.000000 4.092923 4.455884 4.016174 3.109021 2.555960 3.217794 4.873532 5.402832 4.760508 3.499952 3.324873 1.407247 2.435930 2.793727 2.425868 1.396732 0.000000 6.840184 7.518290 7.005404 5.724674 4.685494 5.519308 7.532822 8.586926 7.795748 5.233113 5.608566 3.400713 2.144491 1.084629 2.145651 3.380749 3.878332 0.000000 7.259049 7.813141 7.312573 6.194555 5.418795 6.136374 7.913457 8.788840 8.000438 5.965384 6.071961 3.884854 3.403203 2.148840 1.083812 2.148419 3.406378 2.474979 0.000000 5.999611 6.336716 5.917190 5.119140 4.696728 5.225302 6.633011 7.163575 6.502412 5.326970 5.144880 3.396794 3.872118 3.380846 2.144781 1.084886 2.142947 4.278388 2.474129 0.000000 3.129689 3.547653 3.118408 2.088676 1.100114 2.101162 4.035646 4.594464 4.019471 2.569239 2.551830 2.116319 2.539520 3.930650 4.746992 4.530801 3.409058 4.596122 5.807973 5.494995 0.000000 5.134019 5.799090 5.351475 4.124172 2.968523 3.829171 5.874212 6.867116 6.206165 3.669901 4.194508 2.555904 1.511939 2.498539 3.788616 4.298327 3.838675 2.671315 4.647136 5.383071 2.365484 0.000000 4.640712 5.483669 5.284759 4.225616 2.904159 3.360976 5.246163 6.511789 6.227161 3.019724 4.542548 2.870714 2.169270 3.246965 4.451635 4.817041 4.194191 3.461096 5.339836 5.880700 2.221172 1.093047 0.000000 6.168414 6.881650 6.431696 5.182385 4.042872 4.842425 6.854353 7.949037 7.267640 4.552094 5.168443 3.442626 2.146468 2.559836 3.946761 4.759502 4.581415 2.266907 4.608284 5.820954 3.447000 1.090019 1.763778 0.000000 5.266577 5.701685 5.067837 3.824886 2.992661 4.086708 6.108098 6.749176 5.803414 4.175661 3.715975 2.912763 2.169665 3.213803 4.432593 4.830208 4.235019 3.402379 5.308715 5.898749 2.179688 1.093298 1.763478 1.763067 0.000000 3.694780 3.770333 3.451800 3.036034 3.005861 3.324886 4.417705 4.531634 4.058031 3.853841 3.411546 2.561326 3.841978 4.302979 3.787044 2.494657 1.510412 5.387492 4.642996 2.661270 4.066975 5.116971 5.323886 5.967654 5.385187 0.000000 2.739840 2.922324 2.972494 2.863079 2.762462 2.624832 3.376724 3.641111 3.708656 3.211054 3.551350 2.797623 4.156008 4.841734 4.521842 3.327568 2.171222 5.908032 5.434721 3.580835 3.859493 5.243018 5.229883 6.174422 5.520889 1.090446 0.000000 4.037183 3.724566 3.077771 2.750008 3.237223 3.820974 4.875030 4.418645 3.427598 4.549058 2.890596 3.009843 4.292098 4.812067 4.340424 3.099449 2.159047 5.878571 5.179403 3.220962 4.241277 5.485706 5.791203 6.371093 5.546745 1.092768 1.757379 0.000000 4.499522 4.618182 4.425564 4.116742 4.046465 4.207975 5.063044 5.252746 4.948453 4.591814 4.445818 3.426937 4.564795 4.756152 3.952085 2.572797 2.142384 5.816285 4.617583 2.293991 5.100417 5.941215 6.162773 6.701994 6.306933 1.090852 1.769641 1.766142 0.000000 1.3140936 0.5234115 0.4349439 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 427 427 427 427 427 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -542.363208031642 -542.363208032 1 0.7828 5.400000745954e+02 -2.940012456008e+03 1.016285106393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294595355 LenY= 4294412585 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. 0.7828 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8951 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 920000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.97D-14 1.11D-09 XBig12= 2.28D+02 3.92D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.97D-14 1.11D-09 XBig12= 2.57D+01 4.97D-01. 87 vectors produced by pass 2 Test12= 3.97D-14 1.11D-09 XBig12= 5.06D-01 1.27D-01. 87 vectors produced by pass 3 Test12= 3.97D-14 1.11D-09 XBig12= 6.87D-03 8.01D-03. 87 vectors produced by pass 4 Test12= 3.97D-14 1.11D-09 XBig12= 4.31D-05 6.54D-04. 87 vectors produced by pass 5 Test12= 3.97D-14 1.11D-09 XBig12= 4.47D-07 5.33D-05. 87 vectors produced by pass 6 Test12= 3.97D-14 1.11D-09 XBig12= 3.60D-09 3.70D-06. 37 vectors produced by pass 7 Test12= 3.97D-14 1.11D-09 XBig12= 2.32D-11 2.78D-07. 4 vectors produced by pass 8 Test12= 3.97D-14 1.11D-09 XBig12= 1.55D-13 2.30D-08. 3 vectors produced by pass 9 Test12= 3.97D-14 1.11D-09 XBig12= 1.05D-15 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 653 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.341 23.147 205.730 -4.353 -32.703 202.842 172.128 17.549 208.637 -2.732 -26.215 217.199 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 C C C C C C H H H H H C C C C C C H H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1 -0.04267 0.07544 -0.04360 0.05297 -0.03127 0.05116 0.00185 -0.00887 0.00191 -0.00635 -0.00666 0.04948 -0.00166 0.00137 -0.00023 0.00149 -0.00254 0.00006 0.00002 0.00007 0.03347 0.00102 0.00025 0.00048 0.00037 0.00520 0.00040 0.00024 0.00100 -47.96908 84.80436 -49.01982 59.54615 -35.14851 57.51904 8.25030 -39.63008 8.53400 -28.39747 -29.76101 55.62377 -1.87001 1.54106 -0.26075 1.67573 -2.85739 0.25840 0.08731 0.31104 149.58494 1.15075 1.10968 2.13622 1.63706 5.84403 1.78070 1.06140 4.47802 -17.11656 30.26031 -17.49149 21.24755 -12.54186 20.52422 2.94391 -14.14100 3.04514 -10.13292 -10.61947 19.84795 -0.66727 0.54989 -0.09304 0.59794 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0.103860 -0.021093 0.085551 0.005913 0.071049 0.000098 0.023143 -0.000409 -0.008037 -0.011431 -0.029330 0.003001 -0.001112 0.000136 -0.001982 0.000468 0.000088 -0.000336 -0.000803 0.008081 0.001049 0.002914 0.001346 0.003203 -0.003887 0.000698 -0.000244 -0.000119 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 -0.040670 0.156789 -0.029845 0.104325 0.001884 0.097219 -0.003266 0.020713 0.001826 -0.021191 0.003585 0.028116 0.002336 0.000632 0.001908 0.001677 0.003939 0.000409 0.000483 0.000999 -0.001845 0.000625 -0.000629 0.000146 0.000073 0.001712 0.002245 0.002031 0.001233 -0.033579 0.142709 -0.042484 0.106561 0.004173 0.103721 0.001678 -0.010556 -0.006050 0.019653 -0.013846 -0.006907 -0.000690 -0.000593 0.000093 -0.000270 0.001469 -0.000317 -0.000100 0.000182 -0.000086 -0.000553 0.000771 -0.000267 -0.001681 0.001029 0.002544 0.002502 0.000871 -0.104620 0.399676 -0.104447 0.300577 0.012618 0.286333 -0.007068 -0.019809 -0.003990 -0.003143 0.012064 -0.014667 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0.6957 0.6757 -0.2095 -0.1938 0.4032 -28.11 -26.001 54.111 -10.03 -9.278 19.308 -9.377 -8.673 18.05 6 C 13 0.2169 0.6995 0.681 0.9205 0.0858 -0.3813 -0.3251 0.7095 -0.6252 -0.0066 -0.0024 0.009 -3.536 -1.261 4.797 -1.262 -0.45 1.712 -1.18 -0.421 1.6 7 H 1 0.9279 -0.3708 0.0383 0.2548 0.706 0.6607 -0.272 -0.6034 0.7496 -0.0408 -0.0021 0.0429 -21.781 -1.117 22.899 -7.772 -0.399 8.171 -7.265 -0.373 7.638 8 H 1 0.2817 0.6664 0.6903 -0.5979 0.6846 -0.417 0.7505 0.2953 -0.5913 -0.0067 -0.0025 0.0093 -3.591 -1.351 4.942 -1.281 -0.482 1.763 -1.198 -0.451 1.648 9 H 1 0.692 0.361 -0.6252 0.2561 0.6869 0.6801 0.675 -0.6307 0.3829 -0.028 -0.0038 0.0318 -14.926 -2.034 16.96 -5.326 -0.726 6.052 -4.979 -0.679 5.657 10 H 1 -0.2039 0.7245 -0.6584 0.2198 0.6893 0.6903 0.954 -0.004 -0.2998 -0.029 -0.0038 0.0328 -15.469 -2.024 17.494 -5.52 -0.722 6.242 -5.16 -0.675 5.835 11 H 1 0.1471 0.1374 0.9795 0.9117 -0.4029 -0.0804 0.3836 0.9049 -0.1845 -0.0324 -0.0245 0.0569 -4.351 -3.29 7.641 -1.553 -1.174 2.726 -1.451 -1.097 2.549 12 C 13 0.924 -0.3649 -0.1144 0.3416 0.6531 0.6759 -0.1719 -0.6636 0.7281 -0.0056 -0.0016 0.0072 -0.748 -0.219 0.967 -0.267 -0.078 0.345 -0.249 -0.073 0.323 13 C 13 0.3708 0.2721 0.8879 0.9012 -0.3365 -0.2732 0.2244 0.9015 -0.37 -0.0018 -9.0E-4 0.0027 -0.24 -0.12 0.36 -0.086 -0.043 0.128 -0.08 -0.04 0.12 14 C 13 0.9226 -0.3676 -0.1169 0.1925 0.1761 0.9654 0.3342 0.9132 -0.2332 -0.003 0.0 0.003 -0.398 0.002 0.396 -0.142 0.001 0.141 -0.133 0.001 0.132 15 C 13 0.1582 -0.007 0.9874 0.8795 -0.4536 -0.1442 0.4489 0.8912 -0.0656 -0.002 -0.0011 0.0031 -0.272 -0.145 0.417 -0.097 -0.052 0.149 -0.091 -0.048 0.139 16 C 13 0.9316 -0.351 -0.0943 -0.0566 -0.3963 0.9164 0.359 0.8484 0.3891 -0.006 -6.0E-4 0.0065 -0.803 -0.075 0.878 -0.287 -0.027 0.313 -0.268 -0.025 0.293 17 C 13 0.9442 -0.3261 -0.046 0.2326 0.5616 0.7941 0.2331 0.7605 -0.6061 -8.0E-4 -7.0E-4 0.0015 -0.412 -0.395 0.807 -0.147 -0.141 0.288 -0.138 -0.132 0.269 18 H 1 0.9189 -0.3768 -0.1173 0.1979 0.1829 0.963 0.3414 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