Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 171 (5D, 7F) def2SVP 24 24 C2[C2(CH),X(C8H8)] C2[C2(CH),X(C8H8)] RB3LYP def2SVP FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq em=gd3bj B3LYP/def2SVP 108.0963 1 1 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3377;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3377;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Wentao/benchmark(3)/benchmark/Try/redo/em=gd3bj B3LYP/newTS_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq em=gd3bj B3L 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,6=20,8=10,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0835 1.3763 1.3763 1.0839 1.4823 1.0839 1.4823 1.0816 1.4849 1.3269 1.0844 1.5588 1.0798 1.5588 1.0816 1.3269 1.4849 1.0798 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 119.0436 119.0436 121.9127 120.4909 122.2203 117.2177 120.4909 122.2203 117.2177 118.5619 121.9316 119.4954 116.8313 112.3082 89.3602 114.0278 110.3985 111.3317 125.1488 117.1906 117.6366 121.9316 118.5619 119.4954 117.1906 117.6366 125.1488 89.3602 116.8313 112.3082 110.3985 111.3317 114.0278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17 16.6845 -160.1622 -163.3155 19.8378 16.6845 -160.1622 -163.3155 19.8378 25.4217 159.9097 -87.2205 -151.5229 -17.0349 95.8349 -87.2205 25.4217 159.9097 95.8349 -151.5229 -17.0349 123.3612 -10.3677 -136.5749 -57.8232 168.448 42.2408 -6.3905 171.783 174.8352 -6.9913 83.2541 -98.4316 -35.2643 143.0499 -162.9693 15.345 83.2541 -35.2643 -162.9693 -98.4316 143.0499 15.345 171.783 -6.3905 -6.9913 174.8352 123.3612 -136.5749 -10.3677 -57.8232 42.2408 168.448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 92 88 A B 87 84 A B 288 180 427.5445938185 10 3.24e+00 60 F Berny optimization. saddle point Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00960 0.01174 0.01319 0.01386 0.01516 0.01737 0.01956 0.02034 0.02107 0.02659 0.03605 0.03822 0.04986 0.05064 0.05968 0.07166 0.09256 0.09860 0.10274 0.10810 0.11049 0.11111 0.11814 0.12193 0.12267 0.16101 0.16504 0.17936 0.19905 0.23901 0.25898 0.28726 0.31327 0.36072 0.37301 0.37303 0.37930 0.38017 0.38051 0.38433 0.38477 0.38877 0.38899 0.43967 0.45416 0.52241 0.63442 D4 D8 D2 D6 D3 1 -0.25384 0.25384 -0.22514 0.22514 -0.20814 D7 D9 D16 A15 A28 1 2 0.00008091 0.00000000 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.06786 2.62289 2.62289 2.06875 2.81787 2.06875 2.81787 2.06414 2.83329 2.52919 2.06929 2.95745 2.06170 2.95745 2.06414 2.52919 2.83329 2.06170 2.06929 2.07440 2.07440 2.13438 2.09528 2.13659 2.05088 2.09528 2.13659 2.05088 2.07176 2.13003 2.08094 2.03573 1.95060 1.60263 1.98123 1.91870 1.93985 2.18312 2.04334 2.05671 2.13003 2.07176 2.08094 2.04334 2.05671 2.18312 1.60263 2.03573 1.95060 1.91870 1.93985 1.98123 0.28227 -2.82715 -2.85933 0.31444 0.28227 -2.82715 -2.85933 0.31444 0.49942 2.81917 -1.48026 -2.61077 -0.29102 1.69273 -1.48026 0.49942 2.81917 1.69273 -2.61077 -0.29102 2.12766 -0.17816 -2.36313 -1.04546 2.93191 0.74694 -0.12261 3.01210 3.05160 -0.09687 1.43041 -1.71755 -0.65102 2.48420 -2.85950 0.27572 1.43041 -0.65102 -2.85950 -1.71755 2.48420 0.27572 3.01210 -0.12261 -0.09687 3.05160 2.12766 -2.36313 -0.17816 -1.04546 0.74694 2.93191 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00012 0.00002 0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00012 0.00002 0.00002 0.00003 0.00001 0.00002 0.00008 0.00010 0.00008 0.00010 0.00008 0.00010 0.00008 0.00010 -0.00017 -0.00010 -0.00014 -0.00015 -0.00008 -0.00012 -0.00014 -0.00017 -0.00010 -0.00012 -0.00015 -0.00008 0.00005 -0.00002 -0.00006 0.00008 0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00003 0.00007 0.00005 0.00002 0.00001 0.00005 0.00007 0.00002 0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00006 -0.00002 0.00008 -0.00004 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00012 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00012 0.00002 0.00002 0.00003 0.00000 0.00002 0.00007 0.00010 0.00007 0.00010 0.00007 0.00010 0.00007 0.00010 -0.00016 -0.00009 -0.00014 -0.00014 -0.00007 -0.00011 -0.00014 -0.00016 -0.00009 -0.00011 -0.00014 -0.00007 0.00005 -0.00002 -0.00007 0.00007 -0.00001 -0.00005 0.00001 -0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00007 0.00006 0.00002 0.00001 0.00004 0.00007 0.00002 0.00004 0.00006 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00005 -0.00007 -0.00002 0.00007 -0.00005 -0.00001 2.06783 2.62286 2.62286 2.06872 2.81785 2.06872 2.81785 2.06412 2.83323 2.52916 2.06926 2.95743 2.06168 2.95743 2.06412 2.52916 2.83323 2.06168 2.06926 2.07440 2.07440 2.13438 2.09531 2.13656 2.05088 2.09531 2.13656 2.05088 2.07177 2.13002 2.08095 2.03574 1.95062 1.60252 1.98125 1.91873 1.93985 2.18311 2.04334 2.05671 2.13002 2.07177 2.08095 2.04334 2.05671 2.18311 1.60252 2.03574 1.95062 1.91873 1.93985 1.98125 0.28234 -2.82705 -2.85925 0.31454 0.28234 -2.82705 -2.85925 0.31454 0.49926 2.81907 -1.48040 -2.61091 -0.29109 1.69262 -1.48040 0.49926 2.81907 1.69262 -2.61091 -0.29109 2.12771 -0.17818 -2.36320 -1.04539 2.93191 0.74689 -0.12260 3.01210 3.05159 -0.09690 1.43045 -1.71752 -0.65095 2.48427 -2.85949 0.27573 1.43045 -0.65095 -2.85949 -1.71752 2.48427 0.27573 3.01210 -0.12260 -0.09690 3.05159 2.12771 -2.36320 -0.17818 -1.04539 0.74689 2.93191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000328 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.067305e-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 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0943 1.388 1.388 1.0947 1.4912 1.0947 1.4912 1.0923 1.4993 1.3384 1.095 1.565 1.091 1.565 1.0923 1.3384 1.4993 1.091 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 118.8546 118.8546 122.2908 120.0508 122.4177 117.507 120.0508 122.4177 117.507 118.7033 122.0417 119.2292 116.6387 111.7611 91.8242 113.5159 109.9335 111.1452 125.0836 117.0746 117.8406 122.0417 118.7033 119.2292 117.0746 117.8406 125.0836 91.8242 116.6387 111.7611 109.9335 111.1452 113.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 16.1727 -161.9836 -163.8273 18.0164 16.1727 -161.9836 -163.8273 18.0164 28.6145 161.5263 -84.8128 -149.5863 -16.6744 96.9864 -84.8128 28.6145 161.5263 96.9864 -149.5863 -16.6744 121.9058 -10.2077 -135.3973 -59.9002 167.9863 42.7967 -7.0249 172.5808 174.8439 -5.5504 81.9563 -98.4086 -37.3007 142.3344 -163.8374 15.7977 81.9563 -37.3007 -163.8374 -98.4086 142.3344 15.7977 172.5808 -7.0249 -5.5504 174.8439 121.9058 -135.3973 -10.2077 -59.9002 42.7967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3378;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3378;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; 0.000000 1.083481 0.000000 1.376321 2.125109 0.000000 1.376321 2.125109 2.406498 0.000000 2.140803 2.467482 3.372069 1.083918 0.000000 2.140803 2.467482 1.083918 3.372069 4.270660 0.000000 2.942078 3.928941 2.527685 2.792067 3.598718 3.455959 0.000000 3.844532 4.740993 3.341939 3.759777 4.451440 4.131549 1.081558 0.000000 2.503433 3.457640 1.482349 2.925379 3.947618 2.200453 1.484870 2.215912 0.000000 2.905834 3.886055 3.055694 2.139069 2.740160 4.122722 1.326936 2.109184 2.430184 0.000000 3.729937 4.598400 4.054400 2.775301 3.008722 5.121286 2.139258 2.522853 3.450112 1.079783 0.000000 3.385539 4.209897 2.143298 3.980431 4.985573 2.407751 2.166135 2.450144 1.084430 3.348373 4.289132 0.000000 2.942078 3.928941 2.792067 2.527685 3.455959 3.598718 2.800796 3.814420 2.465964 2.499644 3.409108 3.353377 0.000000 3.844532 4.740993 3.759777 3.341939 4.131549 4.451440 3.814420 4.783325 3.478948 3.395812 4.166061 4.267831 1.081558 0.000000 2.905834 3.886055 2.139069 3.055694 4.122722 2.740160 2.499644 3.395812 1.558803 2.856671 3.904417 2.199020 1.326936 2.109184 0.000000 2.503433 3.457640 2.925379 1.482349 2.200453 3.947618 2.465964 3.478948 2.776718 1.558803 2.270972 3.836561 1.484870 2.215912 2.430184 0.000000 3.385539 4.209897 3.980431 2.143298 2.407751 4.985573 3.353377 4.267831 3.836561 2.199020 2.468730 4.878554 2.166135 2.450144 3.348373 1.084430 0.000000 3.729937 4.598400 2.775301 4.054400 5.121286 3.008722 3.409108 4.166061 2.270972 3.904417 4.937441 2.468730 2.139258 2.522853 1.079783 3.450112 4.289132 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7454;0,0,2.8289;.3688,1.1453,1.0773;-.3688,-1.1453,1.0773;-.9046,-1.9342,1.5924;.9046,1.9342,1.5924;-1.2141,.698,-.842;-2.0106,1.2952,-1.2646;0,1.3884,-.3378;-1.2839,-.6259,-.7851;-2.1492,-1.2147,-1.0506;.0526,2.4387,-.6023;1.2141,-.698,-.842;2.0106,-1.2952,-1.2646;1.2839,.6259,-.7851;0,-1.3884,-.3378;-.0526,-2.4387,-.6023;2.1492,1.2147,-1.0506; 2.4006222 2.2761070 2.0366529 -10.42712 -10.42711 -10.40122 -10.40112 -10.39367 -10.39363 -10.37951 -10.37950 -10.37890 -1.08699 -0.98906 -0.97155 -0.94135 -0.84059 -0.83219 -0.77789 -0.73209 -0.70276 -0.68394 -0.66282 -0.65432 -0.63908 -0.63254 -0.58558 -0.57737 -0.55881 -0.54832 -0.53630 -0.49358 -0.46433 -0.42402 -0.28724 -0.19707 -0.14840 -0.13776 -0.11483 -0.07618 -0.06504 -0.05165 -0.03382 -0.02368 -0.01563 0.00029 0.00830 0.01569 0.02639 0.04420 0.08760 0.09332 0.10260 0.15447 0.18314 0.19195 0.21408 0.22990 0.23157 0.24562 0.25070 0.25097 0.29889 0.32663 0.32846 0.35269 0.35349 0.36069 0.40342 0.40715 0.41372 0.43401 0.44058 0.44594 0.46184 0.47039 0.47607 0.47930 0.48919 0.51127 0.52266 0.53032 0.53239 0.53244 0.54700 0.55070 0.56727 0.59019 0.59237 0.62736 0.65116 0.65225 0.66816 0.67525 0.71271 0.78190 0.82960 0.86710 0.95099 0.95862 1.07159 1.09578 1.12778 1.13000 1.16721 1.20861 1.24892 1.32035 1.34893 1.35545 1.42726 1.43829 1.44875 1.48654 1.49477 1.51964 1.52848 1.55729 1.58162 1.58756 1.59683 1.62278 1.62678 1.64232 1.64592 1.67486 1.68081 1.71872 1.74660 1.76390 1.77459 1.78042 1.81298 1.82176 1.82772 1.85220 1.85743 1.87071 1.87998 1.89456 1.93849 1.96958 1.98426 1.98956 2.02463 2.06234 2.11342 2.14784 2.18986 2.18989 2.23033 2.23082 2.24404 2.31990 2.34272 2.38944 2.39032 2.49329 2.49936 2.56016 2.57397 2.58331 2.59682 2.64689 2.64724 2.65916 2.75408 2.75691 2.80409 2.89566 2.90277 3.03661 3.21712 3.26989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.087873 0.071134 0.020379 0.020379 0.082423 0.082423 0.120826 0.065956 0.069997 -0.074675 0.075728 0.059863 0.120826 0.065956 -0.074675 0.069997 0.059863 0.075728 1.00000 -0.0000 -0.0000 0.7425 0.7425 -42.7044 -36.0104 -42.1124 2.9580 0.0000 0.0000 -2.4287 4.2654 -1.8367 2.9580 0.0000 0.0000 0.0000 0.0000 19.3786 0.0000 0.0000 -12.2002 0.0000 0.0000 -0.3185 5.2517 -282.2216 -331.4601 -329.0290 -14.2296 0.0000 -7.6122 -0.0000 -0.0000 -0.0000 -96.6436 -102.5954 -107.8254 -0.0000 0.0000 -1.0453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7686;0,0,2.8629;.3498,1.1643,1.0988;-.3498,-1.1643,1.0988;-.867,-1.9688,1.6313;.867,1.9688,1.6313;-1.2174,.7101,-.8541;-2.0149,1.3203,-1.284;.0121,1.3935,-.3354;-1.2902,-.6256,-.8109;-2.1659,-1.2151,-1.0862;.0672,2.4545,-.6008;1.2174,-.7101,-.8541;2.0149,-1.3203,-1.284;1.2902,.6256,-.8109;-.0121,-1.3935,-.3354;-.0672,-2.4545,-.6008;2.1659,1.2151,-1.0862; 0.000000 1.094262 0.000000 1.387975 2.142383 0.000000 1.387975 2.142383 2.431309 0.000000 2.155625 2.478827 3.402957 1.094735 0.000000 2.155625 2.478827 1.094735 3.402957 4.302497 0.000000 2.977469 3.975264 2.544857 2.842561 3.671100 3.479486 0.000000 3.888651 4.795803 3.360626 3.824076 4.542570 4.150347 1.092297 0.000000 2.523704 3.488729 1.491155 2.954702 3.993283 2.220332 1.499313 2.239227 0.000000 2.951214 3.943645 3.088646 2.195766 2.819146 4.165174 1.338387 2.129693 2.449274 0.000000 3.783899 4.665105 4.094439 2.841718 3.104870 5.169263 2.158732 2.547623 3.480344 1.091007 0.000000 3.412235 4.245750 2.152515 4.019684 5.041892 2.420388 2.181090 2.467439 1.095019 3.372439 4.323009 0.000000 2.977469 3.975264 2.842561 2.544857 3.479486 3.671100 2.818796 3.841302 2.479368 2.509414 3.428687 3.376677 0.000000 3.888651 4.795803 3.824076 3.360626 4.150347 4.542570 3.841302 4.817963 3.503721 3.410334 4.186851 4.302263 1.092297 0.000000 2.951214 3.943645 2.195766 3.088646 4.165174 2.819146 2.509414 3.410334 1.565015 2.867713 3.925397 2.210143 1.338387 2.129693 0.000000 2.523704 3.488729 2.954702 1.491155 2.220332 3.993283 2.479368 3.503721 2.787197 1.565015 2.287874 3.857985 1.499313 2.239227 2.449274 0.000000 3.412235 4.245750 4.019684 2.152515 2.420388 5.041892 3.376677 4.302263 3.857985 2.210143 2.485207 4.910799 2.181090 2.467439 3.372439 1.095019 0.000000 3.783899 4.665105 2.841718 4.094439 5.169263 3.104870 3.428687 4.186851 2.287874 3.925397 4.966990 2.485207 2.158732 2.547623 1.091007 3.480344 4.323009 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.769;0,0,2.8633;.3396,1.1673,1.0992;-.3396,-1.1673,1.0992;-.8499,-1.9763,1.6317;.8499,1.9763,1.6317;-1.2236,.6995,-.8538;-2.0263,1.3027,-1.2836;0,1.3936,-.335;-1.2847,-.6368,-.8105;-2.1553,-1.2339,-1.0858;.0458,2.455,-.6005;1.2236,-.6995,-.8538;2.0263,-1.3027,-1.2836;1.2847,.6368,-.8105;0,-1.3936,-.335;-.0458,-2.455,-.6005;2.1553,1.2339,-1.0858; 2.3442804 2.2490838 1.9878373 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=162256522. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 30 vectors produced by pass 0 Test12= 1.32D-14 3.03D-09 XBig12= 2.12D-01 2.32D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.32D-14 3.03D-09 XBig12= 2.15D-02 4.32D-02. 30 vectors produced by pass 2 Test12= 1.32D-14 3.03D-09 XBig12= 5.28D-04 6.13D-03. 30 vectors produced by pass 3 Test12= 1.32D-14 3.03D-09 XBig12= 6.24D-06 2.80D-04. 30 vectors produced by pass 4 Test12= 1.32D-14 3.03D-09 XBig12= 2.43D-08 2.15D-05. 30 vectors produced by pass 5 Test12= 1.32D-14 3.03D-09 XBig12= 6.35D-11 1.15D-06. 16 vectors produced by pass 6 Test12= 1.32D-14 3.03D-09 XBig12= 1.43D-13 6.14D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 196 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 -0.000000000 -0.000000000 0.002880161 -0.000000000 -0.000000000 0.007508975 -0.000089163 0.005723805 -0.000514273 0.000089163 -0.005723805 -0.000514273 -0.003604412 -0.005363436 0.003660688 0.003604412 0.005363436 0.003660688 0.001002685 0.010376039 -0.000003204 -0.005677929 0.004116307 -0.003089687 0.000790273 -0.002195189 -0.000944738 0.002179884 -0.010162413 -0.001026456 -0.006550621 -0.004301843 -0.001704488 0.000338998 0.006957017 -0.001572410 -0.001002685 -0.010376039 -0.000003204 0.005677929 -0.004116307 -0.003089687 -0.002179884 0.010162413 -0.001026456 -0.000790273 0.002195189 -0.000944738 -0.000338998 -0.006957017 -0.001572410 0.006550621 0.004301843 -0.001704488 0.010376039 0.004382859 8 -347.806423368 PT592.800S Fri Mar 1 16:15:59 2024 1-A. Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.159007 0.102801 0.102801 0.186782 0.129860 0.001053 0.186782 0.001053 0.129860 1.00000 -10.43186 -10.43185 -10.40313 -10.40302 -10.39330 -10.39326 -10.38419 -10.38068 -10.38068 -1.07765 -0.98202 -0.96847 -0.93426 -0.83615 -0.83104 -0.77070 -0.72592 -0.70119 -0.68152 -0.65945 -0.64773 -0.63434 -0.62632 -0.58448 -0.57593 -0.55571 -0.54371 -0.53304 -0.49188 -0.46008 -0.42312 -0.29373 -0.19733 -0.15017 -0.14536 -0.11612 -0.07725 -0.06772 -0.05174 -0.03556 -0.02469 -0.01907 -0.00435 0.00522 0.01471 0.02425 0.04301 0.08065 0.09150 0.09906 0.14981 0.18182 0.19035 0.21608 0.22665 0.22750 0.24168 0.24903 0.24917 0.29561 0.32484 0.32905 0.34855 0.35225 0.35788 0.40512 0.40754 0.40868 0.43063 0.43567 0.44253 0.45577 0.46599 0.47242 0.47566 0.48578 0.50380 0.51769 0.52422 0.52848 0.53045 0.54181 0.54603 0.56065 0.58416 0.58900 0.62045 0.64653 0.65036 0.66692 0.66701 0.70174 0.77916 0.83482 0.86229 0.93874 0.96458 1.06830 1.08509 1.11424 1.12189 1.16166 1.20499 1.24045 1.32078 1.35004 1.35204 1.41904 1.43216 1.44502 1.48077 1.48524 1.51411 1.51997 1.54707 1.57185 1.57681 1.58456 1.61547 1.61719 1.62864 1.63732 1.67013 1.67501 1.70982 1.73583 1.75155 1.76849 1.77046 1.80380 1.81017 1.81611 1.84401 1.85120 1.86085 1.87694 1.88326 1.92047 1.95162 1.95858 1.97131 2.00894 2.04647 2.09691 2.13549 2.16468 2.17248 2.21065 2.21687 2.24212 2.29987 2.32581 2.36482 2.36633 2.47749 2.49318 2.54082 2.55747 2.56422 2.57306 2.62284 2.63010 2.63756 2.72851 2.73620 2.78233 2.86630 2.87280 3.00987 3.17732 3.23035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.068050 0.078999 0.031526 0.031526 0.090386 0.090386 0.103408 0.073660 0.051581 -0.070083 0.081662 0.064335 0.103408 0.073660 -0.070083 0.051581 0.064335 0.081662 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 121.114 15.750 176.301 0.000 0.000 135.386 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.9295 0.9295 -43.0615 -35.6866 -41.8696 2.8700 -0.0000 0.0000 -2.8556 4.5193 -1.6637 2.8700 -0.0000 0.0000 -0.0000 0.0000 20.6699 0.0000 -0.0000 -12.7442 0.0000 0.0000 0.4028 5.1674 -283.8234 -337.0826 -339.7337 -13.6920 -0.0000 -6.6110 0.0000 -0.0000 0.0000 -98.1523 -104.5428 -109.3377 0.0000 -0.0000 -0.5865 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) (A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) (B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) 0 1-A -347.8064234 4.496E-9 5.903E-6 -2.0854796,3.322431,-1.2369514,2.1812094,0.,0. C02 [C2(C1H1),X(C8H8)] 0. 0. 0.3657015 0.000000000 -0.000000000 -0.000011163 -0.000000000 0.000000000 -0.000007904 -0.000000697 -0.000007216 -0.000001432 0.000000697 0.000007216 -0.000001432 0.000002783 0.000006136 -0.000004568 -0.000002783 -0.000006136 -0.000004568 -0.000000920 -0.000015394 0.000002431 0.000005452 -0.000005256 0.000003776 -0.000004154 -0.000000983 0.000004676 -0.000001551 0.000014660 0.000000688 0.000007626 0.000004816 0.000002396 -0.000000720 -0.000007947 0.000001567 0.000000920 0.000015394 0.000002431 -0.000005452 0.000005256 0.000003776 0.000001551 -0.000014660 0.000000688 0.000004154 0.000000983 0.000004676 0.000000720 0.000007947 0.000001567 -0.000007626 -0.000004816 0.000002396 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7686;0,0,2.8629;.3498,1.1643,1.0988;-.3498,-1.1643,1.0988;-.867,-1.9688,1.6313;.867,1.9688,1.6313;-1.2174,.7101,-.8541;-2.0149,1.3203,-1.284;.0121,1.3935,-.3354;-1.2902,-.6256,-.8109;-2.1659,-1.2151,-1.0862;.0672,2.4545,-.6008;1.2174,-.7101,-.8541;2.0149,-1.3203,-1.284;1.2902,.6256,-.8109;-.0121,-1.3935,-.3354;-.0672,-2.4545,-.6008;2.1659,1.2151,-1.0862; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 24 C2[C2(CH),X(C8H8)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.7686;0,0,2.8629;.3498,1.1643,1.0988;-.3498,-1.1643,1.0988;-.867,-1.9688,1.6313;.867,1.9688,1.6313;-1.2174,.7101,-.8541;-2.0149,1.3203,-1.284;.0121,1.3935,-.3354;-1.2902,-.6256,-.8109;-2.1659,-1.2151,-1.0862;.0672,2.4545,-.6008;1.2174,-.7101,-.8541;2.0149,-1.3203,-1.284;1.2902,.6256,-.8109;-.0121,-1.3935,-.3354;-.0672,-2.4545,-.6008;2.1659,1.2151,-1.0862; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0943 1.388 1.388 1.0947 1.4912 1.0947 1.4912 1.0923 1.4993 1.3384 1.095 1.565 1.091 1.565 1.0923 1.3384 1.4993 1.091 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 118.8546 118.8546 122.2908 120.0508 122.4177 117.507 120.0508 122.4177 117.507 118.7033 122.0417 119.2292 116.6387 111.7611 91.8242 113.5159 109.9335 111.1452 125.0836 117.0746 117.8406 122.0417 118.7033 119.2292 117.0746 117.8406 125.0836 91.8242 116.6387 111.7611 109.9335 111.1452 113.5159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 17 16.1727 -161.9836 -163.8273 18.0164 16.1727 -161.9836 -163.8273 18.0164 28.6145 161.5263 -84.8128 -149.5863 -16.6744 96.9864 -84.8128 28.6145 161.5263 96.9864 -149.5863 -16.6744 121.9058 -10.2077 -135.3973 -59.9002 167.9863 42.7967 -7.0249 172.5808 174.8439 -5.5504 81.9563 -98.4086 -37.3007 142.3344 -163.8374 15.7977 81.9563 -37.3007 -163.8374 -98.4086 142.3344 15.7977 172.5808 -7.0249 -5.5504 174.8439 121.9058 -135.3973 -10.2077 -59.9002 42.7967 167.9863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00362 0.00944 0.01121 0.01275 0.01317 0.01470 0.01752 0.01989 0.02008 0.02074 0.02621 0.03668 0.03869 0.04681 0.05020 0.05889 0.06858 0.08858 0.09644 0.10095 0.10706 0.10851 0.10857 0.11629 0.11878 0.12040 0.15764 0.16047 0.17525 0.18967 0.23084 0.24284 0.27392 0.29383 0.34034 0.35096 0.35243 0.35705 0.35808 0.35850 0.36230 0.36238 0.36540 0.36548 0.40938 0.42869 0.48823 0.59833 D8 D4 D7 D3 D16 1 0.25339 -0.25339 0.23548 -0.23548 -0.20394 D9 D19 D12 D6 D2 Angle between quadratic step and forces= 71.59 degrees. 1 2 0.00007982 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.06786 2.62289 2.62289 2.06875 2.81787 2.06875 2.81787 2.06414 2.83329 2.52919 2.06929 2.95745 2.06170 2.95745 2.06414 2.52919 2.83329 2.06170 2.06929 2.07440 2.07440 2.13438 2.09528 2.13659 2.05088 2.09528 2.13659 2.05088 2.07176 2.13003 2.08094 2.03573 1.95060 1.60263 1.98123 1.91870 1.93985 2.18312 2.04334 2.05671 2.13003 2.07176 2.08094 2.04334 2.05671 2.18312 1.60263 2.03573 1.95060 1.91870 1.93985 1.98123 0.28227 -2.82715 -2.85933 0.31444 0.28227 -2.82715 -2.85933 0.31444 0.49942 2.81917 -1.48026 -2.61077 -0.29102 1.69273 -1.48026 0.49942 2.81917 1.69273 -2.61077 -0.29102 2.12766 -0.17816 -2.36313 -1.04546 2.93191 0.74694 -0.12261 3.01210 3.05160 -0.09687 1.43041 -1.71755 -0.65102 2.48420 -2.85950 0.27572 1.43041 -0.65102 -2.85950 -1.71755 2.48420 0.27572 3.01210 -0.12261 -0.09687 3.05160 2.12766 -2.36313 -0.17816 -1.04546 0.74694 2.93191 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00012 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00012 0.00002 0.00002 0.00003 0.00000 0.00002 0.00007 0.00010 0.00007 0.00010 0.00007 0.00010 0.00007 0.00010 -0.00016 -0.00009 -0.00013 -0.00013 -0.00006 -0.00011 -0.00013 -0.00016 -0.00009 -0.00011 -0.00013 -0.00006 0.00005 -0.00002 -0.00007 0.00007 -0.00001 -0.00005 0.00000 -0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00007 0.00006 0.00002 0.00001 0.00004 0.00007 0.00002 0.00004 0.00006 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00007 -0.00002 0.00007 -0.00005 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00012 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00012 0.00002 0.00002 0.00003 0.00000 0.00002 0.00007 0.00010 0.00007 0.00010 0.00007 0.00010 0.00007 0.00010 -0.00016 -0.00009 -0.00013 -0.00013 -0.00006 -0.00011 -0.00013 -0.00016 -0.00009 -0.00011 -0.00013 -0.00006 0.00005 -0.00002 -0.00007 0.00007 -0.00001 -0.00005 0.00000 -0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00007 0.00006 0.00002 0.00001 0.00004 0.00007 0.00002 0.00004 0.00006 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00007 -0.00002 0.00007 -0.00005 -0.00001 2.06784 2.62286 2.62286 2.06872 2.81785 2.06872 2.81785 2.06412 2.83323 2.52916 2.06926 2.95743 2.06168 2.95743 2.06412 2.52916 2.83323 2.06168 2.06926 2.07440 2.07440 2.13438 2.09531 2.13656 2.05088 2.09531 2.13656 2.05088 2.07177 2.13002 2.08095 2.03574 1.95062 1.60252 1.98125 1.91873 1.93985 2.18311 2.04334 2.05671 2.13002 2.07177 2.08095 2.04334 2.05671 2.18311 1.60252 2.03574 1.95062 1.91873 1.93985 1.98125 0.28234 -2.82705 -2.85926 0.31454 0.28234 -2.82705 -2.85926 0.31454 0.49926 2.81908 -1.48040 -2.61091 -0.29109 1.69262 -1.48040 0.49926 2.81908 1.69262 -2.61091 -0.29109 2.12770 -0.17818 -2.36320 -1.04539 2.93191 0.74689 -0.12260 3.01210 3.05159 -0.09689 1.43045 -1.71752 -0.65095 2.48427 -2.85949 0.27573 1.43045 -0.65095 -2.85949 -1.71752 2.48427 0.27573 3.01210 -0.12260 -0.09689 3.05159 2.12770 -2.36320 -0.17818 -1.04539 0.74689 2.93191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000324 0.000080 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.188723e-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 1 1 1 3 3 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 5 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0943 1.388 1.388 1.0947 1.4912 1.0947 1.4912 1.0923 1.4993 1.3384 1.095 1.565 1.091 1.565 1.0923 1.3384 1.4993 1.091 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 8 8 9 3 3 3 7 7 12 7 7 11 14 14 15 9 9 13 4 4 4 10 10 13 1 1 1 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 16 16 16 3 4 4 6 9 9 5 16 16 9 10 10 7 12 15 12 15 15 11 16 16 15 16 16 13 18 18 10 13 17 13 17 17 118.8546 118.8546 122.2908 120.0508 122.4177 117.507 120.0508 122.4177 117.507 118.7033 122.0417 119.2292 116.6387 111.7611 91.8242 113.5159 109.9335 111.1452 125.0836 117.0746 117.8406 122.0417 118.7033 119.2292 117.0746 117.8406 125.0836 91.8242 116.6387 111.7611 109.9335 111.1452 113.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 8 8 8 10 10 10 8 8 9 9 3 3 7 7 12 12 7 7 7 11 11 11 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 3 4 4 4 4 9 9 9 9 9 9 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 16 16 16 16 16 6 9 6 9 5 16 5 16 7 12 15 7 12 15 10 13 17 10 13 17 3 12 15 3 12 15 11 16 11 16 13 18 13 18 13 18 4 13 17 4 13 17 9 18 9 18 4 10 17 4 10 16.1727 -161.9836 -163.8273 18.0164 16.1727 -161.9836 -163.8273 18.0164 28.6145 161.5263 -84.8128 -149.5863 -16.6744 96.9864 -84.8128 28.6145 161.5263 96.9864 -149.5863 -16.6744 121.9058 -10.2077 -135.3973 -59.9002 167.9863 42.7967 -7.0249 172.5808 174.8439 -5.5504 81.9563 -98.4086 -37.3007 142.3344 -163.8374 15.7977 81.9563 -37.3007 -163.8374 -98.4086 142.3344 15.7977 172.5808 -7.0249 -5.5504 174.8439 121.9058 -135.3973 -10.2077 -59.9002 42.7967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 92 88 A B 87 84 A B 171 288 180 31 31 423.5415253405 18 18 10 3.24e+00 60 F 0.000000 1.094262 0.000000 1.387975 2.142383 0.000000 1.387975 2.142383 2.431309 0.000000 2.155625 2.478827 3.402957 1.094735 0.000000 2.155625 2.478827 1.094735 3.402957 4.302497 0.000000 2.977469 3.975264 2.544857 2.842561 3.671100 3.479486 0.000000 3.888651 4.795803 3.360626 3.824076 4.542570 4.150347 1.092297 0.000000 2.523704 3.488729 1.491155 2.954702 3.993283 2.220332 1.499313 2.239227 0.000000 2.951214 3.943645 3.088646 2.195766 2.819146 4.165174 1.338387 2.129693 2.449274 0.000000 3.783899 4.665105 4.094439 2.841718 3.104870 5.169263 2.158732 2.547623 3.480344 1.091007 0.000000 3.412235 4.245750 2.152515 4.019684 5.041892 2.420388 2.181090 2.467439 1.095019 3.372439 4.323009 0.000000 2.977469 3.975264 2.842561 2.544857 3.479486 3.671100 2.818796 3.841302 2.479368 2.509414 3.428687 3.376677 0.000000 3.888651 4.795803 3.824076 3.360626 4.150347 4.542570 3.841302 4.817963 3.503721 3.410334 4.186851 4.302263 1.092297 0.000000 2.951214 3.943645 2.195766 3.088646 4.165174 2.819146 2.509414 3.410334 1.565015 2.867713 3.925397 2.210143 1.338387 2.129693 0.000000 2.523704 3.488729 2.954702 1.491155 2.220332 3.993283 2.479368 3.503721 2.787197 1.565015 2.287874 3.857985 1.499313 2.239227 2.449274 0.000000 3.412235 4.245750 4.019684 2.152515 2.420388 5.041892 3.376677 4.302263 3.857985 2.210143 2.485207 4.910799 2.181090 2.467439 3.372439 1.095019 0.000000 3.783899 4.665105 2.841718 4.094439 5.169263 3.104870 3.428687 4.186851 2.287874 3.925397 4.966990 2.485207 2.158732 2.547623 1.091007 3.480344 4.323009 0.000000 C9H9(1+) C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,1.769;0,0,2.8633;.3396,1.1673,1.0992;-.3396,-1.1673,1.0992;-.8499,-1.9763,1.6317;.8499,1.9763,1.6317;-1.2236,.6995,-.8538;-2.0263,1.3027,-1.2836;0,1.3936,-.335;-1.2847,-.6368,-.8105;-2.1553,-1.2339,-1.0858;.0458,2.455,-.6005;1.2236,-.6995,-.8538;2.0263,-1.3027,-1.2836;1.2847,.6368,-.8105;0,-1.3936,-.335;-.0458,-2.455,-.6005;2.1553,1.2339,-1.0858; 2.3442804 2.2490838 1.9878373 (B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) 1 -347.806423368 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=162256522. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.32D-14 3.03D-09 XBig12= 1.37D+02 6.70D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.32D-14 3.03D-09 XBig12= 5.78D+01 1.83D+00. 33 vectors produced by pass 2 Test12= 1.32D-14 3.03D-09 XBig12= 2.14D+00 1.95D-01. 33 vectors produced by pass 3 Test12= 1.32D-14 3.03D-09 XBig12= 1.91D-02 1.64D-02. 33 vectors produced by pass 4 Test12= 1.32D-14 3.03D-09 XBig12= 6.72D-05 9.02D-04. 33 vectors produced by pass 5 Test12= 1.32D-14 3.03D-09 XBig12= 1.56D-07 4.46D-05. 13 vectors produced by pass 6 Test12= 1.32D-14 3.03D-09 XBig12= 2.18D-10 1.36D-06. 3 vectors produced by pass 7 Test12= 1.32D-14 3.03D-09 XBig12= 2.67D-13 5.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 214 with 33 vectors. Isotropic polarizability for W= 0.000000 83.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT429S Fri Mar 1 16:17:25 2024 -10.43186 -10.43185 -10.40313 -10.40302 -10.39330 -10.39326 -10.38420 -10.38068 -10.38068 -1.07765 -0.98202 -0.96847 -0.93426 -0.83615 -0.83104 -0.77070 -0.72592 -0.70119 -0.68152 -0.65945 -0.64773 -0.63434 -0.62632 -0.58448 -0.57593 -0.55571 -0.54371 -0.53304 -0.49188 -0.46008 -0.42312 -0.29373 -0.19733 -0.15017 -0.14536 -0.11612 -0.07725 -0.06772 -0.05174 -0.03556 -0.02469 -0.01907 -0.00435 0.00522 0.01471 0.02425 0.04301 0.08065 0.09150 0.09906 0.14981 0.18182 0.19035 0.21608 0.22665 0.22750 0.24168 0.24903 0.24917 0.29561 0.32484 0.32905 0.34855 0.35225 0.35788 0.40512 0.40754 0.40868 0.43063 0.43567 0.44253 0.45577 0.46599 0.47242 0.47566 0.48578 0.50380 0.51769 0.52422 0.52848 0.53045 0.54181 0.54603 0.56065 0.58416 0.58900 0.62045 0.64653 0.65036 0.66692 0.66701 0.70174 0.77916 0.83482 0.86229 0.93874 0.96458 1.06830 1.08509 1.11424 1.12189 1.16166 1.20499 1.24045 1.32078 1.35004 1.35204 1.41904 1.43216 1.44502 1.48077 1.48524 1.51411 1.51997 1.54707 1.57185 1.57681 1.58456 1.61547 1.61719 1.62864 1.63732 1.67013 1.67501 1.70982 1.73583 1.75155 1.76849 1.77046 1.80380 1.81017 1.81611 1.84401 1.85120 1.86085 1.87694 1.88326 1.92047 1.95162 1.95858 1.97131 2.00894 2.04647 2.09691 2.13549 2.16468 2.17248 2.21065 2.21687 2.24212 2.29987 2.32581 2.36482 2.36633 2.47749 2.49318 2.54082 2.55747 2.56422 2.57306 2.62284 2.63010 2.63756 2.72851 2.73620 2.78233 2.86630 2.87280 3.00987 3.17732 3.23035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.068050 0.078999 0.031526 0.031526 0.090386 0.090386 0.103409 0.073660 0.051581 -0.070083 0.081662 0.064335 0.103409 0.073660 -0.070083 0.051581 0.064335 0.081662 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.147049 0.121911 0.121911 0.177069 0.115916 0.011579 0.177069 0.011579 0.115916 1.00000 75.062 6.407 93.845 0.000 -0.000 81.527 120.957 15.986 184.480 0.000 0.000 137.680 -0.0007 -0.0005 0.0005 5.3664 5.9417 11.8567 154.3263 232.5743 348.3804 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 B|A|A|B|B|A|A|B|A|B|A|B|B|A|B|A|A|B|A|B|A|B|A|B|B|A|A|B|B|A|A|B|B|A|B|A|B|B|A|B|A|A|B|A|A|B|B|A 154.3247 232.5741 348.3804 373.6981 413.3692 470.7826 523.6066 607.7387 627.6950 726.1131 728.7828 734.1911 813.7540 843.1056 858.8626 888.3407 907.1807 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