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) 15 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] C2V[C2(CH),SGV(C4H4),X(C4H4)] RPBEPBE 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq em=gd3bj PBEPBE/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2379,.6549,-.8869;0,1.3705,-.3083;0,-1.3705,-.3083;1.2379,-.6549,-.8869;2.0319,1.2734,-1.2796;2.0319,-1.2734,-1.2796;0,1.2089,1.1564;0,2.1109,1.7622;0,-1.2089,1.1564;0,-2.1109,1.7622;0,-2.4235,-.5723;0,2.4235,-.5723;-1.2379,-.6549,-.8869;-2.0319,-1.2734,-1.2796;-1.2379,.6549,-.8869;-2.0319,1.2734,-1.2796;0,0,1.8235;0,0,2.9051; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Wentao/benchmark(3)/benchmark/Try/redo631/em=gd3bj PBEPBE/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq em=gd3bj PBE 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=1009,124=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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=1009,124=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 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.5425 1.3097 1.0805 1.4736 1.0856 1.5425 1.5425 1.4736 1.0856 1.5425 1.0805 1.0865 1.3808 1.0865 1.3808 1.0805 1.3097 1.0805 1.0816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.6421 117.4212 124.9253 108.7835 111.0251 106.7433 110.3707 108.7835 111.0251 108.7835 111.0251 106.7433 110.3707 108.7835 111.0251 117.6421 124.9253 117.4212 117.5898 125.1832 117.2271 117.5898 125.1832 117.2271 117.4212 117.6421 124.9253 117.6421 117.4212 124.9253 122.2213 118.8893 118.8893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 16 72.011 -166.346 -45.2137 -109.1588 12.4842 133.6166 0.0 178.7336 -178.7336 0.0 122.0411 -57.9589 0.0 180.0 -122.0411 57.9589 45.2137 -133.6166 -72.011 109.1588 166.346 -12.4842 -72.011 109.1588 166.346 -12.4842 45.2137 -133.6166 -122.0411 57.9589 0.0 180.0 122.0411 -57.9589 133.6166 -45.2137 -109.1588 72.011 12.4842 -166.346 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.7336 -178.7336 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 53 26 28 46 A1 A2 B1 B2 53 26 28 46 A1 A2 B1 B2 288 153 422.5578090476 8 4.00e+00 60 F Berny optimization. saddle point Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00957 0.00469 0.00659 0.01135 0.01246 0.01288 0.01727 0.02175 0.02240 0.02364 0.02728 0.03890 0.04352 0.04440 0.05173 0.06427 0.07831 0.07893 0.09039 0.09663 0.09675 0.09678 0.10004 0.11750 0.12581 0.12755 0.14301 0.14492 0.17623 0.20671 0.22254 0.22936 0.26952 0.27938 0.34778 0.36079 0.36173 0.36480 0.36579 0.37452 0.37590 0.37813 0.37892 0.37906 0.41949 0.45206 0.55329 0.65557 D12 D34 D16 D30 D11 1 0.26797 0.26797 0.26797 0.26797 0.22423 D33 D15 D29 D41 D46 1 2 0.00008807 0.00000000 0.00000020 0.00000020 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 2.93671 2.50804 2.06533 2.79919 2.07516 2.93671 2.93671 2.79919 2.07516 2.93671 2.06533 2.07494 2.64190 2.07494 2.64190 2.06533 2.50804 2.06533 2.06727 2.05776 2.03888 2.18642 1.89702 1.93960 1.85650 1.93183 1.89702 1.93960 1.89702 1.93960 1.85650 1.93183 1.89702 1.93960 2.05776 2.18642 2.03888 2.05558 2.18018 2.04742 2.05558 2.18018 2.04742 2.03888 2.05776 2.18642 2.05776 2.03888 2.18642 2.14365 2.06977 2.06977 1.25480 -2.89835 -0.78498 -1.90241 0.22763 2.34099 0.00000 3.12452 -3.12452 -0.00000 2.13475 -1.00684 0.00000 3.14159 -2.13475 1.00684 0.78498 -2.34099 -1.25480 1.90241 2.89835 -0.22763 -1.25480 1.90241 2.89835 -0.22763 0.78498 -2.34099 -2.13475 1.00684 -0.00000 3.14159 2.13475 -1.00684 2.34099 -0.78498 -1.90241 1.25480 0.22763 -2.89835 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.12452 -3.12452 -0.00000 0.00002 0.00015 0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00003 0.00003 0.00010 0.00003 0.00010 0.00003 0.00015 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 0.00026 0.00011 0.00002 0.00011 0.00007 0.00007 0.00002 0.00011 0.00007 0.00011 0.00009 0.00023 0.00009 0.00023 0.00011 0.00026 0.00011 0.00010 0.00001 0.00003 -0.00004 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00026 0.00010 0.00003 0.00011 0.00006 0.00006 0.00003 0.00011 0.00006 0.00010 0.00009 0.00023 0.00009 0.00023 0.00010 0.00026 0.00010 0.00010 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 2.93678 2.50830 2.06543 2.79921 2.07526 2.93678 2.93678 2.79921 2.07526 2.93678 2.06543 2.07503 2.64213 2.07503 2.64213 2.06543 2.50830 2.06543 2.06736 2.05777 2.03890 2.18640 1.89702 1.93960 1.85649 1.93183 1.89702 1.93960 1.89702 1.93960 1.85649 1.93183 1.89702 1.93960 2.05777 2.18640 2.03890 2.05562 2.18017 2.04740 2.05562 2.18017 2.04740 2.03890 2.05777 2.18640 2.05777 2.03890 2.18640 2.14367 2.06976 2.06976 1.25481 -2.89833 -0.78497 -1.90240 0.22764 2.34100 0.00000 3.12452 -3.12452 0.00000 2.13476 -1.00683 0.00000 3.14159 -2.13476 1.00683 0.78497 -2.34100 -1.25481 1.90240 2.89833 -0.22764 -1.25481 1.90240 2.89833 -0.22764 0.78497 -2.34100 -2.13476 1.00683 0.00000 3.14159 2.13476 -1.00683 2.34100 -0.78497 -1.90240 1.25481 0.22764 -2.89833 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12452 -3.12452 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000026 0.000279 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.279213e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.554 1.3272 1.0929 1.4813 1.0981 1.554 1.554 1.4813 1.0981 1.554 1.0929 1.098 1.398 1.098 1.398 1.0929 1.3272 1.0929 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.9011 116.8194 125.2728 108.6913 111.1307 106.3696 110.6858 108.6913 111.1307 108.6913 111.1307 106.3696 110.6858 108.6913 111.1307 117.9011 125.2728 116.8194 117.7761 124.9154 117.3085 117.7761 124.9154 117.3085 116.8194 117.9011 125.2728 117.9011 116.8194 125.2728 122.8223 118.5888 118.5888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 71.8946 -166.0631 -44.9762 -109.0003 13.042 134.129 0.0 179.0218 -179.0218 0.0 122.3124 -57.6876 0.0 180.0 -122.3124 57.6876 44.9762 -134.129 -71.8946 109.0003 166.0631 -13.042 -71.8946 109.0003 166.0631 -13.042 44.9762 -134.129 -122.3124 57.6876 0.0 180.0 122.3124 -57.6876 134.129 -44.9762 -109.0003 71.8946 13.042 -166.0631 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 179.0218 -179.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2379,.6549,-.8869;0,1.3705,-.3083;0,-1.3705,-.3083;1.2379,-.6549,-.8869;2.0319,1.2734,-1.2796;2.0319,-1.2734,-1.2796;0,1.2089,1.1564;0,2.1109,1.7622;0,-1.2089,1.1564;0,-2.1109,1.7622;0,-2.4235,-.5723;0,2.4235,-.5723;-1.2379,-.6549,-.8869;-2.0319,-1.2734,-1.2796;-1.2379,.6549,-.8869;-2.0319,1.2734,-1.2796;0,0,1.8235;0,0,2.9051; 0.000000 1.542460 0.000000 2.443165 2.740954 0.000000 1.309716 2.443165 1.542460 0.000000 1.080456 2.254232 3.473093 2.122037 0.000000 2.122037 3.473093 2.254232 1.080456 2.546856 0.000000 2.452410 1.473568 2.966255 3.030022 3.172867 4.028033 0.000000 3.266483 2.198868 4.050562 4.024847 3.752679 4.983489 1.086540 0.000000 3.030022 2.966255 1.473568 2.452410 4.028033 3.172867 2.417868 3.374694 0.000000 4.024847 4.050562 2.198868 3.266483 4.983489 3.752679 3.374694 4.221898 1.086540 0.000000 3.332792 3.803150 1.085620 2.181586 4.277399 2.439579 4.022819 5.100101 2.112744 2.355318 0.000000 2.181586 1.085620 3.803150 3.332792 2.439579 4.277399 2.112744 2.355318 4.022819 5.100101 4.846992 0.000000 2.800810 2.443165 1.542460 2.475718 3.816261 3.350849 3.030022 4.024847 2.452410 3.266483 2.181586 3.332792 0.000000 3.816261 3.473093 2.254232 3.350849 4.795923 4.063792 4.028033 4.983489 3.172867 3.752679 2.439579 4.277399 1.080456 0.000000 2.475718 1.542460 2.443165 2.800810 3.350849 3.816261 2.452410 3.266483 3.030022 4.024847 3.332792 2.181586 1.309716 2.122037 0.000000 3.350849 2.254232 3.473093 3.816261 4.063792 4.795923 3.172867 3.752679 4.028033 4.983489 4.277399 2.439579 2.122037 2.546856 1.080456 0.000000 3.050768 2.534286 2.534286 3.050768 3.921681 3.921681 1.380764 2.111839 1.380764 2.111839 3.407819 3.407819 3.050768 3.921681 3.050768 3.921681 0.000000 4.042277 3.493396 3.493396 4.042277 4.823071 4.823071 2.125874 2.400488 2.125874 2.400488 4.238587 4.238587 4.042277 4.823071 4.042277 4.823071 1.081588 0.000000 C9H9(1+) C2V 4 C2V 4 C2V 4 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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2379,.6549,-.8869;0,1.3705,-.3083;0,-1.3705,-.3083;1.2379,-.6549,-.8869;2.0319,1.2734,-1.2796;2.0319,-1.2734,-1.2796;0,1.2089,1.1564;0,2.1109,1.7622;0,-1.2089,1.1564;0,-2.1109,1.7622;0,-2.4235,-.5723;0,2.4235,-.5723;-1.2379,-.6549,-.8869;-2.0319,-1.2734,-1.2796;-1.2379,.6549,-.8869;-2.0319,1.2734,-1.2796;0,0,1.8235;0,0,2.9051; 2.3151798 2.2536354 1.9278068 -10.14687 -10.14687 -10.11091 -10.11088 -10.10393 -10.08154 -10.08154 -10.08072 -10.08072 -0.99556 -0.90803 -0.90583 -0.85659 -0.77919 -0.77586 -0.69615 -0.67206 -0.65308 -0.63254 -0.60867 -0.58006 -0.57931 -0.56330 -0.54179 -0.53151 -0.48905 -0.48449 -0.48317 -0.46960 -0.41028 -0.38486 -0.33597 -0.20644 -0.18816 -0.15779 -0.12153 -0.06943 -0.06910 -0.04058 -0.03999 -0.01165 -0.00802 -0.00483 0.00756 0.01708 0.02635 0.04886 0.05415 0.10519 0.10595 0.13995 0.19719 0.20391 0.23327 0.27423 0.27513 0.29937 0.30789 0.31145 0.32587 0.36357 0.36553 0.37683 0.40553 0.40912 0.42984 0.43078 0.45358 0.46869 0.49872 0.50111 0.50964 0.50999 0.60895 0.61195 0.62477 0.62579 0.63371 0.63836 0.64486 0.64710 0.66079 0.67851 0.68600 0.71839 0.73723 0.75708 0.78756 0.86978 0.90228 0.90603 0.92795 0.95059 0.97514 1.07038 1.11850 1.15386 1.16742 1.20552 1.21490 1.21512 1.24611 1.35566 1.44589 1.44732 1.50074 1.50601 1.54522 1.54729 1.61637 1.61701 1.65846 1.66807 1.67679 1.71576 1.72039 1.72642 1.78336 1.84264 1.85112 1.91363 1.94303 1.96085 1.96717 2.02990 2.09157 2.14107 2.16144 2.16596 2.16791 2.19571 2.27203 2.30086 2.32483 2.36167 2.38150 2.38322 2.43574 2.54670 2.57893 2.64589 2.68912 2.76818 2.81361 3.82504 3.96206 3.96348 4.00796 4.08821 4.11796 4.18132 4.27738 4.47000 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H H C H C H H H C H C H C H -0.088689 -0.328614 -0.328614 -0.088689 0.231484 0.231484 -0.001515 0.245984 -0.001515 0.245984 0.226591 0.226591 -0.088689 0.231484 -0.088689 0.231484 -0.086657 0.230585 1.00000 0.0000 -0.0000 1.6606 1.6606 -43.6950 -33.6129 -39.5821 -0.0000 0.0000 -0.0000 -4.7316 5.3504 -0.6188 -0.0000 0.0000 -0.0000 0.0000 -0.0000 23.7620 -0.0000 -0.0000 -14.7324 -0.0000 0.0000 3.0893 0.0000 -260.6645 -327.0718 -358.6798 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -97.6813 -103.1759 -104.9338 -0.0000 0.0000 0.0000 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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2441,.6636,-.8924;0,1.3908,-.3107;0,-1.3908,-.3107;1.2441,-.6636,-.8924;2.0458,1.2947,-1.2841;2.0458,-1.2947,-1.2841;0,1.2276,1.1615;0,2.1368,1.7771;0,-1.2276,1.1615;0,-2.1368,1.7771;0,-2.4546,-.5831;0,2.4546,-.5831;-1.2441,-.6636,-.8924;-2.0458,-1.2947,-1.2841;-1.2441,.6636,-.8924;-2.0458,1.2947,-1.2841;0,0,1.8305;0,0,2.9245; 0.000000 1.554042 0.000000 2.471195 2.781615 0.000000 1.327199 2.471195 1.554042 0.000000 1.092925 2.267630 3.513550 2.152026 0.000000 2.152026 3.513550 2.267630 1.092925 2.589462 0.000000 2.466699 1.481267 3.003907 3.056647 3.189200 4.065530 0.000000 3.293130 2.217136 4.099152 4.064056 3.776996 5.033079 1.098012 0.000000 3.056647 3.003907 1.481267 2.466699 4.065530 3.189200 2.455159 3.420214 0.000000 4.064056 4.099152 2.217136 3.293130 5.033079 3.776996 3.420214 4.273544 1.098012 0.000000 3.371481 3.855066 1.098126 2.202573 4.328349 2.454032 4.074582 5.162514 2.132889 2.381521 0.000000 2.202573 1.098126 3.855066 3.371481 2.454032 4.328349 2.132889 2.381521 4.074582 5.162514 4.909254 0.000000 2.820076 2.471195 1.554042 2.488246 3.848681 3.372775 3.056647 4.064056 2.466699 3.293130 2.202573 3.371481 0.000000 3.848681 3.513550 2.267630 3.372775 4.842233 4.091687 4.065530 5.033079 3.189200 3.776996 2.454032 4.328349 1.092925 0.000000 2.488246 1.554042 2.471195 2.820076 3.372775 3.848681 2.466699 3.293130 3.056647 4.064056 3.371481 2.202573 1.327199 2.152026 0.000000 3.372775 2.267630 3.513550 3.848681 4.091687 4.842233 3.189200 3.776996 4.065530 5.033079 4.328349 2.454032 2.152026 2.589462 1.092925 0.000000 3.066361 2.553278 2.553278 3.066361 3.944937 3.944937 1.398033 2.137438 1.398033 2.137438 3.442459 3.442459 3.066361 3.944937 3.066361 3.944937 0.000000 4.069006 3.521473 3.521473 4.069006 4.855275 4.855275 2.148233 2.425307 2.148233 2.425307 4.281111 4.281111 4.069006 4.855275 4.069006 4.855275 1.093951 0.000000 C9H9(1+) C2V 4 C2V 4 C2V 4 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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2441,.6636,-.8916;0,1.3908,-.3099;0,-1.3908,-.3099;1.2441,-.6636,-.8916;2.0458,1.2947,-1.2833;2.0458,-1.2947,-1.2833;0,1.2276,1.1623;0,2.1368,1.7779;0,-1.2276,1.1623;0,-2.1368,1.7779;0,-2.4546,-.5823;0,2.4546,-.5823;-1.2441,-.6636,-.8916;-2.0458,-1.2947,-1.2833;-1.2441,.6636,-.8916;-2.0458,1.2947,-1.2833;0,0,1.8313;0,0,2.9252; 2.2662382 2.2300713 1.8907877 = 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 (A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) 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=86943649. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 2.43D-01 3.07D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.31D-01 1.41D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 6.09D-03 1.11D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 7.94D-05 1.44D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.71D-07 1.23D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 4.38D-10 3.27D-06. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.19D-13 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 152 with 27 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 6 6 6 1 1 6 1 6 1 1 1 6 1 6 1 6 1 -0.001744192 0.013513592 0.000519578 -0.000000000 0.001535622 0.000882743 0.000000000 -0.001535622 0.000882743 -0.001744192 -0.013513592 0.000519578 0.005900925 0.006008955 -0.002804526 0.005900925 -0.006008955 -0.002804526 0.000000000 0.008412293 -0.005011567 -0.000000000 0.006882849 0.004041655 0.000000000 -0.008412293 -0.005011567 0.000000000 -0.006882849 0.004041655 -0.000000000 -0.008317880 -0.002108154 -0.000000000 0.008317880 -0.002108154 0.001744192 -0.013513592 0.000519578 -0.005900925 -0.006008955 -0.002804526 0.001744192 0.013513592 0.000519578 -0.005900925 0.006008955 -0.002804526 -0.000000000 -0.000000000 0.004876586 0.000000000 -0.000000000 0.008653850 0.013513592 0.005494581 8 -347.582559939 PT255.900S Fri Mar 1 16:03:01 2024 1-A1. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 13 15 17 C C C C C C C C C 0.142795 -0.102023 -0.102023 0.142795 0.244469 0.244469 0.142795 0.142795 0.143927 1.00000 -10.14983 -10.14983 -10.11423 -10.11421 -10.10820 -10.08559 -10.08559 -10.08489 -10.08489 -0.98776 -0.90208 -0.90102 -0.85058 -0.77539 -0.77163 -0.69369 -0.66602 -0.64976 -0.62979 -0.60334 -0.57767 -0.57416 -0.56010 -0.53987 -0.52839 -0.48857 -0.48369 -0.48096 -0.46495 -0.40773 -0.38164 -0.33589 -0.20901 -0.19193 -0.16148 -0.12386 -0.07255 -0.07236 -0.04384 -0.04341 -0.01597 -0.01524 -0.01117 0.00150 0.01172 0.02145 0.04263 0.04963 0.09956 0.10019 0.13513 0.19368 0.19771 0.22534 0.27424 0.27670 0.30366 0.30922 0.30997 0.32598 0.35781 0.36088 0.37249 0.40340 0.40507 0.42586 0.43371 0.44548 0.46069 0.49737 0.50211 0.50428 0.50755 0.60614 0.61324 0.61694 0.61950 0.62644 0.63022 0.63853 0.64976 0.65675 0.66947 0.67612 0.70894 0.73353 0.75335 0.78427 0.85995 0.89431 0.90098 0.91785 0.94798 0.97570 1.05813 1.11145 1.14963 1.16746 1.20761 1.21040 1.21384 1.24334 1.34953 1.44059 1.44345 1.49088 1.49836 1.54102 1.54248 1.58860 1.60975 1.64133 1.65466 1.65984 1.70031 1.70675 1.70729 1.76098 1.82929 1.83300 1.88869 1.92431 1.94926 1.95228 2.00302 2.06523 2.13185 2.13743 2.14388 2.14729 2.17311 2.25421 2.28863 2.30754 2.35243 2.36024 2.37703 2.41251 2.52849 2.55144 2.62954 2.67376 2.73248 2.77831 3.80333 3.94396 3.95293 3.99581 4.08344 4.11321 4.17317 4.26630 4.44795 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H H C H C H H H C H C H C H -0.091684 -0.324843 -0.324843 -0.091684 0.232869 0.232869 -0.000178 0.247010 -0.000178 0.247010 0.227149 0.227149 -0.091684 0.232869 -0.091684 0.232869 -0.094329 0.231314 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 112.011 0.000 248.455 -0.000 0.000 147.695 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 1.6741 1.6741 -43.8208 -33.1717 -39.6786 0.0000 0.0000 -0.0000 -4.9305 5.7187 -0.7882 0.0000 0.0000 -0.0000 0.0000 -0.0000 24.5860 -0.0000 -0.0000 -15.1320 0.0000 -0.0000 3.1098 0.0000 -263.8778 -333.9645 -363.1346 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -99.2544 -104.7652 -106.3025 0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) (B2)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (B2)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) 0 1-A1 -347.5825599 8.015E-9 3.799E-5 -3.6656899,4.2517058,-0.5860159,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.6586453 -0.000010118 0.000114894 0.000004652 0.000000000 -0.000004948 0.000010639 -0.000000000 0.000004948 0.000010639 -0.000010118 -0.000114894 0.000004652 0.000022166 0.000018947 -0.000011046 0.000022166 -0.000018947 -0.000011046 0.000000000 0.000067257 -0.000047044 0.000000000 0.000021462 0.000012993 0.000000000 -0.000067257 -0.000047044 0.000000000 -0.000021462 0.000012993 -0.000000000 -0.000029238 -0.000006402 -0.000000000 0.000029238 -0.000006402 0.000010118 -0.000114894 0.000004652 -0.000022166 -0.000018947 -0.000011046 0.000010118 0.000114894 0.000004652 -0.000022166 0.000018947 -0.000011046 -0.000000000 0.000000000 0.000055435 0.000000000 -0.000000000 0.000029769 108.0963 AuxInfo=1/0/N:1;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2441,.6636,-.8924;0,1.3908,-.3107;0,-1.3908,-.3107;1.2441,-.6636,-.8924;2.0458,1.2947,-1.2841;2.0458,-1.2947,-1.2841;0,1.2276,1.1615;0,2.1368,1.7771;0,-1.2276,1.1615;0,-2.1368,1.7771;0,-2.4546,-.5831;0,2.4546,-.5831;-1.2441,-.6636,-.8924;-2.0458,-1.2947,-1.2841;-1.2441,.6636,-.8924;-2.0458,1.2947,-1.2841;0,0,1.8305;0,0,2.9245; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RPBEPBE 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBEPBE/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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2441,.6636,-.8924;0,1.3908,-.3107;0,-1.3908,-.3107;1.2441,-.6636,-.8924;2.0458,1.2947,-1.2841;2.0458,-1.2947,-1.2841;0,1.2276,1.1615;0,2.1368,1.7771;0,-1.2276,1.1615;0,-2.1368,1.7771;0,-2.4546,-.5831;0,2.4546,-.5831;-1.2441,-.6636,-.8924;-2.0458,-1.2947,-1.2841;-1.2441,.6636,-.8924;-2.0458,1.2947,-1.2841;0,0,1.8305;0,0,2.9245; 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 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.554 1.3272 1.0929 1.4813 1.0981 1.554 1.554 1.4813 1.0981 1.554 1.0929 1.098 1.398 1.098 1.398 1.0929 1.3272 1.0929 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.9011 116.8194 125.2728 108.6913 111.1307 106.3696 110.6858 108.6913 111.1307 108.6913 111.1307 106.3696 110.6858 108.6913 111.1307 117.9011 125.2728 116.8194 117.7761 124.9154 117.3085 117.7761 124.9154 117.3085 116.8194 117.9011 125.2728 117.9011 116.8194 125.2728 122.8223 118.5888 118.5888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 13 2 2 2 2 2 2 4 4 4 4 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01000 0.00375 0.00662 0.01106 0.01166 0.01238 0.01636 0.02090 0.02153 0.02321 0.02658 0.03744 0.04229 0.04293 0.05051 0.06272 0.07626 0.07651 0.08674 0.09436 0.09466 0.09492 0.09764 0.11435 0.12333 0.12535 0.13876 0.14136 0.17153 0.19625 0.21037 0.21753 0.25497 0.26636 0.32996 0.33698 0.34007 0.34262 0.34274 0.34967 0.35216 0.35266 0.35301 0.35319 0.37751 0.41808 0.50100 0.62058 D12 D16 D34 D30 D11 1 0.26804 0.26804 0.26804 0.26804 0.22303 D33 D15 D29 D42 D41 Angle between quadratic step and forces= 16.47 degrees. 1 2 0.00007433 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 2.93671 2.50804 2.06533 2.79919 2.07516 2.93671 2.93671 2.79919 2.07516 2.93671 2.06533 2.07494 2.64190 2.07494 2.64190 2.06533 2.50804 2.06533 2.06727 2.05776 2.03888 2.18642 1.89702 1.93960 1.85650 1.93183 1.89702 1.93960 1.89702 1.93960 1.85650 1.93183 1.89702 1.93960 2.05776 2.18642 2.03888 2.05558 2.18018 2.04742 2.05558 2.18018 2.04742 2.03888 2.05776 2.18642 2.05776 2.03888 2.18642 2.14365 2.06977 2.06977 1.25480 -2.89835 -0.78498 -1.90241 0.22763 2.34099 0.00000 3.12452 -3.12452 -0.00000 2.13475 -1.00684 0.00000 3.14159 -2.13475 1.00684 0.78498 -2.34099 -1.25480 1.90241 2.89835 -0.22763 -1.25480 1.90241 2.89835 -0.22763 0.78498 -2.34099 -2.13475 1.00684 -0.00000 3.14159 2.13475 -1.00684 2.34099 -0.78498 -1.90241 1.25480 0.22763 -2.89835 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.12452 -3.12452 -0.00000 0.00002 0.00015 0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00003 0.00003 0.00010 0.00003 0.00010 0.00003 0.00015 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00023 0.00009 0.00002 0.00009 0.00005 0.00005 0.00002 0.00009 0.00005 0.00009 0.00007 0.00020 0.00007 0.00020 0.00009 0.00023 0.00009 0.00008 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00005 0.00023 0.00009 0.00002 0.00009 0.00005 0.00005 0.00002 0.00009 0.00005 0.00009 0.00007 0.00020 0.00007 0.00020 0.00009 0.00023 0.00009 0.00008 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 2.93676 2.50827 2.06541 2.79921 2.07525 2.93676 2.93676 2.79921 2.07525 2.93676 2.06541 2.07501 2.64210 2.07501 2.64210 2.06541 2.50827 2.06541 2.06735 2.05777 2.03890 2.18640 1.89702 1.93960 1.85649 1.93183 1.89702 1.93960 1.89702 1.93960 1.85649 1.93183 1.89702 1.93960 2.05777 2.18640 2.03890 2.05561 2.18017 2.04741 2.05561 2.18017 2.04741 2.03890 2.05777 2.18640 2.05777 2.03890 2.18640 2.14366 2.06976 2.06976 1.25481 -2.89834 -0.78497 -1.90241 0.22763 2.34100 0.00000 3.12452 -3.12452 -0.00000 2.13476 -1.00684 0.00000 3.14159 -2.13476 1.00684 0.78497 -2.34100 -1.25481 1.90241 2.89834 -0.22763 -1.25481 1.90241 2.89834 -0.22763 0.78497 -2.34100 -2.13476 1.00684 0.00000 3.14159 2.13476 -1.00684 2.34100 -0.78497 -1.90241 1.25481 0.22763 -2.89834 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12452 -3.12452 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000026 0.000234 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.577646e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 3 3 3 4 7 7 9 9 13 13 15 17 2 4 5 7 12 15 4 9 11 13 6 8 17 10 17 14 15 16 18 1.554 1.3272 1.0929 1.4813 1.0981 1.554 1.554 1.4813 1.0981 1.554 1.0929 1.098 1.398 1.098 1.398 1.0929 1.3272 1.0929 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 1 1 1 7 7 12 4 4 4 9 9 11 1 1 3 2 2 8 3 3 10 3 3 14 2 2 13 7 7 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 4 5 5 7 12 15 12 15 15 9 11 13 11 13 13 3 6 6 8 17 17 10 17 17 14 15 15 13 16 16 9 18 18 117.9011 116.8194 125.2728 108.6913 111.1307 106.3696 110.6858 108.6913 111.1307 108.6913 111.1307 106.3696 110.6858 108.6913 111.1307 117.9011 125.2728 116.8194 117.7761 124.9154 117.3085 117.7761 124.9154 117.3085 116.8194 117.9011 125.2728 117.9011 116.8194 125.2728 122.8223 118.5888 118.5888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 2 2 5 5 1 1 12 12 15 15 1 1 7 7 12 12 9 9 11 11 13 13 4 4 11 11 13 13 4 4 9 9 11 11 2 2 8 8 3 3 10 10 3 3 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 9 9 9 9 13 13 13 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 15 15 15 7 12 15 7 12 15 3 6 3 6 8 17 8 17 8 17 13 16 13 16 13 16 1 6 1 6 1 6 10 17 10 17 10 17 14 15 14 15 14 15 9 18 9 18 7 18 7 18 2 16 2 71.8946 -166.0631 -44.9762 -109.0003 13.042 134.129 0.0 179.0218 -179.0218 0.0 122.3124 -57.6876 0.0 180.0 -122.3124 57.6876 44.9762 -134.129 -71.8946 109.0003 166.0631 -13.042 -71.8946 109.0003 166.0631 -13.042 44.9762 -134.129 -122.3124 57.6876 0.0 180.0 122.3124 -57.6876 134.129 -44.9762 -109.0003 71.8946 13.042 -166.0631 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 179.0218 -179.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 53 26 28 46 A1 A2 B1 B2 53 26 28 46 A1 A2 B1 B2 153 288 153 31 31 418.7415241229 18 18 8 4.00e+00 60 F 0.000000 1.554042 0.000000 2.471195 2.781615 0.000000 1.327199 2.471195 1.554042 0.000000 1.092925 2.267630 3.513550 2.152026 0.000000 2.152026 3.513550 2.267630 1.092925 2.589462 0.000000 2.466699 1.481267 3.003907 3.056647 3.189200 4.065530 0.000000 3.293130 2.217136 4.099152 4.064056 3.776996 5.033079 1.098012 0.000000 3.056647 3.003907 1.481267 2.466699 4.065530 3.189200 2.455159 3.420214 0.000000 4.064056 4.099152 2.217136 3.293130 5.033079 3.776996 3.420214 4.273544 1.098012 0.000000 3.371481 3.855066 1.098126 2.202573 4.328349 2.454032 4.074582 5.162514 2.132889 2.381521 0.000000 2.202573 1.098126 3.855066 3.371481 2.454032 4.328349 2.132889 2.381521 4.074582 5.162514 4.909254 0.000000 2.820076 2.471195 1.554042 2.488246 3.848681 3.372775 3.056647 4.064056 2.466699 3.293130 2.202573 3.371481 0.000000 3.848681 3.513550 2.267630 3.372775 4.842233 4.091687 4.065530 5.033079 3.189200 3.776996 2.454032 4.328349 1.092925 0.000000 2.488246 1.554042 2.471195 2.820076 3.372775 3.848681 2.466699 3.293130 3.056647 4.064056 3.371481 2.202573 1.327199 2.152026 0.000000 3.372775 2.267630 3.513550 3.848681 4.091687 4.842233 3.189200 3.776996 4.065530 5.033079 4.328349 2.454032 2.152026 2.589462 1.092925 0.000000 3.066361 2.553278 2.553278 3.066361 3.944937 3.944937 1.398033 2.137438 1.398033 2.137438 3.442459 3.442459 3.066361 3.944937 3.066361 3.944937 0.000000 4.069006 3.521473 3.521473 4.069006 4.855275 4.855275 2.148233 2.425307 2.148233 2.425307 4.281111 4.281111 4.069006 4.855275 4.069006 4.855275 1.093951 0.000000 C9H9(1+) C2V 4 C2V 4 C2V 4 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;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2441,.6636,-.8916;0,1.3908,-.3099;0,-1.3908,-.3099;1.2441,-.6636,-.8916;2.0458,1.2947,-1.2833;2.0458,-1.2947,-1.2833;0,1.2276,1.1623;0,2.1368,1.7779;0,-1.2276,1.1623;0,-2.1368,1.7779;0,-2.4546,-.5823;0,2.4546,-.5823;-1.2441,-.6636,-.8916;-2.0458,-1.2947,-1.2833;-1.2441,.6636,-.8916;-2.0458,1.2947,-1.2833;0,0,1.8313;0,0,2.9252; 2.2662382 2.2300713 1.8907877 (B2)|(A1)|(B2)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B2)|(A2)|(B2)|(A2)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(B2) 1 -347.582559939 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=86943649. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 3.03D+02 1.28D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 2.28D+02 4.11D+00. 27 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 7.97D+00 4.94D-01. 27 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.21D-02 2.46D-02. 27 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.74D-04 1.49D-03. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.46D-07 3.95D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 4.38D-11 6.97D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 2.23D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 166 with 27 vectors. Isotropic polarizability for W= 0.000000 80.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT211.800S Fri Mar 1 16:03:44 2024 -10.14983 -10.14983 -10.11423 -10.11421 -10.10821 -10.08559 -10.08559 -10.08489 -10.08489 -0.98776 -0.90207 -0.90102 -0.85058 -0.77539 -0.77163 -0.69369 -0.66602 -0.64976 -0.62979 -0.60334 -0.57767 -0.57416 -0.56010 -0.53987 -0.52839 -0.48857 -0.48369 -0.48096 -0.46495 -0.40773 -0.38164 -0.33589 -0.20901 -0.19193 -0.16148 -0.12386 -0.07255 -0.07236 -0.04384 -0.04341 -0.01597 -0.01524 -0.01117 0.00150 0.01172 0.02145 0.04263 0.04964 0.09956 0.10019 0.13513 0.19368 0.19771 0.22534 0.27424 0.27670 0.30366 0.30922 0.30997 0.32598 0.35781 0.36088 0.37249 0.40340 0.40507 0.42586 0.43371 0.44548 0.46069 0.49737 0.50211 0.50428 0.50755 0.60614 0.61324 0.61694 0.61950 0.62644 0.63022 0.63853 0.64976 0.65675 0.66947 0.67612 0.70894 0.73353 0.75335 0.78427 0.85995 0.89431 0.90098 0.91785 0.94798 0.97570 1.05813 1.11145 1.14963 1.16746 1.20761 1.21040 1.21384 1.24334 1.34953 1.44059 1.44345 1.49088 1.49836 1.54102 1.54248 1.58860 1.60975 1.64133 1.65466 1.65984 1.70031 1.70675 1.70729 1.76098 1.82929 1.83300 1.88869 1.92431 1.94926 1.95228 2.00302 2.06523 2.13185 2.13743 2.14388 2.14729 2.17311 2.25421 2.28863 2.30754 2.35243 2.36024 2.37703 2.41251 2.52849 2.55144 2.62954 2.67376 2.73248 2.77831 3.80333 3.94396 3.95293 3.99581 4.08344 4.11321 4.17317 4.26630 4.44795 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H H C H C H H H C H C H C H -0.091684 -0.324841 -0.324841 -0.091684 0.232869 0.232869 -0.000178 0.247010 -0.000178 0.247010 0.227149 0.227149 -0.091684 0.232869 -0.091684 0.232869 -0.094330 0.231314 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 13 15 17 C C C C C C C C C 0.141184 -0.097692 -0.097692 0.141184 0.246832 0.246832 0.141184 0.141184 0.136984 1.00000 65.081 -0.000 96.995 -0.000 -0.000 79.120 114.419 0.000 260.899 0.000 0.000 151.434 -312.2009 -9.7347 -0.0007 0.0002 0.0006 0.8663 3.5106 262.7955 294.9739 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 A2|B2|B1|A1|B2|B1|A2|A1|A2|B1|A1|B1|A1|B2|A2|B2|B1|A1|A2|B2|A1|B2|B1|A2|B1|A1|A1|B2|A2|B2|B1|A2|A1|B2|B2|A1|B2|B1|A1|B2|A1|A1|B2|A1|A2|B2|B1|A1 -312.2009 262.7954 294.9739 367.0950 376.1579 388.9441 397.2984 498.5963 574.6535 657.9137 699.1813 748.2439 791.2361 804.9432 857.8411 860.5739 866.6696 880.3008 891.7859 898.4696 938.3314 1000.1206 1010.7334 1019.2063 1109.1679 1123.7349 1178.8713 1214.9901 1219.8425 1224.0807 1236.2327 1263.8528 1312.3711 1314.4514 1398.3909 1510.3962 1535.0060 1651.8968 1686.1689 3086.1391 3086.9804 3115.8378 3119.2751 3152.6279 3155.9862 3157.3594 3175.3274 3178.2703 2.1484 1.9860 3.5738 2.9390 7.3280 1.7404 3.1745 6.1449 6.7206 1.2376 1.5003 2.3288 5.0510 2.6707 1.5850 1.8941 2.0158 3.8074 2.6330 4.8112 2.9078 2.5775 1.5288 1.5749 1.0157 1.1533 1.3172 1.3790 1.2546 1.0822 1.3117 1.2241 1.4836 1.3363 1.4989 2.6418 4.2363 6.0639 6.9819 1.0872 1.0878 1.0896 1.0915 1.0943 1.0843 1.0857 1.1046 1.1064 0.1234 0.0808 0.1832 0.2333 0.6109 0.1551 0.2952 0.9000 1.3076 0.3156 0.4321 0.7682 1.8631 1.0196 0.6872 0.8265 0.8921 1.7384 1.2337 2.2883 1.5084 1.5190 0.9202 0.9639 0.7362 0.8581 1.0786 1.1993 1.0999 0.9554 1.1811 1.1520 1.5055 1.3604 1.7269 3.5508 5.8811 9.7492 11.6957 6.1008 6.1077 6.2327 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