Gaussian 16 GINC-NODE034 QSB14101 m-xylyl 2-radical H abs from benzene ES64L-G16RevC.01 23-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FTS #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt=(ts,calcfc,noeigentest) freq=noraman temperature=403.15 168.14979999999997 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:.6639,-1.2482,-.0293;1.7322,-1.0611,-.9035;2.4468,.1376,-.8866;2.0658,1.1177,.013;1.0091,.958,.892;.3011,-.2445,.8661;.1114,-2.1803,-.046;2.0094,-1.8459,-1.5981;3.28,.2953,-1.5628;.7361,1.7464,1.5849;-.5313,-.3964,1.5439;3.4167,3.3973,.0374;4.5488,3.4949,.8272;5.2547,4.6989,.8281;4.8154,5.7655,.047;3.6721,5.64,-.739;2.9588,4.4405,-.7479;2.7418,2.2571,.0304;6.1454,4.8028,1.4374;5.3665,6.6985,.0509;3.3353,6.4737,-1.3447;1.6933,4.2846,-1.6115;.9648,5.0083,-1.3107;1.9429,4.4366,-2.6408;1.2928,3.3007,-1.4832;5.0208,2.3063,1.6851;6.0071,2.0196,1.3854;5.0303,2.5922,2.7162;4.3529,1.4814,1.5499; g16 Output=mXy_rad_PhHabs_d.log nprocshared=12 mem=48GB chk=mXy_rad_PhHabs_d #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/5=1,10=4,11=1,18=20,26=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=2,72=12,74=-55,140=1/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 H abs from benzene 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 6 12 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 18 6 10 11 13 17 18 14 26 15 19 16 20 17 21 22 23 24 25 27 28 29 1.3931 1.3931 1.0836 1.3956 1.0841 1.3838 1.0846 1.3838 1.325 1.3957 1.0846 1.0841 1.3838 1.3838 1.325 1.3957 1.54 1.3931 1.0841 1.3931 1.0836 1.3956 1.0841 1.54 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 17 23 23 24 13 13 13 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 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 18 18 6 10 10 5 11 11 17 18 18 14 26 26 15 19 19 16 20 20 17 21 21 16 22 22 23 24 25 24 25 25 27 28 29 28 29 29 120.4136 119.7963 119.7901 120.0296 120.0547 119.9157 118.3717 120.7053 120.923 122.787 118.4956 118.7174 118.3596 120.9423 120.6981 120.0386 120.0563 119.9051 122.7838 118.7187 118.4974 118.3621 120.9453 120.6926 120.0393 119.9031 120.0575 120.4101 119.7898 119.8001 120.0326 120.059 119.9084 118.372 120.9259 120.7021 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 4 4 18 18 12 12 25 25 -1 -2 179.6681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3056 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 18 18 3 3 5 5 4 4 10 10 17 17 18 18 13 13 18 18 12 12 26 26 12 12 12 14 14 14 13 13 19 19 14 14 20 20 15 15 21 21 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 4 4 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 12 12 12 12 6 6 6 6 13 13 13 13 17 17 17 17 14 14 14 14 26 26 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 3 8 3 8 5 11 5 11 4 9 4 9 5 18 5 18 6 10 6 10 13 17 13 17 1 11 1 11 14 26 14 26 16 22 16 22 15 19 15 19 27 28 29 27 28 29 16 20 16 20 17 21 17 21 12 22 12 22 23 24 25 23 24 25 -0.0133 -179.9846 179.9774 0.0061 -0.0077 -179.9993 -179.9984 0.01 0.0319 -179.9543 -179.9968 0.017 -0.031 -179.9421 179.9552 0.0441 0.0105 179.995 179.9213 -0.0941 -87.4963 92.277 92.777 -87.4496 0.0092 -179.9991 -179.9753 0.0163 0.0052 -179.9893 179.9423 -0.0523 -0.03 179.973 -179.9672 0.0359 0.0191 -179.9817 -179.9863 0.0128 119.9677 -120.0323 -0.0323 -60.0267 59.9733 179.9733 -0.0182 179.9902 179.9826 -0.0089 -0.0071 -179.9974 179.9845 -0.0059 0.0305 -179.9726 -179.9791 0.0178 119.9916 -120.0084 -0.0084 -60.0053 59.9947 179.9947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. saddle point Step number 48 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03767 0.00010 0.00024 0.00074 0.00459 0.00711 0.01427 0.01588 0.01676 0.01686 0.01780 0.01835 0.01936 0.01953 0.02113 0.02367 0.02453 0.02466 0.02475 0.02664 0.02817 0.02890 0.02910 0.03322 0.05468 0.05775 0.05788 0.05819 0.05853 0.09090 0.10635 0.10788 0.10832 0.11337 0.11634 0.12039 0.12131 0.12274 0.12287 0.12301 0.14637 0.14673 0.14912 0.15321 0.15768 0.16433 0.18525 0.18546 0.18805 0.18985 0.19034 0.19205 0.20311 0.26697 0.28572 0.28668 0.28992 0.35926 0.35964 0.36193 0.36232 0.36276 0.36314 0.36497 0.36529 0.38813 0.38817 0.38997 0.39051 0.39486 0.39503 0.41526 0.41945 0.42511 0.42867 0.47406 0.47546 0.48242 0.48456 0.51903 0.52041 7.432214566e-13 0.00000000e+00 Linear search 1 2 0.00053332 0.00000014 0.00000008 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 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 2.63279 2.63280 2.04774 2.63760 2.04882 2.61487 2.05037 2.61493 2.52103 2.63772 2.05026 2.04884 2.62065 2.62124 2.49877 2.64395 2.84947 2.63019 2.05100 2.63071 2.04833 2.64340 2.05096 2.84952 2.06069 2.06598 2.06307 2.06287 2.06078 2.06615 2.10166 2.09076 2.09076 2.09451 2.09506 2.09361 2.06681 2.10669 2.10969 2.14213 2.06737 2.07368 2.06644 2.11011 2.10663 2.09481 2.09504 2.09333 2.17790 2.05378 2.05150 2.03870 2.11788 2.12650 2.10237 2.08495 2.09586 2.10630 2.08842 2.08846 2.10227 2.09579 2.08512 2.03881 2.11700 2.12729 1.93704 1.93113 1.93611 1.88688 1.89701 1.87370 1.93649 1.93696 1.93055 1.89755 1.87435 1.88598 3.14087 3.15210 0.00010 3.14149 -3.14143 -0.00004 0.00027 3.14157 -3.14138 -0.00009 -0.00032 3.14057 3.14147 -0.00082 0.00018 3.14072 -3.14071 -0.00017 0.00018 -3.14147 -3.14035 0.00118 -1.90555 1.22785 1.23507 -1.91471 -0.00041 3.14148 3.14125 -0.00005 -0.00181 3.12431 3.13650 -0.02056 -0.00279 3.12539 -3.14111 -0.01293 0.00439 -3.13808 -3.12165 0.01906 0.77668 2.88840 -1.30161 -2.38116 -0.26944 1.82373 -0.00237 3.13947 3.14011 -0.00124 -0.00248 3.14095 3.13888 -0.00088 0.00489 -3.12320 -3.13853 0.01656 2.92662 -1.26183 0.81579 -0.22906 1.86566 -2.33990 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00011 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00040 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00004 -0.00000 -0.00001 0.00004 0.00003 0.00055 0.00017 0.00048 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00016 -0.00018 -0.00002 -0.00004 0.00016 0.00014 -0.00001 -0.00002 0.00001 0.00000 0.00104 0.00102 0.00105 0.00101 0.00100 0.00102 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00021 -0.00021 -0.00022 -0.00023 -0.00023 -0.00024 -0.00000 -0.00000 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 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00011 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00040 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00004 -0.00000 -0.00001 0.00004 0.00003 0.00055 0.00017 0.00048 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00016 -0.00018 -0.00002 -0.00004 0.00016 0.00014 -0.00001 -0.00002 0.00001 0.00000 0.00104 0.00102 0.00105 0.00101 0.00100 0.00102 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00021 -0.00021 -0.00022 -0.00023 -0.00023 -0.00024 2.63279 2.63280 2.04774 2.63760 2.04881 2.61487 2.05037 2.61493 2.52103 2.63772 2.05026 2.04884 2.62066 2.62123 2.49876 2.64394 2.84947 2.63020 2.05100 2.63070 2.04833 2.64341 2.05096 2.84952 2.06069 2.06598 2.06307 2.06288 2.06077 2.06615 2.10167 2.09076 2.09076 2.09451 2.09506 2.09362 2.06681 2.10670 2.10968 2.14214 2.06726 2.07379 2.06643 2.11012 2.10663 2.09482 2.09504 2.09333 2.17791 2.05378 2.05150 2.03870 2.11785 2.12653 2.10237 2.08496 2.09586 2.10631 2.08842 2.08846 2.10227 2.09579 2.08513 2.03881 2.11699 2.12731 1.93704 1.93114 1.93610 1.88688 1.89702 1.87370 1.93651 1.93693 1.93058 1.89755 1.87432 1.88600 3.14090 3.15251 0.00010 3.14150 -3.14143 -0.00004 0.00027 3.14157 -3.14138 -0.00008 -0.00033 3.14056 3.14146 -0.00083 0.00019 3.14069 -3.14070 -0.00021 0.00018 -3.14149 -3.14031 0.00121 -1.90501 1.22803 1.23555 -1.91461 -0.00041 3.14148 3.14126 -0.00004 -0.00179 3.12431 3.13635 -0.02074 -0.00281 3.12535 -3.14095 -0.01279 0.00437 -3.13810 -3.12165 0.01906 0.77772 2.88943 -1.30057 -2.38015 -0.26844 1.82475 -0.00236 3.13947 3.14012 -0.00124 -0.00248 3.14095 3.13888 -0.00088 0.00491 -3.12317 -3.13851 0.01660 2.92641 -1.26204 0.81557 -0.22930 1.86543 -2.34014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001660 0.000533 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.524752e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 12 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 18 6 10 11 13 17 18 14 26 15 19 16 20 17 21 22 23 24 25 27 28 29 1.3932 1.3932 1.0836 1.3958 1.0842 1.3837 1.085 1.3838 1.3341 1.3958 1.085 1.0842 1.3868 1.3871 1.3223 1.3991 1.5079 1.3918 1.0853 1.3921 1.0839 1.3988 1.0853 1.5079 1.0905 1.0933 1.0917 1.0916 1.0905 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 17 23 23 24 13 13 13 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 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 18 18 6 10 10 5 11 11 17 18 18 14 26 26 15 19 19 16 20 20 17 21 21 16 22 22 23 24 25 24 25 25 27 28 29 28 29 29 120.4165 119.7919 119.7916 120.0068 120.0381 119.9551 118.4192 120.7045 120.8763 122.7352 118.4516 118.8132 118.3983 120.9005 120.7012 120.0239 120.0372 119.9389 124.7846 117.673 117.5422 116.8091 121.3455 121.8393 120.457 119.459 120.084 120.6823 119.6577 119.6599 120.4511 120.0799 119.4689 116.8151 121.2954 121.8848 110.9842 110.6455 110.9309 108.1103 108.6908 107.3554 110.9529 110.9797 110.6125 108.7214 107.3922 108.0587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 4 18 12 25 -1 179.9588 -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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 18 18 3 3 5 5 4 4 10 10 17 17 18 18 13 13 18 18 12 12 26 26 12 12 12 14 14 14 13 13 19 19 14 14 20 20 15 15 21 21 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 4 4 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 12 12 12 12 6 6 6 6 13 13 13 13 17 17 17 17 14 14 14 14 26 26 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 3 8 3 8 5 11 5 11 4 9 4 9 5 18 5 18 6 10 6 10 13 17 13 17 1 11 1 11 14 26 14 26 16 22 16 22 15 19 15 19 27 28 29 27 28 29 16 20 16 20 17 21 17 21 12 22 12 22 23 24 25 23 24 0.0058 179.9941 -179.9907 -0.0025 0.0156 179.9984 -179.9878 -0.005 -0.0186 179.9412 179.9931 -0.047 0.0106 179.95 -179.9492 -0.0097 0.0104 -179.9931 -179.9288 0.0676 -109.1801 70.3508 70.7641 -109.705 -0.0234 179.9937 179.9801 -0.0028 -0.104 179.0098 179.7083 -1.178 -0.1598 179.0718 -179.9723 -0.7407 0.2514 -179.7988 -178.8576 1.0922 44.5006 165.4934 -74.577 -136.4305 -15.4377 104.4919 -0.1355 179.8782 179.915 -0.0713 -0.1419 179.9634 179.8443 -0.0503 0.2805 -178.9463 -179.8243 0.949 167.6832 -72.2977 46.7411 -13.1244 106.8946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Matrix inversion 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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4.659188 6.094580 5.517867 3.908891 3.706222 5.375330 2.753580 2.154662 3.340371 4.509482 4.815946 4.106594 2.601503 3.637614 5.434363 5.882032 5.117702 6.103897 5.192374 5.174960 1.091625 0.000000 6.814981 6.502432 5.444710 4.627708 5.043023 6.171245 7.775447 7.283674 5.521356 4.799876 6.752904 3.411381 2.154156 2.658381 4.042152 4.832660 4.602924 3.837746 2.425258 4.726460 5.898616 5.924547 6.749752 6.193454 6.114913 1.090516 1.773429 0.000000 5.671301 5.639474 4.698654 3.584774 3.621351 4.783099 6.627666 6.578359 5.088401 3.167775 5.237416 2.939280 2.151725 3.160745 4.370785 4.801355 4.232611 2.990936 3.348508 5.233783 5.864759 5.340710 6.218442 5.751069 5.224985 1.093361 1.760854 1.767452 0.000000 1.3464106 0.3581176 0.3100398 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 0.7627 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 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. 8993 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6442450944 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 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= 0. 84 vectors produced by pass 0 Test12= 3.98D-14 1.11D-09 XBig12= 5.16D-01 1.35D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.98D-14 1.11D-09 XBig12= 2.72D-02 4.27D-02. 84 vectors produced by pass 2 Test12= 3.98D-14 1.11D-09 XBig12= 6.67D-04 5.46D-03. 84 vectors produced by pass 3 Test12= 3.98D-14 1.11D-09 XBig12= 5.60D-06 5.11D-04. 84 vectors produced by pass 4 Test12= 3.98D-14 1.11D-09 XBig12= 7.18D-08 7.26D-05. 84 vectors produced by pass 5 Test12= 3.98D-14 1.11D-09 XBig12= 6.93D-10 3.66D-06. 84 vectors produced by pass 6 Test12= 3.98D-14 1.11D-09 XBig12= 4.10D-12 2.64D-07. 46 vectors produced by pass 7 Test12= 3.98D-14 1.11D-09 XBig12= 2.71D-14 1.88D-08. 2 vectors produced by pass 8 Test12= 3.98D-14 1.11D-09 XBig12= 1.98D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 636 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 201.644 27.337 230.978 3.031 -1.043 179.706 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 -0.00425 0.02398 0.00090 0.33689 0.00118 0.02413 0.00060 0.00166 0.00517 0.00519 0.00166 0.31926 0.00383 0.02429 -0.00436 0.02425 0.00360 -0.03545 0.00174 0.00065 0.00173 0.00850 -0.00069 -0.00069 -0.00019 0.00859 -0.00069 -0.00068 -0.00019 -4.77271 26.96291 1.01583 378.72566 1.32278 27.12384 2.67246 7.40317 23.10398 23.19224 7.43470 358.91099 4.30659 27.30253 -4.90324 27.25722 4.05019 -158.47060 7.79163 2.91583 7.73325 9.55436 -3.08748 -3.07200 -0.83257 9.65789 -3.07835 -3.05274 -0.85101 -1.70302 9.62104 0.36247 135.13873 0.47200 9.67846 0.95360 2.64163 8.24407 8.27557 2.65289 128.06837 1.53670 9.74222 -1.74960 9.72605 1.44521 -56.54625 2.78025 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0.0288 -3.032 -0.838 3.87 -1.082 -0.299 1.381 -1.011 -0.279 1.291 6 C 13 0.624 -0.3827 0.6813 -0.5929 0.3361 0.7318 0.5091 0.8605 0.0172 -0.0017 6.0E-4 0.0012 -0.927 0.305 0.622 -0.331 0.109 0.222 -0.309 0.102 0.208 7 H 1 0.6257 -0.3815 0.6805 0.7778 0.3722 -0.5065 -0.06 0.8462 0.5296 -0.0034 -0.0028 0.0061 -1.794 -1.486 3.28 -0.64 -0.53 1.17 -0.598 -0.496 1.094 8 H 1 0.6284 -0.3782 0.6798 0.6745 0.7002 -0.2339 -0.3875 0.6055 0.6951 -0.0085 -0.0059 0.0144 -4.511 -3.153 7.664 -1.61 -1.125 2.735 -1.505 -1.052 2.556 9 H 1 0.6258 -0.3781 0.6822 0.2826 0.9251 0.2536 0.727 -0.0341 -0.6858 -0.0084 -0.0059 0.0144 -4.506 -3.165 7.671 -1.608 -1.129 2.737 -1.503 -1.056 2.559 10 H 1 0.6246 -0.3835 0.6803 -0.0546 0.8475 0.528 0.779 0.3669 -0.5084 -0.0034 -0.0028 0.0062 -1.797 -1.489 3.286 -0.641 -0.531 1.173 -0.6 -0.497 1.096 11 H 1 0.6542 -0.3893 0.6485 -0.5598 0.3273 0.7612 0.5086 0.861 0.0038 -0.3431 -0.2522 0.5953 -46.037 -33.842 79.879 -16.427 -12.076 28.503 -15.356 -11.289 26.645 12 C 13 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-0.000000834 -0.000016551 -0.000044423 -0.000008445 0.000159364 0.000099312 -0.000068543 0.000006720 0.000181972 0.000069507 -0.000023912 -0.000044118 0.000007346 0.003638034 0.006133193 0.000039737 0.006692956 -0.017497807 0.012427718 -0.001955189 0.002907432 -0.002673666 -0.000485088 -0.000803390 -0.000001047 0.003485814 -0.000322801 0.002689974 -0.018535255 -0.002532055 -0.012522343 0.000470161 0.000773962 0.000017763 0.000605943 -0.000514138 0.000666988 0.000151861 0.000269775 0.000001167 -0.000749329 0.000289392 -0.000669056 0.026557206 0.002247574 0.018600745 -0.011066921 0.009813424 0.002406013 0.001518496 0.002451736 -0.014715366 -0.006735069 -0.012135407 0.000250361 -0.010856461 0.024468976 -0.018508781 0.013946730 -0.004946318 -0.002401688 0.001373022 0.002419759 0.014726656 -0.007434940 -0.011784886 -0.000376235 0.026557206 0.007198870 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7629 0.7630 0.7630 0.7631 0.7631 0.7631 0.7631 0.7631 0.7630 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7630 0.7630 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7630 0.7630 0.7630 0.7631 0.7631 0.7631 0.7631 0.7631 0.7630 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 open 1 1 1 -542.310738733867 -542.310753664751 -0.000014930883 -542.310754310240 -0.000000645489 -542.310754406065 -0.000000095825 -542.310754424172 -0.000000018106 -542.310754425291 -0.000000001120 -542.310754425340 -0.000000000049 -542.310754425357 -0.000000000016 -542.310754425357 -0.000000000000 -542.310754425354 0.000000000003 -542.310754425 10 0.7631 5.399753232401e+02 -2.824890929368e+03 9.587322605466e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6442077295 LenY= 6441894525 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. 0.7631 (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 -0.00425 0.02423 0.00074 0.34128 0.00118 0.02444 0.00060 0.00166 0.00524 0.00527 0.00167 0.30063 0.00264 0.02423 -0.00401 0.02410 0.00251 -0.03535 0.00190 0.00061 0.00189 0.00935 -0.00031 -0.00079 -0.00044 0.00933 -0.00043 -0.00033 -0.00081 -4.77914 27.24243 0.83002 383.66083 1.32782 27.47865 2.66938 7.42955 23.40424 23.55162 7.46916 337.96618 2.97228 27.23418 -4.50896 27.08918 2.82542 -158.02255 8.49179 2.72625 8.46389 10.50906 -1.40770 -3.54209 -1.95675 10.49224 -1.90374 -1.47019 -3.64011 -1.70532 9.72078 0.29617 136.89972 0.47380 9.80507 0.95250 2.65105 8.35121 8.40380 2.66518 120.59474 1.06058 9.71783 -1.60891 9.66609 1.00818 -56.38638 3.03008 0.97280 3.02013 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4.36169 4.39078 4.44090 4.86284 4.86866 23.65891 23.71429 24.01725 24.01828 24.03937 24.06153 24.06792 24.08357 24.16517 24.16753 24.17456 24.18823 24.26851 24.27512 -1.05126481e-01 -1.85673331e-01 -4.47283546e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2672 -0.4719 -0.0114 0.5424 -85.0803 -80.6717 -79.8748 2.4076 1.0600 -0.5758 -3.2047 1.2039 2.0008 2.4076 1.0600 -0.5758 -709.1671 -578.9848 -5.1460 -220.3583 -185.9534 25.2129 -229.1125 -200.1120 -24.9427 13.0757 -5320.1444 -5587.0722 -732.1001 -2292.2111 45.3166 -2185.6709 -128.3482 -175.3165 36.1420 -1740.7178 -987.9780 -1101.0870 137.1007 -50.8055 -797.4408 0 -542.3107544 0.763097 0. 0.750136 9.249E-9 2.105E-6 -2.3826522,0.8950929,1.4875594,1.7899557,0.7880531,-0.4281209 C01 [X(C14H15)] -0.1051265 -0.1856733 -0.0044728 0.000003699 -0.000001266 -0.000000741 0.000003661 -0.000001204 -0.000001323 0.000002746 0.000000723 -0.000000076 -0.000001296 0.000000293 -0.000002070 0.000001019 -0.000000109 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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:.7376,-1.2778,-.0998;1.5585,-.9061,-1.1624;2.2464,.3077,-1.1217;2.089,1.1169,-.0103;1.2802,.7718,1.0581;.5969,-.4444,1.0078;.2053,-2.221,-.1349;1.6636,-1.5594,-2.0212;2.8894,.6078,-1.9424;1.1783,1.4293,1.9151;-.0435,-.7397,1.8313;3.4045,3.4236,.057;4.463,3.5382,.9456;5.15,4.757,.955;4.7647,5.7905,.106;3.6931,5.6299,-.7679;2.9865,4.4233,-.809;2.747,2.2767,.0297;5.9878,4.8923,1.6315;5.3048,6.7301,.1254;3.4007,6.4425,-1.4252;1.8359,4.206,-1.7591;1.5103,5.1487,-2.2001;2.1277,3.534,-2.5706;.9878,3.7482,-1.2463;4.8376,2.4069,1.8695;4.8393,1.4533,1.3382;5.8251,2.5677,2.3033;4.1173,2.3237,2.6879; Gaussian 16 GINC-NODE034 QSB14101 m-xylyl 2-radical H abs from benzene 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:.7376,-1.2778,-.0998;1.5585,-.9061,-1.1624;2.2464,.3077,-1.1217;2.089,1.1169,-.0103;1.2802,.7718,1.0581;.5969,-.4444,1.0078;.2053,-2.221,-.1349;1.6636,-1.5594,-2.0212;2.8894,.6078,-1.9424;1.1783,1.4293,1.9151;-.0435,-.7397,1.8313;3.4045,3.4236,.057;4.463,3.5382,.9456;5.15,4.757,.955;4.7647,5.7905,.106;3.6931,5.6299,-.7679;2.9865,4.4233,-.809;2.747,2.2767,.0297;5.9878,4.8923,1.6315;5.3048,6.7301,.1254;3.4007,6.4425,-1.4252;1.8359,4.206,-1.7591;1.5103,5.1487,-2.2001;2.1277,3.534,-2.5706;.9878,3.7482,-1.2463;4.8376,2.4069,1.8695;4.8393,1.4533,1.3382;5.8251,2.5677,2.3033;4.1173,2.3237,2.6879; m-xylyl 2-radical H abs from benzene 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_PhHabs_d.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 6 12 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 18 6 10 11 13 17 18 14 26 15 19 16 20 17 21 22 23 24 25 27 28 29 1.3932 1.3932 1.0836 1.3958 1.0842 1.3837 1.085 1.3838 1.3341 1.3958 1.085 1.0842 1.3868 1.3871 1.3223 1.3991 1.5079 1.3918 1.0853 1.3921 1.0839 1.3988 1.0853 1.5079 1.0905 1.0933 1.0917 1.0916 1.0905 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 17 17 17 23 23 24 13 13 13 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 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 18 18 6 10 10 5 11 11 17 18 18 14 26 26 15 19 19 16 20 20 17 21 21 16 22 22 23 24 25 24 25 25 27 28 29 28 29 29 120.4165 119.7919 119.7916 120.0068 120.0381 119.9551 118.4192 120.7045 120.8763 122.7352 118.4516 118.8132 118.3983 120.9005 120.7012 120.0239 120.0372 119.9389 124.7846 117.673 117.5422 116.8091 121.3455 121.8393 120.457 119.459 120.084 120.6823 119.6577 119.6599 120.4511 120.0799 119.4689 116.8151 121.2954 121.8848 110.9842 110.6455 110.9309 108.1103 108.6908 107.3554 110.9529 110.9797 110.6125 108.7214 107.3922 108.0587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 4 4 18 18 12 12 25 25 -1 -2 179.9588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6022 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 18 18 3 3 5 5 4 4 10 10 17 17 18 18 13 13 18 18 12 12 26 26 12 12 12 14 14 14 13 13 19 19 14 14 20 20 15 15 21 21 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 4 4 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 12 12 12 12 6 6 6 6 13 13 13 13 17 17 17 17 14 14 14 14 26 26 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 3 8 3 8 5 11 5 11 4 9 4 9 5 18 5 18 6 10 6 10 13 17 13 17 1 11 1 11 14 26 14 26 16 22 16 22 15 19 15 19 27 28 29 27 28 29 16 20 16 20 17 21 17 21 12 22 12 22 23 24 25 23 24 25 0.0058 179.9941 -179.9907 -0.0025 0.0156 179.9984 -179.9878 -0.005 -0.0186 179.9412 179.9931 -0.047 0.0106 179.95 -179.9492 -0.0097 0.0104 -179.9931 -179.9288 0.0676 -109.1801 70.3508 70.7641 -109.705 -0.0234 179.9937 179.9801 -0.0028 -0.104 179.0098 179.7083 -1.178 -0.1598 179.0718 -179.9723 -0.7407 0.2514 -179.7988 -178.8576 1.0922 44.5006 165.4934 -74.577 -136.4305 -15.4377 104.4919 -0.1355 179.8782 179.915 -0.0713 -0.1419 179.9634 179.8443 -0.0503 0.2805 -178.9463 -179.8243 0.949 167.6832 -72.2977 46.7411 -13.1244 106.8946 -134.0665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03833 0.00009 0.00018 0.00078 0.00450 0.00650 0.01298 0.01567 0.01652 0.01660 0.01754 0.01768 0.01890 0.01965 0.02024 0.02344 0.02393 0.02465 0.02490 0.02614 0.02776 0.02841 0.02870 0.02902 0.05278 0.05603 0.05610 0.05755 0.05771 0.07510 0.10624 0.10808 0.10905 0.11330 0.11734 0.12038 0.12135 0.12222 0.12256 0.12258 0.14447 0.14474 0.14542 0.14561 0.15447 0.16457 0.17429 0.18553 0.18646 0.18894 0.18993 0.19194 0.19742 0.26675 0.28003 0.31842 0.31949 0.33940 0.33948 0.34514 0.34519 0.35085 0.35107 0.35874 0.35900 0.36016 0.36041 0.36278 0.36307 0.36404 0.36517 0.41485 0.41907 0.41967 0.42581 0.46932 0.47357 0.48048 0.48224 0.51535 0.51914 R9 R15 A19 A10 A22 1 -0.71156 0.68979 0.05591 -0.05459 -0.03318 A34 A7 A13 A11 A21 Angle between quadratic step and forces= 83.10 degrees. 1 2 0.00106283 0.00000076 0.00000065 0.00000001 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 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 2.63279 2.63280 2.04774 2.63760 2.04882 2.61487 2.05037 2.61493 2.52103 2.63772 2.05026 2.04884 2.62065 2.62124 2.49877 2.64395 2.84947 2.63019 2.05100 2.63071 2.04833 2.64340 2.05096 2.84952 2.06069 2.06598 2.06307 2.06287 2.06078 2.06615 2.10166 2.09076 2.09076 2.09451 2.09506 2.09361 2.06681 2.10669 2.10969 2.14213 2.06737 2.07368 2.06644 2.11011 2.10663 2.09481 2.09504 2.09333 2.17790 2.05378 2.05150 2.03870 2.11788 2.12650 2.10237 2.08495 2.09586 2.10630 2.08842 2.08846 2.10227 2.09579 2.08512 2.03881 2.11700 2.12729 1.93704 1.93113 1.93611 1.88688 1.89701 1.87370 1.93649 1.93696 1.93055 1.89755 1.87435 1.88598 3.14087 3.15210 0.00010 3.14149 -3.14143 -0.00004 0.00027 3.14157 -3.14138 -0.00009 -0.00032 3.14057 3.14147 -0.00082 0.00018 3.14072 -3.14071 -0.00017 0.00018 -3.14147 -3.14035 0.00118 -1.90555 1.22785 1.23507 -1.91471 -0.00041 3.14148 3.14125 -0.00005 -0.00181 3.12431 3.13650 -0.02056 -0.00279 3.12539 -3.14111 -0.01293 0.00439 -3.13808 -3.12165 0.01906 0.77668 2.88840 -1.30161 -2.38116 -0.26944 1.82373 -0.00237 3.13947 3.14011 -0.00124 -0.00248 3.14095 3.13888 -0.00088 0.00489 -3.12320 -3.13853 0.01656 2.92662 -1.26183 0.81579 -0.22906 1.86566 -2.33990 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00018 0.00018 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00006 0.00007 -0.00000 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 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00006 -0.00010 0.00062 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00096 0.00044 0.00101 0.00050 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00010 -0.00019 -0.00014 -0.00004 -0.00010 0.00019 0.00014 -0.00003 -0.00004 -0.00008 -0.00010 0.00270 0.00265 0.00274 0.00276 0.00271 0.00280 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00008 0.00004 0.00009 -0.00107 -0.00109 -0.00109 -0.00113 -0.00115 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00018 0.00018 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00006 0.00007 -0.00000 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 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00006 -0.00010 0.00062 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00096 0.00044 0.00101 0.00050 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00010 -0.00019 -0.00014 -0.00004 -0.00010 0.00019 0.00014 -0.00003 -0.00004 -0.00008 -0.00010 0.00270 0.00265 0.00274 0.00276 0.00271 0.00280 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00008 0.00004 0.00009 -0.00107 -0.00109 -0.00109 -0.00113 -0.00115 -0.00115 2.63279 2.63279 2.04774 2.63759 2.04882 2.61487 2.05037 2.61493 2.52103 2.63772 2.05026 2.04884 2.62067 2.62121 2.49875 2.64392 2.84947 2.63022 2.05099 2.63069 2.04833 2.64343 2.05096 2.84952 2.06069 2.06599 2.06307 2.06289 2.06077 2.06614 2.10167 2.09076 2.09076 2.09451 2.09506 2.09362 2.06681 2.10670 2.10967 2.14214 2.06719 2.07386 2.06643 2.11013 2.10663 2.09482 2.09504 2.09333 2.17791 2.05380 2.05147 2.03870 2.11782 2.12656 2.10237 2.08496 2.09586 2.10631 2.08842 2.08846 2.10226 2.09580 2.08512 2.03881 2.11700 2.12729 1.93704 1.93113 1.93611 1.88686 1.89704 1.87371 1.93648 1.93694 1.93059 1.89753 1.87430 1.88604 3.14077 3.15272 0.00010 3.14150 -3.14143 -0.00004 0.00027 3.14156 -3.14138 -0.00008 -0.00032 3.14058 3.14147 -0.00082 0.00018 3.14073 -3.14072 -0.00016 0.00019 -3.14147 -3.14036 0.00116 -1.90460 1.22830 1.23608 -1.91421 -0.00041 3.14148 3.14125 -0.00005 -0.00177 3.12441 3.13631 -0.02070 -0.00283 3.12529 -3.14091 -0.01279 0.00436 -3.13813 -3.12173 0.01896 0.77938 2.89106 -1.29887 -2.37841 -0.26673 1.82652 -0.00236 3.13945 3.14014 -0.00124 -0.00248 3.14093 3.13889 -0.00088 0.00492 -3.12312 -3.13849 0.01666 2.92556 -1.26293 0.81469 -0.23019 1.86451 -2.34106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.004706 0.001063 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.163301e-09 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.393211 0.000000 2.415399 1.395756 0.000000 2.751068 2.387713 1.383730 0.000000 2.415667 2.796998 2.429060 1.383760 0.000000 1.393216 2.418165 2.796602 2.387535 1.395819 0.000000 1.083618 2.148364 3.396099 3.834686 3.396308 2.148365 0.000000 2.151450 1.084186 2.152858 3.374493 3.881178 3.399437 2.474327 0.000000 3.403088 2.161463 1.085009 2.152418 3.408773 3.881575 4.298074 2.491138 0.000000 3.403218 3.881917 3.408882 2.152652 1.084953 2.161439 4.298098 4.966103 4.299162 0.000000 2.151457 3.399443 3.880796 3.374290 2.152755 1.084201 2.474318 4.292807 4.965775 2.490861 0.000000 5.407348 4.862203 3.526962 2.656329 3.542221 4.873171 6.490958 5.672739 3.491627 3.519294 5.689446 0.000000 6.177738 5.712410 4.429819 3.523129 4.218567 5.550789 7.243148 6.528722 4.405000 4.021968 6.276402 1.386790 0.000000 7.549794 7.032266 5.704364 4.853021 5.555918 6.912838 8.621446 7.804452 5.542624 5.269642 7.612726 2.372956 1.399117 0.000000 8.137572 7.532174 6.157180 5.386648 6.183565 7.553643 9.221158 8.256118 5.879892 5.929142 8.290889 2.730363 2.422584 1.391836 0.000000 7.542955 6.887031 5.526652 4.849145 5.723430 7.045261 8.613964 7.574644 5.219777 5.582723 7.828719 2.373050 2.811415 2.419215 1.392112 0.000000 6.169470 5.528724 4.193319 3.517944 4.442006 5.718842 7.234320 6.245981 3.981416 4.433272 6.542813 1.387098 2.458057 2.811282 2.422503 1.398829 0.000000 4.085133 3.600543 2.335246 1.334071 2.339647 3.603279 5.168751 4.482831 2.587427 2.594833 4.486755 1.322294 2.318387 3.575232 4.052654 3.574226 2.317053 0.000000 8.284404 7.813219 6.526648 5.670111 6.282497 7.611237 9.335747 8.582882 6.381999 5.933281 8.254459 3.362968 2.151537 1.085341 2.151656 3.400983 3.896600 4.462062 0.000000 9.221471 8.602631 7.221975 6.470572 7.250488 8.626467 10.305047 9.304972 6.898721 6.951900 9.344089 3.814294 3.401416 2.145957 1.083931 2.146228 3.401325 5.136585 2.472235 0.000000 8.273483 7.580549 6.249841 5.664336 6.543738 7.823642 9.323630 8.209926 5.879783 6.420902 8.605256 3.363136 3.896714 3.400893 2.151845 1.085321 2.151368 4.460719 4.294135 2.472469 0.000000 5.833628 5.154318 3.971386 3.558815 4.476546 5.551299 6.826604 5.773951 3.753684 4.652067 6.393966 2.524039 3.829219 4.318841 3.816686 2.541417 1.507899 2.784275 5.404158 4.685687 2.749847 0.000000 6.804937 6.143268 5.013998 4.624452 5.461319 6.512060 7.763954 6.712217 4.752610 5.556804 7.303334 3.414433 4.605168 4.832679 4.039972 2.654662 2.154199 3.840542 5.898689 4.723073 2.418234 1.090468 0.000000 5.584868 4.692791 3.538790 3.521281 4.638535 5.565627 6.538199 5.143982 3.088251 5.045023 6.508114 2.923450 4.221046 4.801977 4.382881 3.176861 2.152091 2.954002 5.865358 5.251402 3.375090 1.093269 1.767915 0.000000 5.161147 4.689960 3.665657 3.108753 3.775562 4.776137 6.121953 5.406319 3.736662 3.925241 5.538596 2.764845 4.114059 4.815238 4.501633 3.329852 2.154492 2.624562 5.881349 5.423080 3.621179 1.091731 1.773137 1.760450 0.000000 5.853528 5.560602 4.479709 3.571026 3.998385 5.182193 6.847789 6.398667 4.643561 3.787829 5.807508 2.524369 1.507872 2.541081 3.816290 4.318944 3.829682 2.787848 2.749036 4.685108 5.404244 5.041146 5.928698 5.322399 5.131051 0.000000 5.133213 4.752174 3.753192 3.081507 3.634618 4.659188 6.094580 5.517867 3.908891 3.706222 5.375330 2.753580 2.154662 3.340371 4.509482 4.815946 4.106594 2.601503 3.637614 5.434363 5.882032 5.117702 6.103897 5.192374 5.174960 1.091625 0.000000 6.814981 6.502432 5.444710 4.627708 5.043023 6.171245 7.775447 7.283674 5.521356 4.799876 6.752904 3.411381 2.154156 2.658381 4.042152 4.832660 4.602924 3.837746 2.425258 4.726460 5.898616 5.924547 6.749752 6.193454 6.114913 1.090516 1.773429 0.000000 5.671301 5.639474 4.698654 3.584774 3.621351 4.783099 6.627666 6.578359 5.088401 3.167775 5.237416 2.939280 2.151725 3.160745 4.370785 4.801355 4.232611 2.990936 3.348508 5.233783 5.864759 5.340710 6.218442 5.751069 5.224985 1.093361 1.760854 1.767452 0.000000 1.3464106 0.3581176 0.3100398 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 -542.310754425352 -542.310754425 1 0.7631 5.399753233120e+02 -2.824890930887e+03 9.587322619930e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6442077295 LenY= 6441894525 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. 0.7631 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. 8993 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 6442450944 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 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= 2.39D+02 4.19D+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= 2.18D+01 6.93D-01. 87 vectors produced by pass 2 Test12= 3.97D-14 1.11D-09 XBig12= 3.00D-01 6.05D-02. 87 vectors produced by pass 3 Test12= 3.97D-14 1.11D-09 XBig12= 2.44D-03 6.42D-03. 87 vectors produced by pass 4 Test12= 3.97D-14 1.11D-09 XBig12= 2.32D-05 7.01D-04. 87 vectors produced by pass 5 Test12= 3.97D-14 1.11D-09 XBig12= 2.23D-07 3.96D-05. 84 vectors produced by pass 6 Test12= 3.97D-14 1.11D-09 XBig12= 1.53D-09 3.31D-06. 40 vectors produced by pass 7 Test12= 3.97D-14 1.11D-09 XBig12= 9.44D-12 2.15D-07. 3 vectors produced by pass 8 Test12= 3.97D-14 1.11D-09 XBig12= 6.65D-14 1.60D-08. 3 vectors produced by pass 9 Test12= 3.97D-14 1.11D-09 XBig12= 5.14D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 652 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.360 49.510 237.136 13.074 -5.153 178.459 187.126 36.472 230.052 7.736 -3.252 199.851 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 -0.00425 0.02423 0.00074 0.34128 0.00118 0.02444 0.00060 0.00166 0.00524 0.00527 0.00167 0.30063 0.00264 0.02423 -0.00401 0.02410 0.00251 -0.03535 0.00190 0.00061 0.00189 0.00935 -0.00031 -0.00079 -0.00044 0.00933 -0.00043 -0.00033 -0.00081 -4.77915 27.24243 0.83001 383.66083 1.32783 27.47866 2.66938 7.42955 23.40424 23.55162 7.46916 337.96618 2.97228 27.23418 -4.50896 27.08918 2.82542 -158.02255 8.49179 2.72625 8.46389 10.50907 -1.40770 -3.54210 -1.95675 10.49224 -1.90374 -1.47018 -3.64011 -1.70532 9.72078 0.29617 136.89973 0.47380 9.80507 0.95250 2.65105 8.35121 8.40380 2.66518 120.59474 1.06058 9.71783 -1.60891 9.66609 1.00818 -56.38638 3.03008 0.97279 3.02013 3.74990 -0.50230 -1.26391 -0.69822 3.74389 -0.67930 -0.52460 -1.29888 -1.59415 9.08710 0.27686 127.97548 0.44292 9.16589 0.89041 2.47823 7.80681 7.85597 2.49144 112.73338 0.99145 9.08434 -1.50403 9.03598 0.94246 -52.71065 2.83256 0.90938 2.82325 3.50545 -0.46956 -1.18152 -0.65270 3.49983 -0.63502 -0.49040 -1.21421 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 -0.012105 -0.002120 -0.040157 -0.063100 -0.009562 0.001354 -0.000677 -0.003106 -0.006550 -0.001615 0.000398 -0.075043 0.019367 0.000137 -0.003141 -0.007286 -0.028502 -0.031435 0.002416 -0.000193 -0.003025 0.004303 -0.001085 -0.003540 0.003107 -0.003609 0.003043 0.002261 -0.002190 0.009385 0.020862 0.019260 0.395556 -0.006775 0.018059 0.000552 0.002123 -0.001991 -0.006268 -0.000866 0.375345 -0.009345 0.014736 0.012793 0.022285 0.040180 0.154092 -0.001777 0.000813 0.003896 -0.006010 0.001203 -0.002171 -0.000806 0.002084 -0.000950 -0.002157 -0.003524 0.002721 -0.018741 0.020896 -0.332455 0.016338 -0.019413 0.000125 0.000983 0.008541 0.007883 0.000468 -0.300303 -0.010022 -0.014873 -0.009652 -0.014999 -0.011678 -0.122657 -0.000639 -0.000621 -0.000871 0.001707 -0.000118 0.005711 -0.002302 0.001525 -0.002094 -0.000103 0.005714 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 0.018841 0.014835 0.018277 0.378302 0.038263 0.017247 0.001073 0.000641 -0.001119 0.002015 0.002909 0.388071 0.029310 0.021401 0.012926 0.017038 0.002189 0.157002 0.002631 0.000825 -0.000472 -0.000334 -0.001938 -0.000553 -0.003728 -0.004779 -0.003641 -0.000128 0.000208 -0.014177 0.008257 -0.016688 0.047030 -0.050636 0.004273 -0.000781 0.000185 -0.004565 -0.010030 -0.003673 -0.032571 0.056605 -0.004895 0.018058 -0.007491 0.028244 0.004228 0.003948 0.001022 0.000675 0.014805 0.002458 0.003035 0.005065 0.010859 0.006327 0.004018 0.003557 0.008662 0.001905 0.050183 0.008043 -0.012185 -0.005434 0.000481 0.004550 0.008710 -0.001289 -0.002526 0.037909 -0.000240 0.006619 -0.009763 0.002368 -0.047261 0.008263 0.001450 -0.000551 -0.004000 -0.004224 -0.003209 -0.002642 -0.004094 -0.010793 -0.002449 -0.000602 -0.001467 0.7749 -0.4538 0.4399 -0.3978 0.1907 0.8974 0.4912 0.8705 0.0327 -0.0312 0.0108 0.0203 -4.185 1.455 2.73 -1.493 0.519 0.974 -1.396 0.485 0.911 1 C 13 -0.4402 0.1112 0.891 0.7741 -0.4558 0.4393 0.455 0.8831 0.1145 -0.0226 -0.0062 0.0288 -3.03 -0.828 3.858 -1.081 -0.295 1.377 -1.011 -0.276 1.287 2 C 13 0.7743 -0.4549 0.4399 0.6327 0.5469 -0.5482 0.0088 0.7028 0.7113 -0.0604 -0.0099 0.0703 -8.102 -1.329 9.43 -2.891 -0.474 3.365 -2.702 -0.443 3.146 3 C 13 -0.3977 0.1917 0.8973 0.7747 -0.4539 0.4403 0.4916 0.8702 0.032 -0.3516 -0.258 0.6096 -47.179 -34.62 81.799 -16.835 -12.353 29.188 -15.737 -11.548 27.285 4 C 13 0.776 -0.4526 0.4393 0.1223 0.7912 0.5992 -0.6188 -0.4112 0.6693 -0.0605 -0.0101 0.0706 -8.125 -1.354 9.479 -2.899 -0.483 3.382 -2.71 -0.452 3.162 5 C 13 -0.3515 0.2682 0.8969 0.7762 -0.4521 0.4394 0.5234 0.8507 -0.0493 -0.0227 -0.0063 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