Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 63 63 (5D, 7F) def2TZVP UMN15 def2TZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15/def2tzvp guess=read geom=checkpoint sp scrf(smd,solvent=benzene,nonequilibrium=write) integral(grid=superfine) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.2305609999998 AuxInfo=1/0/N:9,23,40,57,5,7,17,20,34,37,51,54,3,4,14,15,31,32,48,49,2,13,30,47,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,5.3,6.3,13.3,14.3,21.3,25.4/rA:63P4C3C3C3C3HC3HC3HHHCCCHCHHCHHCHHHHHHCCCHCHHCHHCHHHHHHCCCHCHHCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17s20;s17;s17;s20;s20;s23;s23;s1;s30;s30;s30;s31;s31;s31;s32;s32;s32;s34s37;s34;s34;s37;s37;s40;s40;s1;s47;s47;s47;s48;s48;s48;s49;s49;s49;s51s54;s51;s51;s54;s54;s57;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=PhPCy3_rad_tzvp-sf.log nprocshared=40 mem=180GB oldchk=PhPCy3_rad chk=PhPCy3_rad_tzvp-sf #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15/def2tzvp guess=read 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=101,11=2,14=-4,24=110,25=1,30=1,70=5032201,72=12,74=-73,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 PhPCy3 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 1 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 1 12 1 1 12 1 1 12 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 1 1 0 1 1 0 1 1 1 1 1 1 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 63 1.00e+00 60 T IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. PCM SMD-Coulomb. Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.1867900 0.1681990 0.1639757 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1115 1111 1114 1115 1115 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1277.11743153820 -1277.28129349117 -0.163861952972 -1277.77119475519 -0.489901264018 -1277.77259552269 -0.001400767497 -1277.77290231355 -0.000306790856 -1277.77293606243 -0.000033748887 -1277.77294666191 -0.000010599473 -1277.77294841026 -0.000001748357 -1277.77294894734 -0.000000537082 -1277.77294906289 -0.000000115550 -1277.77294908918 -0.000000026286 -1277.77294909276 -0.000000003582 -1277.77294909405 -0.000000001289 -1277.77294909457 -0.000000000520 -1277.77294909471 -0.000000000135 -1277.77294909473 -0.000000000022 -1277.77294909472 0.000000000005 -1277.77294909 17 0.7654 1.267134994717e+03 -8.160798687084e+03 3.023400260965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 24159191040 LenX= 24156564530 LenY= 24155277440 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. 0.7654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 P C C C C H C H C H H H C C C H C H H C H H C H H H H H H C C C H C H H C H H C H H H H H H C C C H C H H C H H C H H H H H H 31 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 1 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 1 13 1 1 13 1 1 13 1 1 1 1 1 1 0.01170 -0.00589 0.00104 0.00177 -0.01683 -0.00468 -0.01753 -0.00517 0.00940 0.00170 0.00201 -0.00990 0.00032 -0.00020 0.00201 0.00050 -0.00002 0.00004 0.00004 0.00117 0.00017 0.00015 0.00002 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.03221 0.00296 -0.00132 -0.00066 0.00330 0.00022 0.00003 -0.00008 0.00009 -0.00004 0.00012 0.00030 0.00001 0.00003 0.00001 0.00003 0.00001 0.01704 0.00167 -0.00041 0.00016 -0.00004 -0.00002 -0.00004 0.00023 0.00018 -0.00000 0.00030 0.00009 0.00001 0.00001 -0.00001 0.00000 -0.00000 21.18592 -6.62074 1.17142 1.99500 -18.92108 -20.93385 -19.71071 -23.10331 10.56490 7.58894 8.97068 -44.24874 0.36462 -0.22797 2.25558 2.25035 -0.02068 0.20064 0.17978 1.31898 0.75809 0.65232 0.01995 -0.03232 -0.00897 -0.13244 -0.03100 0.06538 0.00926 36.20559 3.33058 -1.48274 -2.93632 3.70691 0.98644 0.11504 -0.08807 0.38416 -0.17891 0.13405 1.34175 0.03803 0.12483 0.04459 0.11898 0.03670 19.15656 1.87754 -0.45819 0.73393 -0.04284 -0.10675 -0.17117 0.25681 0.82430 -0.01185 0.33952 0.39394 0.06210 0.04280 -0.02568 0.00043 -0.01189 7.55966 -2.36245 0.41799 0.71187 -6.75151 -7.46972 -7.03327 -8.24384 3.76982 2.70792 3.20096 -15.78905 0.13011 -0.08134 0.80485 0.80298 -0.00738 0.07159 0.06415 0.47065 0.27050 0.23276 0.00712 -0.01153 -0.00320 -0.04726 -0.01106 0.02333 0.00330 12.91905 1.18843 -0.52908 -1.04775 1.32272 0.35198 0.04105 -0.03142 0.13708 -0.06384 0.04783 0.47877 0.01357 0.04454 0.01591 0.04245 0.01310 6.83554 0.66995 -0.16349 0.26188 -0.01529 -0.03809 -0.06108 0.09164 0.29413 -0.00423 0.12115 0.14057 0.02216 0.01527 -0.00916 0.00015 -0.00424 7.06686 -2.20844 0.39074 0.66546 -6.31139 -6.98278 -6.57479 -7.70644 3.52407 2.53140 2.99230 -14.75979 0.12163 -0.07604 0.75238 0.75064 -0.00690 0.06693 0.05997 0.43997 0.25287 0.21759 0.00665 -0.01078 -0.00299 -0.04418 -0.01034 0.02181 0.00309 12.07688 1.11096 -0.49459 -0.97945 1.23649 0.32904 0.03837 -0.02938 0.12814 -0.05968 0.04471 0.44756 0.01268 0.04164 0.01487 0.03969 0.01224 6.38994 0.62628 -0.15284 0.24481 -0.01429 -0.03561 -0.05709 0.08566 0.27496 -0.00395 0.11325 0.13140 0.02072 0.01428 -0.00857 0.00014 -0.00397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -0.002366 0.176652 0.182514 0.180877 -0.056000 -0.004022 -0.058756 0.002053 0.357759 -0.003798 -0.003526 0.001586 -0.001861 -0.000764 -0.002053 -0.002336 -0.000517 -0.000992 -0.000621 -0.001618 -0.001193 -0.001366 -0.000637 -0.000397 -0.000586 -0.000136 -0.000951 -0.000392 -0.000489 0.052869 0.003235 0.003689 0.002304 0.004671 0.000391 0.000319 0.002124 0.001944 0.004308 0.001322 0.001027 0.001376 0.001408 0.001930 0.000878 0.000862 -0.007650 0.000913 -0.001848 -0.001664 -0.000752 0.000068 -0.000618 -0.001217 -0.001742 -0.003862 -0.000632 -0.000346 -0.000589 -0.000762 -0.000691 -0.000398 -0.000486 -0.078637 -0.135015 -0.111173 -0.112097 0.032864 0.016028 0.026062 -0.002503 -0.225575 0.001115 0.000233 -0.022882 0.002461 0.000629 0.002257 0.004623 0.000459 0.000075 0.000438 0.003072 0.000221 0.002248 0.000722 0.000390 0.000962 0.000688 0.001728 0.000550 0.000352 -0.025287 -0.000763 -0.003296 0.001476 -0.002638 0.001034 -0.001227 -0.001387 -0.000655 -0.002921 -0.000745 -0.000531 -0.000492 -0.000962 -0.001060 -0.000493 -0.000342 -0.004429 -0.003522 -0.000902 -0.003402 -0.000786 -0.001234 -0.000881 -0.000430 0.000307 0.000888 -0.000352 -0.000493 -0.000671 0.000007 -0.000653 -0.000244 -0.000173 0.081004 -0.041638 -0.071341 -0.068780 0.023137 -0.012005 0.032694 0.000449 -0.132184 0.002683 0.003293 0.021296 -0.000600 0.000136 -0.000204 -0.002286 0.000058 0.000917 0.000183 -0.001455 0.000973 -0.000882 -0.000086 0.000007 -0.000376 -0.000552 -0.000776 -0.000158 0.000137 -0.027582 -0.002472 -0.000393 -0.003779 -0.002033 -0.001425 0.000908 -0.000737 -0.001289 -0.001387 -0.000577 -0.000495 -0.000884 -0.000445 -0.000870 -0.000385 -0.000520 0.012078 0.002609 0.002750 0.005066 0.001539 0.001166 0.001499 0.001647 0.001435 0.002975 0.000984 0.000839 0.001259 0.000754 0.001344 0.000643 0.000659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -0.018809 0.031882 0.033433 0.064012 -0.005116 0.000295 -0.020882 -0.007049 0.091530 -0.000082 -0.000534 0.010606 0.001872 0.000459 -0.001994 0.001259 0.000228 0.000154 0.000706 -0.001252 -0.001558 -0.005284 -0.000226 0.000137 0.000298 -0.001031 -0.000654 -0.000179 -0.000274 -0.018768 0.006227 0.001476 -0.002442 0.000047 0.001777 0.000897 0.000450 0.003070 0.001145 0.000575 0.000568 -0.000377 0.000420 -0.000358 0.000243 0.000803 -0.000009 0.000629 0.000286 -0.000591 0.000039 -0.000438 0.000463 0.000241 -0.000842 0.001197 -0.000037 -0.000011 -0.000006 0.000224 0.000229 0.000004 -0.000195 -0.112318 -0.167968 -0.113927 -0.129586 0.030778 -0.004606 0.044049 0.004334 -0.234364 0.002740 0.003287 0.004307 0.000471 0.000402 -0.000457 0.000632 0.000106 0.000274 0.000681 -0.000310 -0.001898 -0.001076 -0.000113 0.000103 0.000144 -0.000365 -0.000142 -0.000072 -0.000216 -0.009041 0.005309 -0.000235 0.002434 -0.001475 0.000933 0.001578 -0.000812 -0.000849 -0.002998 -0.000263 0.000471 0.000665 -0.000795 -0.000357 -0.000134 -0.000158 -0.001248 0.004537 0.001446 -0.001320 0.000218 0.001430 0.001151 -0.000242 0.001325 -0.001526 0.000222 0.000369 0.000052 -0.000245 -0.000633 0.000049 0.000377 0.024606 -0.013337 -0.011764 -0.028301 0.011883 0.003524 0.007417 -0.014436 -0.030227 0.001445 0.001085 0.018074 0.003755 0.001457 0.002462 0.001767 0.000851 0.001584 0.001457 0.000667 0.002525 0.002324 0.000900 0.000611 0.000689 0.000667 0.000524 0.000486 0.000776 0.002494 0.003623 0.000058 -0.001030 0.000108 0.000724 0.001023 0.000074 -0.001370 0.001144 -0.000028 0.000248 -0.000001 -0.000068 0.000301 0.000016 -0.000150 -0.007671 0.000381 -0.002863 0.001098 -0.000439 -0.000575 0.000649 -0.001386 -0.002259 -0.003859 -0.000653 -0.000143 0.000019 -0.001014 -0.000714 -0.000392 -0.000664 0.4284 0.8894 0.1597 0.7036 -0.4392 0.5586 -0.567 0.127 0.8139 -0.0833 -0.0798 0.1631 -18.004 -17.252 35.256 -6.424 -6.156 12.58 -6.005 -5.755 11.76 1 P 31 -0.2811 0.8894 -0.3606 0.3917 0.4493 0.8029 0.8761 0.0844 -0.4747 -0.1397 -0.1311 0.2707 -18.744 -17.586 36.33 -6.688 -6.275 12.963 -6.252 -5.866 12.118 2 C 13 -0.3264 0.6818 -0.6547 0.1747 0.7242 0.6671 0.929 0.1033 -0.3555 -0.1159 -0.1139 0.2298 -15.55 -15.29 30.84 -5.549 -5.456 11.005 -5.187 -5.1 10.287 3 C 13 -2.0E-4 0.8968 0.4424 0.429 -0.3995 0.8101 0.9033 0.19 -0.3846 -0.1261 -0.1234 0.2495 -16.918 -16.565 33.483 -6.037 -5.911 11.948 -5.643 -5.526 11.169 4 C 13 0.9395 0.0872 -0.3311 -0.293 0.7055 -0.6453 0.1773 0.7033 0.6884 -0.0673 0.0241 0.0432 -9.034 3.236 5.798 -3.224 1.155 2.069 -3.013 1.08 1.934 5 C 13 0.4035 -0.1089 0.9085 0.9149 0.063 -0.3988 -0.0138 0.9921 0.125 -0.0145 -0.002 0.0165 -7.722 -1.064 8.786 -2.756 -0.38 3.135 -2.576 -0.355 2.931 6 H 1 0.9088 0.2024 -0.365 -0.1704 0.9783 0.1182 0.381 -0.0453 0.9235 -0.0811 0.0306 0.0505 -10.882 4.105 6.777 -3.883 1.465 2.418 -3.63 1.369 2.261 7 C 13 0.1457 0.7601 0.6333 0.8765 0.1976 -0.4389 0.4588 -0.619 0.6374 -0.0159 -0.0017 0.0176 -8.473 -0.91 9.384 -3.023 -0.325 3.348 -2.826 -0.304 3.13 8 H 1 -0.2557 0.9209 -0.294 0.2981 0.3644 0.8822 0.9196 0.1379 -0.3678 -0.2413 -0.2239 0.4652 -32.386 -30.041 62.427 -11.556 -10.719 22.275 -10.803 -10.021 20.823 9 C 13 0.929 0.0991 -0.3565 -0.2266 0.914 -0.3366 0.2925 0.3935 0.8716 -0.0049 6.0E-4 0.0043 -2.592 0.322 2.27 -0.925 0.115 0.81 -0.865 0.107 0.757 10 H 1 0.9081 0.1716 -0.382 -0.2258 0.9689 -0.1014 0.3527 0.1783 0.9186 -0.005 2.0E-4 0.0048 -2.673 0.13 2.543 -0.954 0.046 0.907 -0.892 0.043 0.848 11 H 1 -0.2562 0.9209 -0.2938 0.9279 0.1491 -0.3416 0.2708 0.3602 0.8927 -0.0316 0.0017 0.0299 -16.86 0.91 15.95 -6.016 0.325 5.691 -5.624 0.303 5.32 12 H 1 0.4688 -0.5732 0.6721 0.8492 0.0832 -0.5215 0.243 0.8152 0.5257 -0.0035 -0.002 0.0054 -0.466 -0.264 0.73 -0.166 -0.094 0.26 -0.155 -0.088 0.243 13 C 13 -0.0519 -0.6363 0.7697 0.975 -0.1989 -0.0987 0.2159 0.7453 0.6308 -0.0011 -9.0E-4 0.002 -0.147 -0.121 0.268 -0.052 -0.043 0.095 -0.049 -0.04 0.089 14 C 13 0.8551 0.449 -0.2591 0.4287 -0.3314 0.8405 -0.2915 0.8298 0.4759 -0.003 -0.0014 0.0044 -0.397 -0.189 0.586 -0.142 -0.067 0.209 -0.133 -0.063 0.196 15 C 13 -0.6225 -0.0781 0.7787 0.7623 -0.2858 0.5808 0.1772 0.9551 0.2374 -0.003 -0.0023 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2023-08-01T00:00:00.000 0 PhPCy3 radical 0 2 Version=ES64L-G16RevC.01 HF=-1277.7729491 S2=0.765418 S2-1=0. 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