Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 171 (5D, 7F) def2SVP 15 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] C2V[C2(CH),SGV(C4H4),X(C4H4)] RTPSSTPSS def2SVP FTS # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq TPSSTPSS/def2SVP 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/Data/PCQC/benchmark(3)/benchmark/Try/redo/TPSSTPSS/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq TPSSTPSS/def 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=2523,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=2523/1,2,3 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 61 31 34 54 A1 A2 B1 B2 57 30 33 51 A1 A2 B1 B2 288 180 422.5578090476 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) -0.00860 0.00635 0.00709 0.01204 0.01266 0.01413 0.01858 0.02316 0.02340 0.02469 0.02840 0.03994 0.04420 0.04508 0.05215 0.06441 0.07911 0.07951 0.09174 0.09752 0.09905 0.09912 0.10106 0.11907 0.12702 0.12950 0.14375 0.14701 0.17919 0.20826 0.22323 0.23157 0.26929 0.28199 0.34908 0.36538 0.36718 0.37172 0.37323 0.38066 0.38248 0.38516 0.38595 0.38603 0.42373 0.45660 0.55691 0.66377 D12 D16 D34 D30 D11 1 0.26864 0.26864 0.26864 0.26864 0.22663 D15 D33 D29 D41 D42 1 2 0.00015410 0.00000000 0.00000025 0.00000025 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 2.93992 2.50866 2.06846 2.80341 2.07455 2.93992 2.93992 2.80341 2.07455 2.93992 2.06846 2.07728 2.64298 2.07728 2.64298 2.06846 2.50866 2.06846 2.06904 2.05615 2.04283 2.18407 1.89938 1.93909 1.85692 1.92800 1.89938 1.93909 1.89938 1.93909 1.85692 1.92800 1.89938 1.93909 2.05615 2.18407 2.04283 2.05694 2.17947 2.04678 2.05694 2.17947 2.04678 2.04283 2.05615 2.18407 2.05615 2.04283 2.18407 2.14277 2.07021 2.07021 1.25552 -2.90116 -0.78843 -1.90250 0.22401 2.33673 0.00000 3.12370 -3.12370 -0.00000 2.13324 -1.00836 0.00000 3.14159 -2.13324 1.00836 0.78843 -2.33673 -1.25552 1.90250 2.90116 -0.22401 -1.25552 1.90250 2.90116 -0.22401 0.78843 -2.33673 -2.13324 1.00836 -0.00000 3.14159 2.13324 -1.00836 2.33673 -0.78843 -1.90250 1.25552 0.22401 -2.90116 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.12370 -3.12370 0.00000 0.00004 0.00020 0.00006 0.00002 0.00004 0.00004 0.00004 0.00002 0.00004 0.00004 0.00006 0.00005 0.00014 0.00005 0.00014 0.00006 0.00020 0.00006 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00016 0.00038 0.00022 0.00008 0.00016 0.00016 0.00016 0.00008 0.00016 0.00016 0.00022 0.00017 0.00036 0.00017 0.00036 0.00022 0.00038 0.00022 0.00019 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 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 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00015 0.00039 0.00022 0.00008 0.00016 0.00015 0.00015 0.00008 0.00016 0.00015 0.00022 0.00017 0.00036 0.00017 0.00036 0.00022 0.00039 0.00022 0.00018 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 2.94007 2.50905 2.06868 2.80350 2.07471 2.94007 2.94007 2.80350 2.07471 2.94007 2.06868 2.07745 2.64334 2.07745 2.64334 2.06868 2.50905 2.06868 2.06922 2.05617 2.04284 2.18405 1.89938 1.93910 1.85690 1.92801 1.89938 1.93910 1.89938 1.93910 1.85690 1.92801 1.89938 1.93910 2.05617 2.18405 2.04284 2.05699 2.17944 2.04676 2.05699 2.17944 2.04676 2.04284 2.05617 2.18405 2.05617 2.04284 2.18405 2.14279 2.07020 2.07020 1.25553 -2.90114 -0.78842 -1.90248 0.22404 2.33676 0.00000 3.12371 -3.12371 0.00000 2.13325 -1.00835 0.00000 3.14159 -2.13325 1.00835 0.78842 -2.33676 -1.25553 1.90248 2.90114 -0.22404 -1.25553 1.90248 2.90114 -0.22404 0.78842 -2.33676 -2.13325 1.00835 0.00000 3.14159 2.13325 -1.00835 2.33676 -0.78842 -1.90248 1.25553 0.22404 -2.90114 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12371 -3.12371 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000038 0.000445 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.326319e-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 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 1.5557 1.3275 1.0946 1.4835 1.0978 1.5557 1.5557 1.4835 1.0978 1.5557 1.0946 1.0993 1.3986 1.0993 1.3986 1.0946 1.3275 1.0946 1.0949 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 18 117.8089 117.0454 125.1383 108.8265 111.1019 106.3935 110.4665 108.8265 111.1019 108.8265 111.1019 106.3935 110.4665 108.8265 111.1019 117.8089 125.1383 117.0454 117.8539 124.8745 117.2716 117.8539 124.8745 117.2716 117.0454 117.8089 125.1383 117.8089 117.0454 125.1383 122.7716 118.6142 118.6142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 71.9359 -166.224 -45.1737 -109.0055 12.8345 133.8848 0.0 178.9746 -178.9746 0.0 122.2255 -57.7745 0.0 180.0 -122.2255 57.7745 45.1737 -133.8848 -71.9359 109.0055 166.224 -12.8345 -71.9359 109.0055 166.224 -12.8345 45.1737 -133.8848 -122.2255 57.7745 0.0 180.0 122.2255 -57.7745 133.8848 -45.1737 -109.0055 71.9359 12.8345 -166.224 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.9746 -178.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.25074 -10.25072 -10.21424 -10.21414 -10.20605 -10.18418 -10.18416 -10.18342 -10.18340 -1.01001 -0.92078 -0.91784 -0.86846 -0.78981 -0.78669 -0.70582 -0.68392 -0.66334 -0.64288 -0.62046 -0.59154 -0.58970 -0.57517 -0.55251 -0.54253 -0.49987 -0.49605 -0.49189 -0.47751 -0.41973 -0.39409 -0.33962 -0.20870 -0.18881 -0.16021 -0.12831 -0.08566 -0.08178 -0.05490 -0.05131 -0.03092 -0.02091 -0.01935 0.00270 0.00932 0.01280 0.03449 0.04525 0.08360 0.09688 0.11061 0.16999 0.18461 0.20093 0.20699 0.21493 0.22566 0.23017 0.23425 0.25512 0.30934 0.32919 0.33051 0.34603 0.35286 0.37901 0.38288 0.38744 0.40589 0.41558 0.42438 0.43415 0.45305 0.45486 0.45766 0.46270 0.48850 0.49486 0.50305 0.50592 0.51224 0.52566 0.53009 0.55502 0.55772 0.57113 0.57665 0.59930 0.64570 0.65981 0.66437 0.66503 0.77146 0.83890 0.85788 0.94815 1.02695 1.05227 1.07040 1.07970 1.08048 1.10462 1.17486 1.26262 1.36065 1.36275 1.38859 1.40054 1.41130 1.42373 1.46142 1.48489 1.50705 1.51590 1.52713 1.53567 1.54622 1.57098 1.59036 1.60259 1.61239 1.61340 1.62771 1.67246 1.68359 1.73631 1.74499 1.76651 1.76729 1.78421 1.81215 1.82615 1.83926 1.84980 1.85094 1.87552 1.87580 1.89477 1.89556 1.91747 1.96812 1.97126 2.03315 2.08096 2.12357 2.14129 2.16436 2.17509 2.22958 2.27462 2.31396 2.32259 2.33525 2.36000 2.43817 2.51731 2.54516 2.57944 2.59018 2.59442 2.60170 2.64660 2.65568 2.73933 2.77333 2.80504 2.82923 2.87333 3.09699 3.20555 3.27387 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 0.009977 0.006989 0.006989 0.009977 0.080607 0.080607 0.097128 0.095465 0.097128 0.095465 0.061279 0.061279 0.009977 0.080607 0.009977 0.080607 0.040945 0.074995 1.00000 0.0000 0.0000 1.7196 1.7196 -44.6132 -34.3675 -40.3256 -0.0000 -0.0000 -0.0000 -4.8444 5.4012 -0.5568 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 22.9753 -0.0000 0.0000 -13.6033 -0.0000 0.0000 3.3525 0.0000 -267.7592 -331.2024 -365.0020 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -99.1841 -105.2184 -106.4386 -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:1.2457,.6638,-.8948;0,1.3896,-.3101;0,-1.3896,-.3101;1.2457,-.6638,-.8948;2.049,1.2938,-1.2895;2.049,-1.2938,-1.2895;0,1.2278,1.1646;0,2.1379,1.7811;0,-1.2278,1.1646;0,-2.1379,1.7811;0,-2.4538,-.5795;0,2.4538,-.5795;-1.2457,-.6638,-.8948;-2.049,-1.2938,-1.2895;-1.2457,.6638,-.8948;-2.049,1.2938,-1.2895;0,0,1.8344;0,0,2.9293; 0.000000 1.555739 0.000000 2.471772 2.779106 0.000000 1.327525 2.471772 1.555739 0.000000 1.094583 2.273109 3.515391 2.152461 0.000000 2.152461 3.515391 2.273109 1.094583 2.587504 0.000000 2.471977 1.483503 3.004174 3.061126 3.197730 4.071764 0.000000 3.299217 2.221026 4.100698 4.069521 3.786778 5.040160 1.099251 0.000000 3.061126 3.004174 1.483503 2.471977 4.071764 3.197730 2.455566 3.421658 0.000000 4.069521 4.100698 2.221026 3.299217 5.040160 3.786778 3.421658 4.275752 1.099251 0.000000 3.371974 3.852771 1.097806 2.203471 4.329749 2.459342 4.073787 5.162916 2.131870 2.381625 0.000000 2.203471 1.097806 3.852771 3.371974 2.459342 4.329749 2.131870 2.381625 4.073787 5.162916 4.907573 0.000000 2.822970 2.471772 1.555739 2.491352 3.852640 3.377552 3.061126 4.069521 2.471977 3.299217 2.203471 3.371974 0.000000 3.852640 3.515391 2.273109 3.377552 4.846586 4.098075 4.071764 5.040160 3.197730 3.786778 2.459342 4.329749 1.094583 0.000000 2.491352 1.555739 2.471772 2.822970 3.377552 3.852640 2.471977 3.299217 3.061126 4.069521 3.371974 2.203471 1.327525 2.152461 0.000000 3.377552 2.273109 3.515391 3.852640 4.098075 4.846586 3.197730 3.786778 4.071764 5.040160 4.329749 2.459342 2.152461 2.587504 1.094583 0.000000 3.072534 2.555302 2.555302 3.072534 3.953616 3.953616 1.398602 2.138540 1.398602 2.138540 3.442073 3.442073 3.072534 3.953616 3.072534 3.953616 0.000000 4.076204 3.524804 3.524804 4.076204 4.865233 4.865233 2.149789 2.426693 2.149789 2.426693 4.281646 4.281646 4.076204 4.865233 4.076204 4.865233 1.094888 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:1.2457,.6638,-.8941;0,1.3896,-.3095;0,-1.3896,-.3095;1.2457,-.6638,-.8941;2.049,1.2938,-1.2889;2.049,-1.2938,-1.2889;0,1.2278,1.1652;0,2.1379,1.7817;0,-1.2278,1.1652;0,-2.1379,1.7817;0,-2.4538,-.5789;0,2.4538,-.5789;-1.2457,-.6638,-.8941;-2.049,-1.2938,-1.2889;-1.2457,.6638,-.8941;-2.049,1.2938,-1.2889;0,0,1.835;0,0,2.9299; 2.2645329 2.2215031 1.8867966 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+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)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1) (A2)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A2)|(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=160492707. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 1.61D-14 3.70D-09 XBig12= 2.32D-01 2.91D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.61D-14 3.70D-09 XBig12= 7.61D-02 1.30D-01. 24 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 5.01D-03 9.10D-03. 24 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 1.02D-04 1.21D-03. 24 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 5.62D-07 1.22D-04. 23 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 5.75D-10 3.61D-06. 10 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 4.14D-13 7.52D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 153 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 -0.001926273 0.013220334 0.000416465 -0.000000000 0.001340050 0.000430765 0.000000000 -0.001340050 0.000430765 -0.001926273 -0.013220334 0.000416465 0.006983346 0.006418766 -0.003335059 0.006983346 -0.006418766 -0.003335059 0.000000000 0.008689359 -0.004610345 0.000000000 0.007559206 0.004734366 -0.000000000 -0.008689359 -0.004610345 -0.000000000 -0.007559206 0.004734366 0.000000000 -0.008194842 -0.001852012 0.000000000 0.008194842 -0.001852012 0.001926273 -0.013220334 0.000416465 -0.006983346 -0.006418766 -0.003335059 0.001926273 0.013220334 0.000416465 -0.006983346 0.006418766 -0.003335059 0.000000000 -0.000000000 0.004939440 0.000000000 -0.000000000 0.009329390 0.013220334 0.005657193 8 -347.842568185 PT1191.800S Fri Mar 1 10:12:18 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 0.090584 0.068268 0.068268 0.090584 0.192593 0.192593 0.090584 0.090584 0.115940 1.00000 -10.25387 -10.25385 -10.21764 -10.21753 -10.21046 -10.18821 -10.18820 -10.18758 -10.18755 -1.00137 -0.91362 -0.91322 -0.86214 -0.78566 -0.78216 -0.70236 -0.67731 -0.65961 -0.63972 -0.61475 -0.58913 -0.58342 -0.57116 -0.55014 -0.53918 -0.49919 -0.49470 -0.48942 -0.47283 -0.41721 -0.39078 -0.33976 -0.21155 -0.19298 -0.16403 -0.13020 -0.08776 -0.08392 -0.05710 -0.05389 -0.03394 -0.02609 -0.02323 -0.00321 0.00560 0.00670 0.03183 0.03984 0.07889 0.08938 0.10412 0.16800 0.17726 0.19567 0.20803 0.21109 0.22330 0.22807 0.23165 0.25948 0.30617 0.32521 0.32808 0.34393 0.34494 0.37268 0.37651 0.38623 0.40007 0.41652 0.41807 0.43381 0.44708 0.45330 0.45584 0.45750 0.48407 0.48474 0.49805 0.50419 0.50524 0.51762 0.52615 0.55368 0.55372 0.56823 0.57829 0.59355 0.63255 0.64590 0.65261 0.65806 0.76508 0.83372 0.84796 0.94242 1.02750 1.04902 1.06744 1.06929 1.07561 1.09972 1.16766 1.25064 1.35393 1.35734 1.38402 1.38829 1.40154 1.41539 1.45414 1.47724 1.49997 1.50481 1.51581 1.52310 1.53737 1.55247 1.57654 1.59008 1.60101 1.60125 1.61313 1.66423 1.67499 1.72740 1.73275 1.75438 1.75732 1.77061 1.79998 1.81438 1.82772 1.83930 1.83941 1.86571 1.87395 1.87530 1.88990 1.90494 1.94628 1.94677 2.01310 2.06033 2.10610 2.11653 2.14680 2.15064 2.20748 2.25176 2.29507 2.29666 2.31370 2.33619 2.41070 2.49398 2.51501 2.55376 2.56098 2.56653 2.57268 2.62252 2.62620 2.70913 2.74164 2.77640 2.79129 2.83847 3.05800 3.15638 3.22242 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 0.003719 -0.015474 -0.015474 0.003719 0.090901 0.090901 0.096329 0.104342 0.096329 0.104342 0.070345 0.070345 0.003719 0.090901 0.003719 0.090901 0.025446 0.084993 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 113.495 0.000 240.803 -0.000 0.000 147.005 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 1.7452 1.7452 -44.7408 -33.9736 -40.3701 -0.0000 0.0000 -0.0000 -5.0460 5.7212 -0.6752 -0.0000 0.0000 -0.0000 0.0000 0.0000 23.9339 -0.0000 -0.0000 -14.1457 0.0000 0.0000 3.4934 -0.0000 -271.5971 -338.2397 -370.9155 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -100.9077 -107.0012 -107.9515 -0.0000 -0.0000 0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(A2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1) 0 1-A1 -347.8425682 9.625E-9 5.017E-5 -3.7515412,4.253562,-0.5020208,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.6866063 -0.000017919 0.000142249 0.000007474 0.000000000 0.000004285 0.000011788 0.000000000 -0.000004285 0.000011788 -0.000017919 -0.000142249 0.000007474 0.000043070 0.000036239 -0.000020893 0.000043070 -0.000036239 -0.000020893 0.000000000 0.000087313 -0.000062611 0.000000000 0.000039482 0.000024682 0.000000000 -0.000087313 -0.000062611 0.000000000 -0.000039482 0.000024682 -0.000000000 -0.000040552 -0.000008853 -0.000000000 0.000040552 -0.000008853 0.000017919 -0.000142249 0.000007474 -0.000043070 -0.000036239 -0.000020893 0.000017919 0.000142249 0.000007474 -0.000043070 0.000036239 -0.000020893 -0.000000000 -0.000000000 0.000072789 0.000000000 -0.000000000 0.000050873 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:1.2457,.6638,-.8948;0,1.3896,-.3101;0,-1.3896,-.3101;1.2457,-.6638,-.8948;2.049,1.2938,-1.2895;2.049,-1.2938,-1.2895;0,1.2278,1.1646;0,2.1379,1.7811;0,-1.2278,1.1646;0,-2.1379,1.7811;0,-2.4538,-.5795;0,2.4538,-.5795;-1.2457,-.6638,-.8948;-2.049,-1.2938,-1.2895;-1.2457,.6638,-.8948;-2.049,1.2938,-1.2895;0,0,1.8344;0,0,2.9293; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RTPSSTPSS def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTPSSTPSS/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2457,.6638,-.8948;0,1.3896,-.3101;0,-1.3896,-.3101;1.2457,-.6638,-.8948;2.049,1.2938,-1.2895;2.049,-1.2938,-1.2895;0,1.2278,1.1646;0,2.1379,1.7811;0,-1.2278,1.1646;0,-2.1379,1.7811;0,-2.4538,-.5795;0,2.4538,-.5795;-1.2457,-.6638,-.8948;-2.049,-1.2938,-1.2895;-1.2457,.6638,-.8948;-2.049,1.2938,-1.2895;0,0,1.8344;0,0,2.9293; 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 1.5557 1.3275 1.0946 1.4835 1.0978 1.5557 1.5557 1.4835 1.0978 1.5557 1.0946 1.0993 1.3986 1.0993 1.3986 1.0946 1.3275 1.0946 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.8089 117.0454 125.1383 108.8265 111.1019 106.3935 110.4665 108.8265 111.1019 108.8265 111.1019 106.3935 110.4665 108.8265 111.1019 117.8089 125.1383 117.0454 117.8539 124.8745 117.2716 117.8539 124.8745 117.2716 117.0454 117.8089 125.1383 117.8089 117.0454 125.1383 122.7716 118.6142 118.6142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 71.9359 -166.224 -45.1737 -109.0055 12.8345 133.8848 0.0 178.9746 -178.9746 0.0 122.2255 -57.7745 0.0 180.0 -122.2255 57.7745 45.1737 -133.8848 -71.9359 109.0055 166.224 -12.8345 -71.9359 109.0055 166.224 -12.8345 45.1737 -133.8848 -122.2255 57.7745 0.0 180.0 122.2255 -57.7745 133.8848 -45.1737 -109.0055 71.9359 12.8345 -166.224 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.9746 -178.9746 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 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. -0.00873 0.00559 0.00708 0.01170 0.01220 0.01357 0.01765 0.02229 0.02247 0.02413 0.02769 0.03850 0.04294 0.04362 0.05111 0.06278 0.07682 0.07699 0.08770 0.09544 0.09652 0.09662 0.09874 0.11582 0.12435 0.12701 0.13901 0.14334 0.17449 0.19583 0.20902 0.21773 0.25273 0.26604 0.32967 0.34270 0.34364 0.34754 0.34757 0.35449 0.35566 0.35610 0.35653 0.35663 0.38020 0.42098 0.50407 0.62372 D12 D16 D34 D30 D11 1 0.26831 0.26831 0.26831 0.26831 0.22610 D15 D33 D29 D41 D42 Angle between quadratic step and forces= 17.53 degrees. 1 2 0.00011935 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 2.93992 2.50866 2.06846 2.80341 2.07455 2.93992 2.93992 2.80341 2.07455 2.93992 2.06846 2.07728 2.64298 2.07728 2.64298 2.06846 2.50866 2.06846 2.06904 2.05615 2.04283 2.18407 1.89938 1.93909 1.85692 1.92800 1.89938 1.93909 1.89938 1.93909 1.85692 1.92800 1.89938 1.93909 2.05615 2.18407 2.04283 2.05694 2.17947 2.04678 2.05694 2.17947 2.04678 2.04283 2.05615 2.18407 2.05615 2.04283 2.18407 2.14277 2.07021 2.07021 1.25552 -2.90116 -0.78843 -1.90250 0.22401 2.33673 0.00000 3.12370 -3.12370 0.00000 2.13324 -1.00836 0.00000 3.14159 -2.13324 1.00836 0.78843 -2.33673 -1.25552 1.90250 2.90116 -0.22401 -1.25552 1.90250 2.90116 -0.22401 0.78843 -2.33673 -2.13324 1.00836 -0.00000 3.14159 2.13324 -1.00836 2.33673 -0.78843 -1.90250 1.25552 0.22401 -2.90116 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12370 -3.12370 -0.00000 0.00004 0.00020 0.00006 0.00002 0.00004 0.00004 0.00004 0.00002 0.00004 0.00004 0.00006 0.00005 0.00014 0.00005 0.00014 0.00006 0.00020 0.00006 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00031 0.00017 0.00006 0.00012 0.00011 0.00011 0.00006 0.00012 0.00011 0.00017 0.00013 0.00029 0.00013 0.00029 0.00017 0.00031 0.00017 0.00014 0.00001 0.00001 -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 0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 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 0.00011 0.00031 0.00017 0.00006 0.00012 0.00011 0.00011 0.00006 0.00012 0.00011 0.00017 0.00013 0.00029 0.00013 0.00029 0.00017 0.00031 0.00017 0.00014 0.00001 0.00001 -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 0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 2.94003 2.50897 2.06863 2.80348 2.07467 2.94003 2.94003 2.80348 2.07467 2.94003 2.06863 2.07741 2.64326 2.07741 2.64326 2.06863 2.50897 2.06863 2.06918 2.05616 2.04284 2.18405 1.89938 1.93910 1.85690 1.92801 1.89938 1.93910 1.89938 1.93910 1.85690 1.92801 1.89938 1.93910 2.05616 2.18405 2.04284 2.05698 2.17945 2.04676 2.05698 2.17945 2.04676 2.04284 2.05616 2.18405 2.05616 2.04284 2.18405 2.14279 2.07020 2.07020 1.25553 -2.90114 -0.78842 -1.90249 0.22403 2.33675 0.00000 3.12371 -3.12371 0.00000 2.13324 -1.00835 0.00000 3.14159 -2.13324 1.00835 0.78842 -2.33675 -1.25553 1.90249 2.90114 -0.22403 -1.25553 1.90249 2.90114 -0.22403 0.78842 -2.33675 -2.13324 1.00835 0.00000 3.14159 2.13324 -1.00835 2.33675 -0.78842 -1.90249 1.25553 0.22403 -2.90114 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12371 -3.12371 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000038 0.000343 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.466877e-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 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 1.5557 1.3275 1.0946 1.4835 1.0978 1.5557 1.5557 1.4835 1.0978 1.5557 1.0946 1.0993 1.3986 1.0993 1.3986 1.0946 1.3275 1.0946 1.0949 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 18 117.8089 117.0454 125.1383 108.8265 111.1019 106.3935 110.4665 108.8265 111.1019 108.8265 111.1019 106.3935 110.4665 108.8265 111.1019 117.8089 125.1383 117.0454 117.8539 124.8745 117.2716 117.8539 124.8745 117.2716 117.0454 117.8089 125.1383 117.8089 117.0454 125.1383 122.7716 118.6142 118.6142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 71.9359 -166.224 -45.1737 -109.0055 12.8345 133.8848 0.0 178.9746 -178.9746 0.0 122.2255 -57.7745 0.0 180.0 -122.2255 57.7745 45.1737 -133.8848 -71.9359 109.0055 166.224 -12.8345 -71.9359 109.0055 166.224 -12.8345 45.1737 -133.8848 -122.2255 57.7745 0.0 180.0 122.2255 -57.7745 133.8848 -45.1737 -109.0055 71.9359 12.8345 -166.224 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.9746 -178.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 61 31 34 54 A1 A2 B1 B2 57 30 33 51 A1 A2 B1 B2 171 288 180 31 31 418.3237335806 18 18 8 4.00e+00 60 F 0.000000 1.555739 0.000000 2.471772 2.779106 0.000000 1.327525 2.471772 1.555739 0.000000 1.094583 2.273109 3.515391 2.152461 0.000000 2.152461 3.515391 2.273109 1.094583 2.587504 0.000000 2.471977 1.483503 3.004174 3.061126 3.197730 4.071764 0.000000 3.299217 2.221026 4.100698 4.069521 3.786778 5.040160 1.099251 0.000000 3.061126 3.004174 1.483503 2.471977 4.071764 3.197730 2.455566 3.421658 0.000000 4.069521 4.100698 2.221026 3.299217 5.040160 3.786778 3.421658 4.275752 1.099251 0.000000 3.371974 3.852771 1.097806 2.203471 4.329749 2.459342 4.073787 5.162916 2.131870 2.381625 0.000000 2.203471 1.097806 3.852771 3.371974 2.459342 4.329749 2.131870 2.381625 4.073787 5.162916 4.907573 0.000000 2.822970 2.471772 1.555739 2.491352 3.852640 3.377552 3.061126 4.069521 2.471977 3.299217 2.203471 3.371974 0.000000 3.852640 3.515391 2.273109 3.377552 4.846586 4.098075 4.071764 5.040160 3.197730 3.786778 2.459342 4.329749 1.094583 0.000000 2.491352 1.555739 2.471772 2.822970 3.377552 3.852640 2.471977 3.299217 3.061126 4.069521 3.371974 2.203471 1.327525 2.152461 0.000000 3.377552 2.273109 3.515391 3.852640 4.098075 4.846586 3.197730 3.786778 4.071764 5.040160 4.329749 2.459342 2.152461 2.587504 1.094583 0.000000 3.072534 2.555302 2.555302 3.072534 3.953616 3.953616 1.398602 2.138540 1.398602 2.138540 3.442073 3.442073 3.072534 3.953616 3.072534 3.953616 0.000000 4.076204 3.524804 3.524804 4.076204 4.865233 4.865233 2.149789 2.426693 2.149789 2.426693 4.281646 4.281646 4.076204 4.865233 4.076204 4.865233 1.094888 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:1.2457,.6638,-.8941;0,1.3896,-.3095;0,-1.3896,-.3095;1.2457,-.6638,-.8941;2.049,1.2938,-1.2889;2.049,-1.2938,-1.2889;0,1.2278,1.1652;0,2.1379,1.7817;0,-1.2278,1.1652;0,-2.1379,1.7817;0,-2.4538,-.5789;0,2.4538,-.5789;-1.2457,-.6638,-.8941;-2.049,-1.2938,-1.2889;-1.2457,.6638,-.8941;-2.049,1.2938,-1.2889;0,0,1.835;0,0,2.9299; 2.2645329 2.2215031 1.8867966 (B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(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)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) 1 -347.842568185 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=160492707. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.61D-14 3.70D-09 XBig12= 2.86D+02 1.24D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.61D-14 3.70D-09 XBig12= 2.27D+02 4.17D+00. 27 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 8.51D+00 4.23D-01. 27 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 7.86D-02 3.97D-02. 27 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 4.49D-04 2.80D-03. 25 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 2.60D-07 5.76D-05. 7 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 1.76D-10 2.00D-06. 3 vectors produced by pass 7 Test12= 1.61D-14 3.70D-09 XBig12= 1.09D-13 5.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 83.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT775.500S Fri Mar 1 10:12:34 2024 -10.25387 -10.25385 -10.21764 -10.21753 -10.21046 -10.18821 -10.18820 -10.18758 -10.18755 -1.00137 -0.91362 -0.91322 -0.86214 -0.78566 -0.78216 -0.70236 -0.67731 -0.65961 -0.63972 -0.61475 -0.58913 -0.58342 -0.57116 -0.55014 -0.53918 -0.49919 -0.49470 -0.48942 -0.47283 -0.41721 -0.39078 -0.33976 -0.21155 -0.19298 -0.16403 -0.13020 -0.08776 -0.08392 -0.05710 -0.05389 -0.03394 -0.02609 -0.02323 -0.00321 0.00560 0.00670 0.03183 0.03984 0.07889 0.08938 0.10412 0.16800 0.17726 0.19567 0.20803 0.21109 0.22330 0.22807 0.23165 0.25948 0.30617 0.32521 0.32808 0.34393 0.34494 0.37268 0.37651 0.38623 0.40007 0.41652 0.41807 0.43381 0.44708 0.45331 0.45584 0.45750 0.48407 0.48474 0.49805 0.50419 0.50524 0.51762 0.52615 0.55368 0.55372 0.56823 0.57829 0.59355 0.63255 0.64590 0.65261 0.65807 0.76508 0.83372 0.84796 0.94242 1.02750 1.04902 1.06744 1.06929 1.07561 1.09972 1.16766 1.25064 1.35393 1.35734 1.38402 1.38829 1.40154 1.41539 1.45414 1.47724 1.49997 1.50481 1.51581 1.52310 1.53737 1.55247 1.57654 1.59008 1.60101 1.60125 1.61313 1.66423 1.67499 1.72740 1.73275 1.75438 1.75732 1.77061 1.79998 1.81438 1.82773 1.83930 1.83941 1.86571 1.87395 1.87530 1.88990 1.90494 1.94628 1.94677 2.01310 2.06033 2.10610 2.11653 2.14680 2.15064 2.20748 2.25176 2.29507 2.29666 2.31370 2.33620 2.41070 2.49398 2.51501 2.55376 2.56098 2.56653 2.57268 2.62252 2.62620 2.70913 2.74164 2.77640 2.79129 2.83847 3.05800 3.15638 3.22242 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 0.003718 -0.015472 -0.015472 0.003718 0.090901 0.090901 0.096329 0.104342 0.096329 0.104342 0.070345 0.070345 0.003718 0.090901 0.003718 0.090901 0.025444 0.084993 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 0.094619 0.054873 0.054873 0.094619 0.200671 0.200671 0.094619 0.094619 0.110437 1.00000 68.234 -0.000 98.993 -0.000 -0.000 82.088 116.139 -0.000 253.003 0.000 0.000 151.142 -288.3784 -12.7617 -4.1983 -1.5297 0.0003 0.0007 0.0009 294.1972 317.6551 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|B1|B2|A1|B2|B1|A2|A1|A2|B1|A1|B1|A1|B2|B1|A2|A1|B2|B2|A2|A1|B2|A2|B1|B1|A1|A1|B2|B2|A2|B1|A2|A1|B2|B2|A1|B2|B1|A1|B2|A1|A1|B2|A2|B2|A1|B1|A1 -288.3783 294.1972 317.6549 364.9261 378.1812 400.6416 405.1971 497.6785 576.3623 677.3961 713.7805 754.5528 789.5334 802.4787 878.3861 881.2972 884.8067 891.2365 912.4511 913.0873 941.3709 1004.1295 1037.7925 1041.3262 1110.4050 1126.4222 1178.2491 1219.1041 1230.7243 1230.9014 1244.3602 1276.6524 1321.8553 1324.7447 1407.4739 1519.8820 1545.3127 1659.4208 1693.7494 3114.8491 3115.7026 3139.8952 3143.0398 3172.6502 3174.2699 3175.5454 3193.0207 3195.8789 2.1895 3.5692 2.0823 2.9862 7.4154 1.7545 3.1151 6.1103 6.6742 1.2358 1.5369 2.4328 4.7399 2.6561 1.9294 3.0489 3.6648 2.9432 2.4103 1.4551 2.8809 2.5025 1.5530 1.5236 1.0175 1.1613 1.3197 1.2273 1.2163 1.2717 1.3163 1.2251 1.4781 1.3372 1.4932 2.6361 4.1468 5.9529 6.8584 1.0885 1.0892 1.0907 1.0925 1.0848 1.0863 1.0956 1.1066 1.1082 0.1073 0.1820 0.1238 0.2343 0.6249 0.1659 0.3013 0.8917 1.3063 0.3341 0.4614 0.8161 1.7408 1.0078 0.8771 1.3952 1.6904 1.3774 1.1823 0.7148 1.5042 1.4866 0.9855 0.9734 0.7392 0.8681 1.0795 1.0747 1.0854 1.1352 1.2009 1.1765 1.5217 1.3827 1.7429 3.5878 5.8344 9.6580 11.5923 6.2224 6.2295 6.3353 6.3590 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