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 31 153 (6D, 7F) 6-31G(d) 24 24 C2[C2(CH),X(C8H8)] C2[C2(CH),X(C8H8)] RMN12L 6-31G(d) FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq MN12L/6-31G(d) 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/Data/PCQC/benchmark(3)/benchmark/Try/bench631/MN12L/newTS_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq MN12L/6-31G( 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=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-68,140=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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-68/1,2,3 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 79 74 A B 79 74 A B 288 153 427.5445938185 10 3.24e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00897 0.01202 0.01368 0.01394 0.01518 0.01639 0.01870 0.01894 0.02006 0.02599 0.03702 0.03908 0.04762 0.04888 0.06164 0.07190 0.08816 0.10118 0.10646 0.10982 0.11464 0.11545 0.12264 0.12471 0.12750 0.16249 0.16279 0.17775 0.19317 0.24493 0.25832 0.28619 0.31092 0.35147 0.36841 0.36857 0.37382 0.37473 0.37562 0.37891 0.37919 0.38369 0.38391 0.43223 0.44647 0.51704 0.63020 D4 D8 D2 D6 D9 1 -0.24677 0.24677 -0.21812 0.21812 0.21801 D16 A15 A28 D3 D7 1 2 0.00019139 0.00000003 0.00000070 0.00000070 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 2.05911 2.61127 2.61127 2.06063 2.81483 2.06063 2.81483 2.05505 2.81014 2.52224 2.06267 2.93911 2.05319 2.93911 2.05505 2.52224 2.81014 2.05319 2.06267 2.07459 2.07459 2.13400 2.11103 2.12730 2.04422 2.11103 2.12730 2.04422 2.06954 2.12972 2.08350 2.03695 1.95795 1.56152 1.98860 1.92915 1.94621 2.18792 2.04835 2.04691 2.12972 2.06954 2.08350 2.04835 2.04691 2.18792 1.56152 2.03695 1.95795 1.92915 1.94621 1.98860 0.30549 -2.79645 -2.83610 0.34514 0.30549 -2.79645 -2.83610 0.34514 0.44700 2.78715 -1.52222 -2.65639 -0.31624 1.65758 -1.52222 0.44700 2.78715 1.65758 -2.65639 -0.31624 2.14950 -0.17699 -2.38460 -1.02266 2.93404 0.72643 -0.13660 3.00228 3.03665 -0.10766 1.44733 -1.69675 -0.62012 2.51898 -2.85116 0.28794 1.44733 -0.62012 -2.85116 -1.69675 2.51898 0.28794 3.00228 -0.13660 -0.10766 3.03665 2.14950 -2.38460 -0.17699 -1.02266 0.72643 2.93404 0.00007 0.00009 0.00009 0.00008 0.00009 0.00008 0.00009 0.00007 0.00001 0.00023 0.00010 0.00002 0.00010 0.00002 0.00007 0.00023 0.00001 0.00010 0.00010 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00021 0.00019 0.00019 0.00023 0.00025 0.00023 0.00025 0.00020 0.00008 0.00027 0.00024 -0.00012 0.00023 -0.00012 0.00020 0.00027 0.00008 0.00023 0.00024 -0.00006 -0.00006 0.00011 0.00015 -0.00011 -0.00003 0.00015 -0.00011 -0.00003 0.00000 0.00003 -0.00004 -0.00004 -0.00004 0.00003 -0.00003 0.00004 0.00006 0.00007 0.00005 -0.00011 0.00003 0.00000 -0.00004 0.00005 -0.00011 0.00007 0.00003 -0.00004 -0.00004 0.00004 0.00006 -0.00003 0.00026 -0.00002 0.00026 -0.00002 0.00026 -0.00002 0.00026 -0.00002 0.00006 -0.00007 0.00000 -0.00022 -0.00035 -0.00028 0.00000 0.00006 -0.00007 -0.00028 -0.00022 -0.00035 -0.00007 0.00007 -0.00002 -0.00025 -0.00011 -0.00020 -0.00046 0.00007 -0.00027 0.00026 -0.00010 0.00039 -0.00008 0.00041 -0.00012 0.00037 -0.00010 -0.00008 -0.00012 0.00039 0.00041 0.00037 0.00007 -0.00046 0.00026 -0.00027 -0.00007 -0.00002 0.00007 -0.00025 -0.00020 -0.00011 -0.00001 -0.00005 -0.00005 -0.00001 0.00009 -0.00001 0.00009 -0.00002 -0.00014 0.00014 0.00002 0.00009 0.00002 0.00009 -0.00002 0.00014 -0.00014 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00005 -0.00009 0.00004 -0.00000 0.00001 -0.00018 0.00008 0.00003 0.00001 -0.00018 -0.00001 0.00020 -0.00009 0.00005 0.00004 -0.00001 0.00020 -0.00018 -0.00018 -0.00000 0.00001 0.00003 0.00001 0.00008 0.00004 0.00012 0.00004 0.00012 0.00004 0.00012 0.00004 0.00012 -0.00020 -0.00007 -0.00014 -0.00012 0.00001 -0.00006 -0.00014 -0.00020 -0.00007 -0.00006 -0.00012 0.00001 0.00010 0.00000 -0.00010 0.00018 0.00008 -0.00002 0.00021 -0.00006 0.00012 -0.00015 0.00008 -0.00017 0.00016 -0.00009 0.00002 -0.00023 0.00008 0.00016 0.00002 -0.00017 -0.00009 -0.00023 -0.00006 0.00021 -0.00015 0.00012 0.00010 -0.00010 0.00000 0.00018 -0.00002 0.00008 0.00020 0.00014 0.00014 0.00022 0.00033 0.00022 0.00033 0.00018 -0.00006 0.00041 0.00026 -0.00003 0.00025 -0.00003 0.00018 0.00041 -0.00006 0.00025 0.00026 -0.00004 -0.00004 0.00007 0.00011 -0.00008 -0.00003 0.00011 -0.00008 -0.00003 0.00006 -0.00006 -0.00000 -0.00004 -0.00003 -0.00015 0.00005 0.00007 0.00007 -0.00012 0.00004 0.00008 -0.00006 0.00006 -0.00000 0.00004 0.00008 -0.00012 -0.00015 -0.00004 -0.00003 0.00007 0.00007 0.00005 0.00030 0.00010 0.00030 0.00010 0.00030 0.00010 0.00030 0.00010 -0.00014 -0.00014 -0.00014 -0.00034 -0.00034 -0.00034 -0.00014 -0.00014 -0.00014 -0.00034 -0.00034 -0.00034 0.00004 0.00008 -0.00012 -0.00006 -0.00002 -0.00022 -0.00025 0.00001 -0.00015 0.00012 -0.00002 0.00022 0.00007 0.00031 -0.00011 0.00013 -0.00002 0.00007 -0.00011 0.00022 0.00031 0.00013 0.00001 -0.00025 0.00012 -0.00015 0.00004 -0.00012 0.00008 -0.00006 -0.00022 -0.00002 2.05931 2.61141 2.61141 2.06085 2.81517 2.06085 2.81517 2.05523 2.81008 2.52265 2.06294 2.93908 2.05344 2.93908 2.05523 2.52265 2.81008 2.05344 2.06294 2.07455 2.07455 2.13408 2.11114 2.12722 2.04419 2.11114 2.12722 2.04419 2.06960 2.12966 2.08350 2.03690 1.95792 1.56137 1.98865 1.92922 1.94628 2.18780 2.04839 2.04699 2.12966 2.06960 2.08350 2.04839 2.04699 2.18780 1.56137 2.03690 1.95792 1.92922 1.94628 1.98865 0.30580 -2.79635 -2.83580 0.34524 0.30580 -2.79635 -2.83580 0.34524 0.44686 2.78701 -1.52236 -2.65673 -0.31658 1.65724 -1.52236 0.44686 2.78701 1.65724 -2.65673 -0.31658 2.14954 -0.17691 -2.38472 -1.02272 2.93402 0.72621 -0.13685 3.00229 3.03650 -0.10754 1.44731 -1.69653 -0.62005 2.51930 -2.85127 0.28808 1.44731 -0.62005 -2.85127 -1.69653 2.51930 0.28808 3.00229 -0.13685 -0.10754 3.03650 2.14954 -2.38472 -0.17691 -1.02272 0.72621 2.93402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000045 0.000864 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.326848e-07 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 1.0896 1.3818 1.3818 1.0904 1.4895 1.0904 1.4895 1.0875 1.4871 1.3347 1.0915 1.5553 1.0865 1.5553 1.0875 1.3347 1.4871 1.0865 1.0915 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 17 118.8654 118.8654 122.2693 120.9529 121.8851 117.1251 120.9529 121.8851 117.1251 118.5759 122.0239 119.376 116.7085 112.1825 89.4684 113.9384 110.532 111.5095 125.3587 117.3618 117.2794 122.0239 118.5759 119.376 117.3618 117.2794 125.3587 89.4684 116.7085 112.1825 110.532 111.5095 113.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17.5034 -160.2248 -162.4966 19.7752 17.5034 -160.2248 -162.4966 19.7752 25.6113 159.6918 -87.2169 -152.1997 -18.1192 94.9721 -87.2169 25.6113 159.6918 94.9721 -152.1997 -18.1192 123.1572 -10.1407 -136.6277 -58.5939 168.1082 41.6212 -7.8265 172.018 173.9873 -6.1682 82.926 -97.2168 -35.5301 144.3272 -163.3594 16.4978 82.926 -35.5301 -163.3594 -97.2168 144.3272 16.4978 172.018 -7.8265 -6.1682 173.9873 123.1572 -136.6277 -10.1407 -58.5939 41.6212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.74787 -10.74787 -10.72261 -10.72259 -10.71681 -10.71681 -10.70230 -10.70230 -10.70043 -1.08326 -0.98414 -0.96792 -0.93806 -0.82851 -0.81974 -0.76144 -0.70419 -0.68160 -0.66043 -0.63105 -0.62302 -0.60651 -0.60031 -0.55319 -0.54434 -0.52402 -0.51401 -0.50294 -0.46037 -0.43118 -0.39133 -0.28889 -0.19854 -0.14951 -0.13742 -0.10356 -0.04628 -0.04135 -0.02590 -0.01660 0.00214 0.02163 0.02214 0.02554 0.04437 0.04965 0.07342 0.09559 0.12347 0.12828 0.19714 0.24448 0.24560 0.26252 0.31927 0.34053 0.35995 0.36238 0.38186 0.40038 0.43537 0.43772 0.44947 0.49130 0.50079 0.50967 0.51793 0.54245 0.54762 0.54815 0.56442 0.61952 0.63898 0.67815 0.68270 0.68964 0.70673 0.71508 0.71675 0.71730 0.72512 0.72575 0.73917 0.76639 0.79210 0.79372 0.85773 0.91666 0.93364 0.94861 1.01614 1.04194 1.08833 1.10154 1.13503 1.19830 1.26862 1.27723 1.32201 1.33213 1.38297 1.38434 1.41841 1.49302 1.56522 1.61169 1.63828 1.67255 1.67472 1.72793 1.73712 1.78996 1.79031 1.86984 1.87841 1.93495 1.97789 2.00133 2.04687 2.11790 2.12542 2.13320 2.13372 2.17114 2.23059 2.23441 2.25101 2.32382 2.39487 2.42178 2.44619 2.46256 2.50267 2.54738 2.54890 2.57582 2.63394 2.65012 2.72231 2.74557 2.85478 2.86143 3.07925 3.11380 4.20714 4.30404 4.32384 4.42421 4.45602 4.47624 4.57990 4.68190 4.83997 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 -0.146319 0.298961 -0.104725 -0.104725 0.297734 0.297734 -0.047127 0.292982 -0.386792 -0.213998 0.293744 0.291863 -0.047127 0.292982 -0.213998 -0.386792 0.291863 0.293744 1.00000 0.0000 0.0000 0.7051 0.7051 -42.0486 -35.2342 -41.8895 3.2461 0.0000 0.0000 -2.3245 4.4899 -2.1654 3.2461 0.0000 0.0000 0.0000 0.0000 21.6954 0.0000 0.0000 -14.0978 0.0000 0.0000 -0.8310 5.9937 -273.8545 -324.0372 -323.2651 -13.5530 0.0000 -6.5796 0.0000 -0.0000 -0.0000 -93.1791 -100.3767 -105.6214 -0.0000 0.0000 -0.4678 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:0,0,1.7466;0,0,2.8362;.373,1.1512,1.0795;-.373,-1.1512,1.0795;-.9247,-1.9414,1.5898;.9247,1.9414,1.5898;-1.2176,.701,-.8411;-2.02,1.3014,-1.2632;.0012,1.392,-.3426;-1.2815,-.6313,-.791;-2.1541,-1.2286,-1.0402;.0505,2.4496,-.6081;1.2176,-.701,-.8411;2.02,-1.3014,-1.2632;1.2815,.6313,-.791;-.0012,-1.392,-.3426;-.0505,-2.4496,-.6081;2.1541,1.2286,-1.0402; 0.000000 1.089633 0.000000 1.381824 2.133186 0.000000 1.381824 2.133186 2.420282 0.000000 2.156032 2.485449 3.392405 1.090437 0.000000 2.156032 2.485449 1.090437 3.392405 4.300648 0.000000 2.944449 3.936528 2.534010 2.798669 3.602345 3.469405 0.000000 3.851352 4.751771 3.352224 3.770442 4.455874 4.149743 1.087484 0.000000 2.510503 3.470292 1.489544 2.937794 3.962705 2.211087 1.487062 2.222841 0.000000 2.912105 3.898443 3.068159 2.143536 2.740838 4.141737 1.334710 2.122128 2.437220 0.000000 3.730468 4.601844 4.067385 2.769811 2.989444 5.142489 2.154143 2.543371 3.464113 1.086500 0.000000 3.398197 4.226883 2.153572 3.999179 5.006240 2.419351 2.172551 2.456557 1.091519 3.361468 4.310084 0.000000 2.944449 3.936528 2.798669 2.534010 3.469405 3.602345 2.809880 3.830111 2.471564 2.500544 3.418560 3.367887 0.000000 3.851352 4.751771 3.770442 3.352224 4.149743 4.455874 3.830111 4.805885 3.489626 3.401782 4.180759 4.286988 1.087484 0.000000 2.912105 3.898443 2.143536 3.068159 4.141737 2.740838 2.500544 3.401782 1.555312 2.857081 3.914714 2.203478 1.334710 2.122128 0.000000 2.510503 3.470292 2.937794 1.489544 2.211087 3.962705 2.471564 3.489626 2.784041 1.555312 2.269028 3.851148 1.487062 2.222841 2.437220 0.000000 3.398197 4.226883 3.999179 2.153572 2.419351 5.006240 3.367887 4.286988 3.851148 2.203478 2.470402 4.900283 2.172551 2.456557 3.361468 1.091519 0.000000 3.730468 4.601844 2.769811 4.067385 5.142489 2.989444 3.418560 4.180759 2.269028 3.914714 4.959801 2.470402 2.154143 2.543371 1.086500 3.464113 4.310084 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:0,0,1.7477;0,0,2.8373;.372,1.1515,1.0806;-.372,-1.1515,1.0806;-.923,-1.9422,1.5909;.923,1.9422,1.5909;-1.2182,.6999,-.8399;-2.0212,1.2996,-1.2621;0,1.392,-.3415;-1.281,-.6324,-.7899;-2.1531,-1.2305,-1.0391;.0484,2.4497,-.607;1.2182,-.6999,-.8399;2.0212,-1.2996,-1.2621;1.281,.6324,-.7899;0,-1.392,-.3415;-.0484,-2.4497,-.607;2.1531,1.2305,-1.0391; 2.3932679 2.2616378 2.0235096 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(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)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(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 J ints in memory in symmetry-blocked form, NReq=120227326. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 30 vectors produced by pass 0 Test12= 1.15D-14 3.03D-09 XBig12= 2.90D-01 2.90D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.15D-14 3.03D-09 XBig12= 2.02D-02 4.61D-02. 30 vectors produced by pass 2 Test12= 1.15D-14 3.03D-09 XBig12= 2.73D-04 2.50D-03. 30 vectors produced by pass 3 Test12= 1.15D-14 3.03D-09 XBig12= 2.70D-06 2.20D-04. 30 vectors produced by pass 4 Test12= 1.15D-14 3.03D-09 XBig12= 1.22D-08 1.54D-05. 30 vectors produced by pass 5 Test12= 1.15D-14 3.03D-09 XBig12= 3.93D-11 6.52D-07. 15 vectors produced by pass 6 Test12= 1.15D-14 3.03D-09 XBig12= 5.97D-14 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 195 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 -0.000794990 -0.000000000 -0.000000000 0.004180751 -0.000368774 0.002275637 0.000328743 0.000368774 -0.002275637 0.000328743 -0.002813701 -0.003655863 0.001559913 0.002813701 0.003655863 0.001559913 0.001991232 0.005664590 0.001717154 -0.002911601 0.002621295 -0.001866353 0.001343668 -0.003329131 -0.001627534 0.004018862 -0.005431447 -0.000474612 -0.003608557 -0.003505810 -0.000219118 0.000111257 0.004784886 -0.001111074 -0.001991232 -0.005664590 0.001717154 0.002911601 -0.002621295 -0.001866353 -0.004018862 0.005431447 -0.000474612 -0.001343668 0.003329131 -0.001627534 -0.000111257 -0.004784886 -0.001111074 0.003608557 0.003505810 -0.000219118 0.005664590 0.002768497 11 -347.687877731 PT1142.100S Fri Mar 1 14:03:46 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 0.152642 0.193009 0.193009 0.245854 -0.094929 0.079745 0.245854 0.079745 -0.094929 1.00000 -10.74954 -10.74954 -10.72365 -10.72362 -10.71812 -10.71812 -10.70405 -10.70405 -10.70240 -1.08069 -0.98264 -0.96552 -0.93544 -0.82588 -0.81853 -0.76070 -0.70151 -0.68071 -0.65832 -0.62912 -0.62186 -0.60492 -0.59789 -0.55241 -0.54275 -0.52433 -0.51282 -0.50192 -0.45979 -0.42928 -0.38985 -0.28969 -0.19940 -0.15160 -0.13883 -0.10529 -0.04835 -0.04289 -0.02705 -0.01574 -0.00114 0.01797 0.01954 0.02341 0.04310 0.04824 0.06996 0.09270 0.12167 0.12697 0.19429 0.24072 0.24601 0.26133 0.32079 0.34157 0.36073 0.36340 0.38218 0.39872 0.43514 0.43594 0.44869 0.49039 0.49817 0.51166 0.51817 0.54076 0.54260 0.54838 0.56335 0.61825 0.63906 0.67549 0.68355 0.68558 0.70330 0.71179 0.71270 0.71419 0.72322 0.72344 0.73725 0.76265 0.78823 0.79065 0.85687 0.91562 0.93020 0.94580 1.00891 1.04385 1.08804 1.10231 1.12926 1.19510 1.27059 1.27774 1.31663 1.33016 1.38207 1.38581 1.42171 1.49060 1.55914 1.61174 1.63437 1.66806 1.67171 1.72233 1.72461 1.78294 1.78327 1.86495 1.87090 1.92787 1.97192 1.99312 2.04174 2.11424 2.11931 2.12450 2.13033 2.16666 2.21982 2.22422 2.24524 2.31597 2.38668 2.41292 2.44153 2.45503 2.49614 2.54199 2.54431 2.56817 2.62674 2.64414 2.71455 2.73525 2.84829 2.85627 3.06734 3.09479 4.19933 4.30028 4.32028 4.42000 4.45436 4.47696 4.57796 4.67804 4.83628 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 -0.150200 0.298905 -0.104234 -0.104234 0.298326 0.298326 -0.051189 0.292921 -0.385327 -0.209666 0.293562 0.291255 -0.051189 0.292921 -0.209666 -0.385327 0.291255 0.293562 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 133.947 20.958 197.555 0.000 0.000 146.953 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 0.7361 0.7361 -42.0236 -35.1320 -42.0271 3.3471 -0.0000 0.0000 -2.2960 4.5956 -2.2995 3.3471 -0.0000 0.0000 -0.0000 -0.0000 22.0615 0.0000 0.0000 -13.9834 0.0000 -0.0000 -0.8504 6.2304 -274.7710 -326.6470 -324.9498 -13.7503 -0.0000 -6.4015 0.0000 -0.0000 0.0000 -93.1991 -101.1688 -106.5056 -0.0000 -0.0000 -0.5342 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(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)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) (A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B) (A)|(B)|(B)|(A)|(A)|(B)|(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) 0 1-A -347.6878777 5.744E-9 6.449E-5 -1.7027363,3.4123689,-1.7096326,2.492898,0.,0. C02 [C2(C1H1),X(C8H8)] 0. 0. 0.2895978 0.000000000 -0.000000000 -0.000012317 -0.000000000 0.000000000 0.000071600 -0.000020343 0.000009490 0.000022011 0.000020343 -0.000009490 0.000022011 -0.000041834 -0.000063477 0.000032710 0.000041834 0.000063477 0.000032710 0.000047141 0.000183467 0.000028841 -0.000053411 0.000031858 -0.000028825 -0.000033486 -0.000057824 -0.000049318 0.000059884 -0.000176450 0.000004032 -0.000073740 -0.000060564 -0.000017123 -0.000006797 0.000093963 -0.000021970 -0.000047141 -0.000183467 0.000028841 0.000053411 -0.000031858 -0.000028825 -0.000059884 0.000176450 0.000004032 0.000033486 0.000057824 -0.000049318 0.000006797 -0.000093963 -0.000021970 0.000073740 0.000060564 -0.000017123 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:0,0,1.7466;0,0,2.8362;.373,1.1512,1.0795;-.373,-1.1512,1.0795;-.9247,-1.9414,1.5898;.9247,1.9414,1.5898;-1.2176,.701,-.8411;-2.02,1.3014,-1.2632;.0012,1.392,-.3426;-1.2815,-.6313,-.791;-2.1541,-1.2286,-1.0402;.0505,2.4496,-.6081;1.2176,-.701,-.8411;2.02,-1.3014,-1.2632;1.2815,.6313,-.791;-.0012,-1.392,-.3426;-.0505,-2.4496,-.6081;2.1541,1.2286,-1.0402; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 24 C2[C2(CH),X(C8H8)] RMN12L 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN12L/6-31G(d) 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:0,0,1.7466;0,0,2.8362;.373,1.1512,1.0795;-.373,-1.1512,1.0795;-.9247,-1.9414,1.5898;.9247,1.9414,1.5898;-1.2176,.701,-.8411;-2.02,1.3014,-1.2632;.0012,1.392,-.3426;-1.2815,-.6313,-.791;-2.1541,-1.2286,-1.0402;.0505,2.4496,-.6081;1.2176,-.701,-.8411;2.02,-1.3014,-1.2632;1.2815,.6313,-.791;-.0012,-1.392,-.3426;-.0505,-2.4496,-.6081;2.1541,1.2286,-1.0402; 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 1.0896 1.3818 1.3818 1.0904 1.4895 1.0904 1.4895 1.0875 1.4871 1.3347 1.0915 1.5553 1.0865 1.5553 1.0875 1.3347 1.4871 1.0865 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 118.8654 118.8654 122.2693 120.9529 121.8851 117.1251 120.9529 121.8851 117.1251 118.5759 122.0239 119.376 116.7085 112.1825 89.4684 113.9384 110.532 111.5095 125.3587 117.3618 117.2794 122.0239 118.5759 119.376 117.3618 117.2794 125.3587 89.4684 116.7085 112.1825 110.532 111.5095 113.9384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17.5034 -160.2248 -162.4966 19.7752 17.5034 -160.2248 -162.4966 19.7752 25.6113 159.6918 -87.2169 -152.1997 -18.1192 94.9721 -87.2169 25.6113 159.6918 94.9721 -152.1997 -18.1192 123.1572 -10.1407 -136.6277 -58.5939 168.1082 41.6212 -7.8265 172.018 173.9873 -6.1682 82.926 -97.2168 -35.5301 144.3272 -163.3594 16.4978 82.926 -35.5301 -163.3594 -97.2168 144.3272 16.4978 172.018 -7.8265 -6.1682 173.9873 123.1572 -136.6277 -10.1407 -58.5939 41.6212 168.1082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00923 0.01189 0.01347 0.01390 0.01468 0.01605 0.01804 0.01855 0.01973 0.02561 0.03711 0.03912 0.04712 0.04863 0.06112 0.07169 0.08761 0.10114 0.10654 0.10914 0.11393 0.11482 0.12111 0.12383 0.12606 0.16184 0.16255 0.17547 0.19573 0.24537 0.25270 0.27897 0.30750 0.34103 0.35436 0.35524 0.36147 0.36174 0.36297 0.36720 0.36724 0.36983 0.36997 0.41828 0.43213 0.49445 0.60599 D8 D4 D6 D2 D16 1 0.25019 -0.25019 0.22507 -0.22507 -0.22000 D9 A28 A15 D7 D3 Angle between quadratic step and forces= 54.32 degrees. 1 2 0.00019303 0.00000003 0.00000003 0.00000001 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 2.05911 2.61127 2.61127 2.06063 2.81483 2.06063 2.81483 2.05505 2.81014 2.52224 2.06267 2.93911 2.05319 2.93911 2.05505 2.52224 2.81014 2.05319 2.06267 2.07459 2.07459 2.13400 2.11103 2.12730 2.04422 2.11103 2.12730 2.04422 2.06954 2.12972 2.08350 2.03695 1.95795 1.56152 1.98860 1.92915 1.94621 2.18792 2.04835 2.04691 2.12972 2.06954 2.08350 2.04835 2.04691 2.18792 1.56152 2.03695 1.95795 1.92915 1.94621 1.98860 0.30549 -2.79645 -2.83610 0.34514 0.30549 -2.79645 -2.83610 0.34514 0.44700 2.78715 -1.52222 -2.65639 -0.31624 1.65758 -1.52222 0.44700 2.78715 1.65758 -2.65639 -0.31624 2.14950 -0.17699 -2.38460 -1.02266 2.93404 0.72643 -0.13660 3.00228 3.03665 -0.10766 1.44733 -1.69675 -0.62012 2.51898 -2.85116 0.28794 1.44733 -0.62012 -2.85116 -1.69675 2.51898 0.28794 3.00228 -0.13660 -0.10766 3.03665 2.14950 -2.38460 -0.17699 -1.02266 0.72643 2.93404 0.00007 0.00009 0.00009 0.00008 0.00009 0.00008 0.00009 0.00007 0.00001 0.00023 0.00010 0.00002 0.00010 0.00002 0.00007 0.00023 0.00001 0.00010 0.00010 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00014 0.00014 0.00022 0.00034 0.00022 0.00034 0.00018 -0.00007 0.00043 0.00027 -0.00003 0.00026 -0.00003 0.00018 0.00043 -0.00007 0.00026 0.00027 -0.00004 -0.00004 0.00008 0.00011 -0.00008 -0.00003 0.00011 -0.00008 -0.00003 0.00006 -0.00006 -0.00000 -0.00005 -0.00003 -0.00015 0.00005 0.00008 0.00007 -0.00012 0.00004 0.00008 -0.00006 0.00006 -0.00000 0.00004 0.00008 -0.00012 -0.00015 -0.00005 -0.00003 0.00008 0.00007 0.00005 0.00030 0.00010 0.00030 0.00010 0.00030 0.00010 0.00030 0.00010 -0.00014 -0.00014 -0.00014 -0.00034 -0.00034 -0.00033 -0.00014 -0.00014 -0.00014 -0.00033 -0.00034 -0.00034 0.00004 0.00008 -0.00012 -0.00006 -0.00002 -0.00022 -0.00024 0.00001 -0.00014 0.00011 -0.00002 0.00021 0.00008 0.00031 -0.00011 0.00012 -0.00002 0.00008 -0.00011 0.00021 0.00031 0.00012 0.00001 -0.00024 0.00011 -0.00014 0.00004 -0.00012 0.00008 -0.00006 -0.00022 -0.00002 0.00020 0.00014 0.00014 0.00022 0.00034 0.00022 0.00034 0.00018 -0.00007 0.00043 0.00027 -0.00003 0.00026 -0.00003 0.00018 0.00043 -0.00007 0.00026 0.00027 -0.00004 -0.00004 0.00008 0.00011 -0.00008 -0.00003 0.00011 -0.00008 -0.00003 0.00006 -0.00006 -0.00000 -0.00005 -0.00003 -0.00015 0.00005 0.00008 0.00007 -0.00012 0.00004 0.00008 -0.00006 0.00006 -0.00000 0.00004 0.00008 -0.00012 -0.00015 -0.00005 -0.00003 0.00008 0.00007 0.00005 0.00030 0.00010 0.00030 0.00010 0.00030 0.00010 0.00030 0.00010 -0.00014 -0.00014 -0.00014 -0.00034 -0.00034 -0.00033 -0.00014 -0.00014 -0.00014 -0.00033 -0.00034 -0.00034 0.00004 0.00008 -0.00012 -0.00006 -0.00002 -0.00022 -0.00024 0.00001 -0.00014 0.00011 -0.00002 0.00021 0.00008 0.00031 -0.00011 0.00012 -0.00002 0.00008 -0.00011 0.00021 0.00031 0.00012 0.00001 -0.00024 0.00011 -0.00014 0.00004 -0.00012 0.00008 -0.00006 -0.00022 -0.00002 2.05931 2.61141 2.61141 2.06085 2.81518 2.06085 2.81518 2.05523 2.81007 2.52266 2.06294 2.93908 2.05345 2.93908 2.05523 2.52266 2.81007 2.05345 2.06294 2.07455 2.07455 2.13408 2.11114 2.12722 2.04419 2.11114 2.12722 2.04419 2.06960 2.12966 2.08350 2.03690 1.95792 1.56137 1.98865 1.92922 1.94628 2.18780 2.04839 2.04699 2.12966 2.06960 2.08350 2.04839 2.04699 2.18780 1.56137 2.03690 1.95792 1.92922 1.94628 1.98865 0.30579 -2.79635 -2.83580 0.34524 0.30579 -2.79635 -2.83580 0.34524 0.44686 2.78701 -1.52236 -2.65672 -0.31658 1.65724 -1.52236 0.44686 2.78701 1.65724 -2.65672 -0.31658 2.14954 -0.17691 -2.38473 -1.02272 2.93402 0.72621 -0.13683 3.00229 3.03651 -0.10754 1.44731 -1.69654 -0.62004 2.51929 -2.85127 0.28806 1.44731 -0.62004 -2.85127 -1.69654 2.51929 0.28806 3.00229 -0.13683 -0.10754 3.03651 2.14954 -2.38473 -0.17691 -1.02272 0.72621 2.93402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000045 0.000867 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.383103e-07 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 1.0896 1.3818 1.3818 1.0904 1.4895 1.0904 1.4895 1.0875 1.4871 1.3347 1.0915 1.5553 1.0865 1.5553 1.0875 1.3347 1.4871 1.0865 1.0915 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 17 118.8654 118.8654 122.2693 120.9529 121.8851 117.1251 120.9529 121.8851 117.1251 118.5759 122.0239 119.376 116.7085 112.1825 89.4684 113.9384 110.532 111.5095 125.3587 117.3618 117.2794 122.0239 118.5759 119.376 117.3618 117.2794 125.3587 89.4684 116.7085 112.1825 110.532 111.5095 113.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17.5034 -160.2248 -162.4966 19.7752 17.5034 -160.2248 -162.4966 19.7752 25.6113 159.6918 -87.2169 -152.1997 -18.1192 94.9721 -87.2169 25.6113 159.6918 94.9721 -152.1997 -18.1192 123.1572 -10.1407 -136.6277 -58.5939 168.1082 41.6212 -7.8265 172.018 173.9873 -6.1682 82.926 -97.2168 -35.5301 144.3272 -163.3594 16.4978 82.926 -35.5301 -163.3594 -97.2168 144.3272 16.4978 172.018 -7.8265 -6.1682 173.9873 123.1572 -136.6277 -10.1407 -58.5939 41.6212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 79 74 A B 79 74 A B 153 288 153 31 31 426.2657550252 18 18 10 3.24e+00 60 F 0.000000 1.089633 0.000000 1.381824 2.133186 0.000000 1.381824 2.133186 2.420282 0.000000 2.156032 2.485449 3.392405 1.090437 0.000000 2.156032 2.485449 1.090437 3.392405 4.300648 0.000000 2.944449 3.936528 2.534010 2.798669 3.602345 3.469405 0.000000 3.851352 4.751771 3.352224 3.770442 4.455874 4.149743 1.087484 0.000000 2.510503 3.470292 1.489544 2.937794 3.962705 2.211087 1.487062 2.222841 0.000000 2.912105 3.898443 3.068159 2.143536 2.740838 4.141737 1.334710 2.122128 2.437220 0.000000 3.730468 4.601844 4.067385 2.769811 2.989444 5.142489 2.154143 2.543371 3.464113 1.086500 0.000000 3.398197 4.226883 2.153572 3.999179 5.006240 2.419351 2.172551 2.456557 1.091519 3.361468 4.310084 0.000000 2.944449 3.936528 2.798669 2.534010 3.469405 3.602345 2.809880 3.830111 2.471564 2.500544 3.418560 3.367887 0.000000 3.851352 4.751771 3.770442 3.352224 4.149743 4.455874 3.830111 4.805885 3.489626 3.401782 4.180759 4.286988 1.087484 0.000000 2.912105 3.898443 2.143536 3.068159 4.141737 2.740838 2.500544 3.401782 1.555312 2.857081 3.914714 2.203478 1.334710 2.122128 0.000000 2.510503 3.470292 2.937794 1.489544 2.211087 3.962705 2.471564 3.489626 2.784041 1.555312 2.269028 3.851148 1.487062 2.222841 2.437220 0.000000 3.398197 4.226883 3.999179 2.153572 2.419351 5.006240 3.367887 4.286988 3.851148 2.203478 2.470402 4.900283 2.172551 2.456557 3.361468 1.091519 0.000000 3.730468 4.601844 2.769811 4.067385 5.142489 2.989444 3.418560 4.180759 2.269028 3.914714 4.959801 2.470402 2.154143 2.543371 1.086500 3.464113 4.310084 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:0,0,1.7477;0,0,2.8373;.372,1.1515,1.0806;-.372,-1.1515,1.0806;-.923,-1.9422,1.5909;.923,1.9422,1.5909;-1.2182,.6999,-.8399;-2.0212,1.2996,-1.2621;0,1.392,-.3415;-1.281,-.6324,-.7899;-2.1531,-1.2305,-1.0391;.0484,2.4497,-.607;1.2182,-.6999,-.8399;2.0212,-1.2996,-1.2621;1.281,.6324,-.7899;0,-1.392,-.3415;-.0484,-2.4497,-.607;2.1531,1.2305,-1.0391; 2.3932679 2.2616378 2.0235096 (A)|(B)|(B)|(A)|(A)|(B)|(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) (A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B) 1 -347.687877731 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 J ints in memory in symmetry-blocked form, NReq=120227326. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.15D-14 3.03D-09 XBig12= 1.69D+02 9.22D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.15D-14 3.03D-09 XBig12= 6.22D+01 1.83D+00. 33 vectors produced by pass 2 Test12= 1.15D-14 3.03D-09 XBig12= 1.74D+00 2.03D-01. 33 vectors produced by pass 3 Test12= 1.15D-14 3.03D-09 XBig12= 1.16D-02 1.29D-02. 33 vectors produced by pass 4 Test12= 1.15D-14 3.03D-09 XBig12= 6.86D-05 1.08D-03. 33 vectors produced by pass 5 Test12= 1.15D-14 3.03D-09 XBig12= 1.67D-07 3.89D-05. 9 vectors produced by pass 6 Test12= 1.15D-14 3.03D-09 XBig12= 3.74D-10 1.76D-06. 3 vectors produced by pass 7 Test12= 1.15D-14 3.03D-09 XBig12= 5.35D-13 6.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 210 with 33 vectors. Isotropic polarizability for W= 0.000000 82.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT857.100S Fri Mar 1 14:04:04 2024 -10.74954 -10.74954 -10.72365 -10.72362 -10.71812 -10.71812 -10.70405 -10.70405 -10.70240 -1.08069 -0.98264 -0.96552 -0.93544 -0.82588 -0.81853 -0.76070 -0.70151 -0.68071 -0.65832 -0.62912 -0.62186 -0.60492 -0.59789 -0.55241 -0.54275 -0.52433 -0.51282 -0.50192 -0.45979 -0.42928 -0.38985 -0.28969 -0.19940 -0.15160 -0.13883 -0.10529 -0.04835 -0.04289 -0.02705 -0.01574 -0.00114 0.01797 0.01954 0.02341 0.04310 0.04824 0.06996 0.09270 0.12167 0.12697 0.19429 0.24072 0.24601 0.26133 0.32079 0.34157 0.36073 0.36340 0.38218 0.39872 0.43514 0.43594 0.44869 0.49039 0.49817 0.51166 0.51817 0.54076 0.54260 0.54838 0.56335 0.61825 0.63906 0.67549 0.68355 0.68558 0.70330 0.71179 0.71270 0.71419 0.72322 0.72344 0.73725 0.76265 0.78823 0.79065 0.85687 0.91562 0.93020 0.94580 1.00891 1.04385 1.08804 1.10231 1.12926 1.19510 1.27059 1.27774 1.31663 1.33016 1.38207 1.38581 1.42171 1.49060 1.55914 1.61174 1.63437 1.66806 1.67171 1.72233 1.72461 1.78294 1.78327 1.86495 1.87090 1.92787 1.97192 1.99312 2.04174 2.11424 2.11931 2.12450 2.13033 2.16666 2.21982 2.22422 2.24524 2.31597 2.38668 2.41292 2.44153 2.45503 2.49614 2.54199 2.54431 2.56817 2.62674 2.64414 2.71455 2.73525 2.84829 2.85627 3.06734 3.09479 4.19933 4.30028 4.32028 4.42000 4.45436 4.47696 4.57796 4.67804 4.83628 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 -0.150199 0.298905 -0.104235 -0.104235 0.298326 0.298326 -0.051189 0.292921 -0.385326 -0.209666 0.293561 0.291255 -0.051189 0.292921 -0.209666 -0.385326 0.291255 0.293561 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 0.148706 0.194091 0.194091 0.241732 -0.094071 0.083895 0.241732 0.083895 -0.094071 1.00000 74.714 7.199 93.535 0.000 -0.000 79.164 136.324 21.026 201.170 -0.000 0.000 149.324 -7.6688 -0.0012 -0.0009 -0.0008 5.1071 22.9645 41.1297 217.9534 343.6325 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|B|A|B|A|A|B|B|A|A|B|B|A|A|B|B|A|B|A|B|B|A|B|A|A|B|A|B|A|B|A 38.7293 217.9505 343.6304 372.3051 424.6383 477.2840 516.2739 626.9239 626.9865 726.7612 740.8225 753.2175 836.5344 855.7646 876.1920 892.4273 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