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)] RB3LYP def2SVP FTS #opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq B3LYP/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/bench/B3LYP/TS3_SVP.log # opt=(calcfc,ts,noeigen,maxstep=10,maxcyc=20,gdiis) freq B3LYP/def2SV 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,6=20,8=10,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 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) -0.00638 0.00719 0.00845 0.01218 0.01263 0.01471 0.01978 0.02337 0.02462 0.02553 0.02962 0.04359 0.04531 0.04635 0.05334 0.06899 0.08292 0.08377 0.09469 0.10093 0.10117 0.10178 0.10238 0.12110 0.12772 0.12983 0.15235 0.15349 0.18421 0.21046 0.22801 0.23384 0.27341 0.28305 0.35109 0.36789 0.36929 0.37379 0.37575 0.38216 0.38433 0.38700 0.38770 0.38778 0.42079 0.46203 0.55969 0.67461 D34 D30 D12 D16 D11 1 0.26625 0.26625 0.26625 0.26625 0.23516 D33 D29 D15 D46 D45 1 2 0.00001331 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 2.93331 2.50002 2.06404 2.80148 2.07076 2.93331 2.93331 2.80148 2.07076 2.93331 2.06404 2.07362 2.63316 2.07362 2.63316 2.06404 2.50002 2.06404 2.06475 2.05318 2.05084 2.17899 1.90026 1.93809 1.86205 1.92353 1.90026 1.93809 1.90026 1.93809 1.86205 1.92353 1.90026 1.93809 2.05318 2.17899 2.05084 2.05744 2.18094 2.04480 2.05744 2.18094 2.04480 2.05084 2.05318 2.17899 2.05318 2.05084 2.17899 2.13762 2.07278 2.07278 1.25789 -2.90444 -0.79029 -1.90298 0.21788 2.33202 0.00000 3.12076 -3.12076 0.00000 2.12971 -1.01188 0.00000 3.14159 -2.12971 1.01188 0.79029 -2.33202 -1.25789 1.90298 2.90444 -0.21788 -1.25789 1.90298 2.90444 -0.21788 0.79029 -2.33202 -2.12971 1.01188 -0.00000 3.14159 2.12971 -1.01188 2.33202 -0.79029 -1.90298 1.25789 0.21788 -2.90444 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.12076 -3.12076 0.00000 0.00000 0.00002 0.00001 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 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00004 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.93331 2.50006 2.06407 2.80149 2.07077 2.93331 2.93331 2.80149 2.07077 2.93331 2.06407 2.07364 2.63319 2.07364 2.63319 2.06407 2.50006 2.06407 2.06476 2.05318 2.05084 2.17899 1.90026 1.93809 1.86205 1.92353 1.90026 1.93809 1.90026 1.93809 1.86205 1.92353 1.90026 1.93809 2.05318 2.17899 2.05084 2.05744 2.18094 2.04480 2.05744 2.18094 2.04480 2.05084 2.05318 2.17899 2.05318 2.05084 2.17899 2.13762 2.07278 2.07278 1.25789 -2.90443 -0.79029 -1.90298 0.21788 2.33203 0.00000 3.12076 -3.12076 0.00000 2.12971 -1.01188 0.00000 3.14159 -2.12971 1.01188 0.79029 -2.33203 -1.25789 1.90298 2.90443 -0.21788 -1.25789 1.90298 2.90443 -0.21788 0.79029 -2.33203 -2.12971 1.01188 0.00000 3.14159 2.12971 -1.01188 2.33203 -0.79029 -1.90298 1.25789 0.21788 -2.90443 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12076 -3.12076 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.000038 0.000013 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.964408e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 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 1.5522 1.323 1.0922 1.4825 1.0958 1.5522 1.5522 1.4825 1.0958 1.5522 1.0922 1.0973 1.3934 1.0973 1.3934 1.0922 1.323 1.0922 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 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 18 117.6383 117.5043 124.8472 108.8767 111.0441 106.6876 110.2101 108.8767 111.0441 108.8767 111.0441 106.6876 110.2101 108.8767 111.0441 117.6383 124.8472 117.5043 117.8827 124.9589 117.1584 117.8827 124.9589 117.1584 117.5043 117.6383 124.8472 117.6383 117.5043 124.8472 122.4769 118.7616 118.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0716 -166.4119 -45.2804 -109.0329 12.4836 133.6151 0.0 178.8063 -178.8063 0.0 122.0235 -57.9765 0.0 180.0 -122.0235 57.9765 45.2804 -133.6151 -72.0716 109.0329 166.4119 -12.4836 -72.0716 109.0329 166.4119 -12.4836 45.2804 -133.6151 -122.0235 57.9765 0.0 180.0 122.0235 -57.9765 133.6151 -45.2804 -109.0329 72.0716 12.4836 -166.4119 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8063 -178.8063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.44448 -10.44446 -10.39886 -10.39872 -10.39436 -10.37007 -10.37005 -10.36914 -10.36910 -1.07405 -0.98165 -0.97776 -0.92598 -0.84354 -0.84143 -0.75182 -0.73142 -0.71016 -0.69036 -0.66577 -0.63698 -0.63162 -0.61980 -0.59416 -0.58496 -0.53974 -0.53670 -0.52547 -0.50972 -0.45304 -0.42461 -0.32126 -0.18456 -0.16296 -0.13174 -0.11696 -0.07692 -0.07147 -0.04294 -0.03392 -0.02312 -0.00938 -0.00873 0.01596 0.02136 0.03864 0.05483 0.06495 0.10425 0.11903 0.12769 0.18824 0.20452 0.22294 0.22344 0.23649 0.23661 0.24624 0.25881 0.26942 0.32754 0.34724 0.34797 0.36447 0.37225 0.39932 0.40039 0.41111 0.42676 0.43530 0.43959 0.44957 0.47261 0.47496 0.47634 0.48111 0.50544 0.51045 0.52313 0.52400 0.53446 0.54664 0.54746 0.56852 0.57554 0.58552 0.59748 0.61388 0.66676 0.68711 0.68747 0.68787 0.78295 0.85767 0.87383 0.95764 1.05184 1.08099 1.08477 1.08666 1.10705 1.11777 1.19353 1.27979 1.37196 1.38375 1.40127 1.41458 1.43110 1.44371 1.48200 1.49888 1.52657 1.53668 1.54004 1.54856 1.56891 1.58607 1.60671 1.62173 1.62856 1.63097 1.65241 1.68754 1.69145 1.75653 1.75674 1.77892 1.78325 1.80140 1.82604 1.82838 1.85171 1.85906 1.86921 1.88704 1.90420 1.90760 1.91579 1.93806 1.98787 1.98887 2.05634 2.10505 2.15375 2.16831 2.18973 2.19806 2.25912 2.30297 2.34545 2.34636 2.36294 2.38574 2.46944 2.53314 2.57022 2.59161 2.59560 2.61234 2.62418 2.64921 2.66386 2.75284 2.77515 2.81413 2.85458 2.89148 3.09912 3.19960 3.27099 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 0.008667 0.061885 0.061885 0.008667 0.066459 0.066459 0.095351 0.089321 0.095351 0.089321 0.045855 0.045855 0.008667 0.066459 0.008667 0.066459 0.050552 0.064122 1.00000 0.0000 0.0000 1.9232 1.9232 -45.1883 -34.4522 -40.6121 -0.0000 -0.0000 -0.0000 -5.1041 5.6320 -0.5279 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 23.1614 -0.0000 0.0000 -13.0435 -0.0000 0.0000 4.0361 0.0000 -272.6145 -334.1838 -368.8106 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -100.5032 -106.9704 -106.9295 -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:1.2453,.6615,-.8934;0,1.3815,-.3101;0,-1.3815,-.3101;1.2453,-.6615,-.8934;2.0489,1.2856,-1.2905;2.0489,-1.2856,-1.2905;0,1.2215,1.1637;0,2.1304,1.7786;0,-1.2215,1.1637;0,-2.1304,1.7786;0,-2.4447,-.5754;0,2.4447,-.5754;-1.2453,-.6615,-.8934;-2.0489,-1.2856,-1.2905;-1.2453,.6615,-.8934;-2.0489,1.2856,-1.2905;0,0,1.8342;0,0,2.9268; 0.000000 1.552240 0.000000 2.462698 2.763086 0.000000 1.322953 2.462698 1.552240 0.000000 1.092244 2.273409 3.503240 2.143480 0.000000 2.143480 3.503240 2.273409 1.092244 2.571148 0.000000 2.469047 1.482479 2.991318 3.054206 3.197710 4.062842 0.000000 3.293638 2.218866 4.086085 4.060145 3.785644 5.028522 1.097311 0.000000 3.054206 2.991318 1.482479 2.469047 4.062842 3.197710 2.443008 3.407793 0.000000 4.060145 4.086085 2.218866 3.293638 5.028522 3.785644 3.407793 4.260716 1.097311 0.000000 3.361597 3.835465 1.095799 2.198135 4.315610 2.460274 4.057824 5.145183 2.126248 2.374927 0.000000 2.198135 1.095799 3.835465 3.361597 2.460274 4.315610 2.126248 2.374927 4.057824 5.145183 4.889466 0.000000 2.820082 2.462698 1.552240 2.490514 3.847087 3.376177 3.054206 4.060145 2.469047 3.293638 2.198135 3.361597 0.000000 3.847087 3.503240 2.273409 3.376177 4.837621 4.097777 4.062842 5.028522 3.197710 3.785644 2.460274 4.315610 1.092244 0.000000 2.490514 1.552240 2.462698 2.820082 3.376177 3.847087 2.469047 3.293638 3.054206 4.060145 3.361597 2.198135 1.322953 2.143480 0.000000 3.376177 2.273409 3.503240 3.847087 4.097777 4.837621 3.197710 3.785644 4.062842 5.028522 4.315610 2.460274 2.143480 2.571148 1.092244 0.000000 3.070524 2.550800 2.550800 3.070524 3.951507 3.951507 1.393409 2.131083 1.393409 2.131083 3.432629 3.432629 3.070524 3.951507 3.070524 3.951507 0.000000 4.072150 3.519394 3.519394 4.072150 4.861730 4.861730 2.144880 2.420080 2.144880 2.420080 4.271102 4.271102 4.072150 4.861730 4.072150 4.861730 1.092616 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:1.2453,.6615,-.8931;0,1.3815,-.3097;0,-1.3815,-.3097;1.2453,-.6615,-.8931;2.0489,1.2856,-1.2902;2.0489,-1.2856,-1.2902;0,1.2215,1.1641;0,2.1304,1.779;0,-1.2215,1.1641;0,-2.1304,1.779;0,-2.4447,-.5751;0,2.4447,-.5751;-1.2453,-.6615,-.8931;-2.0489,-1.2856,-1.2902;-1.2453,.6615,-.8931;-2.0489,1.2856,-1.2902;0,0,1.8345;0,0,2.9272; 2.2782008 2.2239791 1.8973302 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (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)|(B2)|(A2)|(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)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(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)|(A1)|(A2)|(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 R1 ints in memory in symmetry-blocked form, NReq=160452875. 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= 1.34D-01 1.76D-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= 3.83D-02 8.04D-02. 24 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 3.13D-03 1.26D-02. 24 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 6.04D-05 1.77D-03. 24 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 5.70D-07 1.34D-04. 24 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 2.28D-09 7.54D-06. 19 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 5.27D-12 3.29D-07. 4 vectors produced by pass 7 Test12= 1.61D-14 3.70D-09 XBig12= 1.06D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 167 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 -0.001733727 0.009831426 0.000594245 0.000000000 -0.001018490 -0.000053402 0.000000000 0.001018490 -0.000053402 -0.001733727 -0.009831426 0.000594245 0.006189924 0.004854680 -0.003010453 0.006189924 -0.004854680 -0.003010453 -0.000000000 0.005607607 -0.003418117 0.000000000 0.006221868 0.004326708 -0.000000000 -0.005607607 -0.003418117 -0.000000000 -0.006221868 0.004326708 0.000000000 -0.006849086 -0.001404609 0.000000000 0.006849086 -0.001404609 0.001733727 -0.009831426 0.000594245 -0.006189924 -0.004854680 -0.003010453 0.001733727 0.009831426 0.000594245 -0.006189924 0.004854680 -0.003010453 0.000000000 0.000000000 0.002954418 0.000000000 -0.000000000 0.007809254 0.009831426 0.004419083 7 -347.764034638 PT819.700S Fri Mar 1 01:13:41 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 0.075126 0.107741 0.107741 0.075126 0.184671 0.184671 0.075126 0.075126 0.114673 1.00000 -10.44712 -10.44710 -10.40150 -10.40136 -10.39766 -10.37289 -10.37288 -10.37207 -10.37204 -1.06709 -0.97616 -0.97347 -0.92091 -0.83995 -0.83747 -0.74832 -0.72605 -0.70667 -0.68730 -0.66099 -0.63419 -0.62699 -0.61554 -0.59177 -0.58229 -0.53874 -0.53452 -0.52365 -0.50642 -0.45074 -0.42204 -0.32173 -0.18663 -0.16589 -0.13460 -0.11853 -0.07828 -0.07310 -0.04446 -0.03621 -0.02524 -0.01233 -0.01158 0.01140 0.01926 0.03462 0.05277 0.06106 0.10032 0.11424 0.12314 0.18659 0.19963 0.21824 0.22482 0.23416 0.23840 0.24674 0.25045 0.27198 0.32502 0.34498 0.34560 0.36203 0.36488 0.39533 0.40185 0.40187 0.42190 0.43419 0.43521 0.44919 0.46773 0.47317 0.47508 0.47636 0.50181 0.50286 0.51902 0.52342 0.52823 0.53963 0.54400 0.56779 0.57259 0.58330 0.59792 0.60971 0.65804 0.67607 0.67717 0.68210 0.77891 0.85470 0.86941 0.95371 1.05148 1.07446 1.07864 1.08177 1.10456 1.11243 1.18844 1.27220 1.36472 1.37993 1.39617 1.40482 1.42417 1.43635 1.47537 1.49333 1.51945 1.52745 1.53134 1.54011 1.56270 1.57478 1.59481 1.61191 1.61994 1.62198 1.64217 1.67996 1.68434 1.74644 1.74842 1.76719 1.77478 1.79066 1.81862 1.81965 1.84071 1.84957 1.86050 1.88280 1.89572 1.90113 1.90303 1.92746 1.96647 1.97102 2.04059 2.08897 2.13964 2.14891 2.17467 2.17919 2.23917 2.28512 2.32438 2.33030 2.34570 2.36670 2.44999 2.51178 2.54871 2.57083 2.57124 2.58904 2.60200 2.63088 2.63804 2.72652 2.75217 2.79076 2.82754 2.86333 3.06435 3.16169 3.23073 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 0.003973 0.043672 0.043672 0.003973 0.074410 0.074410 0.094624 0.096565 0.094624 0.096565 0.052885 0.052885 0.003973 0.074410 0.003973 0.074410 0.039037 0.071941 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 97.222 0.000 194.164 -0.000 0.000 120.257 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 1.9567 1.9567 -45.2475 -34.2430 -40.5832 0.0000 -0.0000 0.0000 -5.2229 5.7816 -0.5587 0.0000 -0.0000 0.0000 -0.0000 -0.0000 23.9708 0.0000 0.0000 -13.5591 -0.0000 0.0000 4.2568 0.0000 -275.8568 -339.1621 -373.6939 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -101.9231 -108.3578 -108.0635 0.0000 0.0000 -0.0000 (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(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)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) (A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(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)|(B2)|(A1)|(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)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(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 -347.7640346 3.717E-9 6.451E-6 -3.8831248,4.2984763,-0.4153515,0.,0.,0. C02V [C2(C1H1),SGV(C4H4),X(C4H4)] 0. 0. 0.7698424 -0.000004893 0.000018557 0.000002389 -0.000000000 -0.000002072 0.000000136 0.000000000 0.000002072 0.000000136 -0.000004893 -0.000018557 0.000002389 0.000006145 0.000004949 -0.000003020 0.000006145 -0.000004949 -0.000003020 0.000000000 0.000007975 -0.000007839 0.000000000 0.000004969 0.000003243 0.000000000 -0.000007975 -0.000007839 0.000000000 -0.000004969 0.000003243 -0.000000000 -0.000004593 -0.000001059 -0.000000000 0.000004593 -0.000001059 0.000004893 -0.000018557 0.000002389 -0.000006145 -0.000004949 -0.000003020 0.000004893 0.000018557 0.000002389 -0.000006145 0.000004949 -0.000003020 -0.000000000 -0.000000000 0.000007206 -0.000000000 0.000000000 0.000006356 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:1.2453,.6615,-.8934;0,1.3815,-.3101;0,-1.3815,-.3101;1.2453,-.6615,-.8934;2.0489,1.2856,-1.2905;2.0489,-1.2856,-1.2905;0,1.2215,1.1637;0,2.1304,1.7786;0,-1.2215,1.1637;0,-2.1304,1.7786;0,-2.4447,-.5754;0,2.4447,-.5754;-1.2453,-.6615,-.8934;-2.0489,-1.2856,-1.2905;-1.2453,.6615,-.8934;-2.0489,1.2856,-1.2905;0,0,1.8342;0,0,2.9268; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 15 C2V[C2(CH),SGV(C4H4),X(C4H4)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;7;9;13;15;17;5;6;8;10;11;12;14;16;18/rA:18nC0C0C0C0H0H0C0H0C0H0H0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2453,.6615,-.8934;0,1.3815,-.3101;0,-1.3815,-.3101;1.2453,-.6615,-.8934;2.0489,1.2856,-1.2905;2.0489,-1.2856,-1.2905;0,1.2215,1.1637;0,2.1304,1.7786;0,-1.2215,1.1637;0,-2.1304,1.7786;0,-2.4447,-.5754;0,2.4447,-.5754;-1.2453,-.6615,-.8934;-2.0489,-1.2856,-1.2905;-1.2453,.6615,-.8934;-2.0489,1.2856,-1.2905;0,0,1.8342;0,0,2.9268; 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 1.5522 1.323 1.0922 1.4825 1.0958 1.5522 1.5522 1.4825 1.0958 1.5522 1.0922 1.0973 1.3934 1.0973 1.3934 1.0922 1.323 1.0922 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.6383 117.5043 124.8472 108.8767 111.0441 106.6876 110.2101 108.8767 111.0441 108.8767 111.0441 106.6876 110.2101 108.8767 111.0441 117.6383 124.8472 117.5043 117.8827 124.9589 117.1584 117.8827 124.9589 117.1584 117.5043 117.6383 124.8472 117.6383 117.5043 124.8472 122.4769 118.7616 118.7616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.0716 -166.4119 -45.2804 -109.0329 12.4836 133.6151 0.0 178.8063 -178.8063 0.0 122.0235 -57.9765 0.0 180.0 -122.0235 57.9765 45.2804 -133.6151 -72.0716 109.0329 166.4119 -12.4836 -72.0716 109.0329 166.4119 -12.4836 45.2804 -133.6151 -122.0235 57.9765 0.0 180.0 122.0235 -57.9765 133.6151 -45.2804 -109.0329 72.0716 12.4836 -166.4119 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8063 -178.8063 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. -0.00638 0.00710 0.00810 0.01191 0.01233 0.01429 0.01917 0.02275 0.02395 0.02505 0.02914 0.04253 0.04450 0.04550 0.05258 0.06751 0.08096 0.08180 0.09208 0.09931 0.09938 0.10008 0.10084 0.11869 0.12562 0.12794 0.14848 0.15062 0.18080 0.20066 0.21733 0.22333 0.25962 0.26929 0.33375 0.34859 0.34951 0.35376 0.35381 0.36098 0.36221 0.36257 0.36299 0.36308 0.38939 0.43565 0.52060 0.64459 D12 D16 D34 D30 D11 1 0.26594 0.26594 0.26594 0.26594 0.23525 D15 D33 D29 D41 D46 Angle between quadratic step and forces= 19.46 degrees. 1 2 0.00001251 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 2.93331 2.50002 2.06404 2.80148 2.07076 2.93331 2.93331 2.80148 2.07076 2.93331 2.06404 2.07362 2.63316 2.07362 2.63316 2.06404 2.50002 2.06404 2.06475 2.05318 2.05084 2.17899 1.90026 1.93809 1.86205 1.92353 1.90026 1.93809 1.90026 1.93809 1.86205 1.92353 1.90026 1.93809 2.05318 2.17899 2.05084 2.05744 2.18094 2.04480 2.05744 2.18094 2.04480 2.05084 2.05318 2.17899 2.05318 2.05084 2.17899 2.13762 2.07278 2.07278 1.25789 -2.90444 -0.79029 -1.90298 0.21788 2.33202 -0.00000 3.12076 -3.12076 0.00000 2.12971 -1.01188 0.00000 3.14159 -2.12971 1.01188 0.79029 -2.33202 -1.25789 1.90298 2.90444 -0.21788 -1.25789 1.90298 2.90444 -0.21788 0.79029 -2.33202 -2.12971 1.01188 -0.00000 3.14159 2.12971 -1.01188 2.33202 -0.79029 -1.90298 1.25789 0.21788 -2.90444 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.12076 -3.12076 0.00000 0.00000 0.00002 0.00001 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 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00004 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00004 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.93331 2.50006 2.06407 2.80149 2.07077 2.93331 2.93331 2.80149 2.07077 2.93331 2.06407 2.07363 2.63319 2.07363 2.63319 2.06407 2.50006 2.06407 2.06476 2.05318 2.05084 2.17899 1.90026 1.93809 1.86205 1.92353 1.90026 1.93809 1.90026 1.93809 1.86205 1.92353 1.90026 1.93809 2.05318 2.17899 2.05084 2.05744 2.18094 2.04480 2.05744 2.18094 2.04480 2.05084 2.05318 2.17899 2.05318 2.05084 2.17899 2.13762 2.07278 2.07278 1.25789 -2.90443 -0.79029 -1.90298 0.21788 2.33203 0.00000 3.12076 -3.12076 0.00000 2.12971 -1.01188 0.00000 3.14159 -2.12971 1.01188 0.79029 -2.33203 -1.25789 1.90298 2.90443 -0.21788 -1.25789 1.90298 2.90443 -0.21788 0.79029 -2.33203 -2.12971 1.01188 0.00000 3.14159 2.12971 -1.01188 2.33203 -0.79029 -1.90298 1.25789 0.21788 -2.90443 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.12076 -3.12076 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.000036 0.000013 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.979682e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 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 1.5522 1.323 1.0922 1.4825 1.0958 1.5522 1.5522 1.4825 1.0958 1.5522 1.0922 1.0973 1.3934 1.0973 1.3934 1.0922 1.323 1.0922 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 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 18 117.6383 117.5043 124.8472 108.8767 111.0441 106.6876 110.2101 108.8767 111.0441 108.8767 111.0441 106.6876 110.2101 108.8767 111.0441 117.6383 124.8472 117.5043 117.8827 124.9589 117.1584 117.8827 124.9589 117.1584 117.5043 117.6383 124.8472 117.6383 117.5043 124.8472 122.4769 118.7616 118.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0716 -166.4119 -45.2804 -109.0329 12.4836 133.6151 0.0 178.8063 -178.8063 0.0 122.0235 -57.9765 0.0 180.0 -122.0235 57.9765 45.2804 -133.6151 -72.0716 109.0329 166.4119 -12.4836 -72.0716 109.0329 166.4119 -12.4836 45.2804 -133.6151 -122.0235 57.9765 0.0 180.0 122.0235 -57.9765 133.6151 -45.2804 -109.0329 72.0716 12.4836 -166.4119 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 178.8063 -178.8063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 419.2730138009 18 18 8 4.00e+00 60 F 0.000000 1.552240 0.000000 2.462698 2.763086 0.000000 1.322953 2.462698 1.552240 0.000000 1.092244 2.273409 3.503240 2.143480 0.000000 2.143480 3.503240 2.273409 1.092244 2.571148 0.000000 2.469047 1.482479 2.991318 3.054206 3.197710 4.062842 0.000000 3.293638 2.218866 4.086085 4.060145 3.785644 5.028522 1.097311 0.000000 3.054206 2.991318 1.482479 2.469047 4.062842 3.197710 2.443008 3.407793 0.000000 4.060145 4.086085 2.218866 3.293638 5.028522 3.785644 3.407793 4.260716 1.097311 0.000000 3.361597 3.835465 1.095799 2.198135 4.315610 2.460274 4.057824 5.145183 2.126248 2.374927 0.000000 2.198135 1.095799 3.835465 3.361597 2.460274 4.315610 2.126248 2.374927 4.057824 5.145183 4.889466 0.000000 2.820082 2.462698 1.552240 2.490514 3.847087 3.376177 3.054206 4.060145 2.469047 3.293638 2.198135 3.361597 0.000000 3.847087 3.503240 2.273409 3.376177 4.837621 4.097777 4.062842 5.028522 3.197710 3.785644 2.460274 4.315610 1.092244 0.000000 2.490514 1.552240 2.462698 2.820082 3.376177 3.847087 2.469047 3.293638 3.054206 4.060145 3.361597 2.198135 1.322953 2.143480 0.000000 3.376177 2.273409 3.503240 3.847087 4.097777 4.837621 3.197710 3.785644 4.062842 5.028522 4.315610 2.460274 2.143480 2.571148 1.092244 0.000000 3.070524 2.550800 2.550800 3.070524 3.951507 3.951507 1.393409 2.131083 1.393409 2.131083 3.432629 3.432629 3.070524 3.951507 3.070524 3.951507 0.000000 4.072150 3.519394 3.519394 4.072150 4.861730 4.861730 2.144880 2.420080 2.144880 2.420080 4.271102 4.271102 4.072150 4.861730 4.072150 4.861730 1.092616 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:1.2453,.6615,-.8931;0,1.3815,-.3097;0,-1.3815,-.3097;1.2453,-.6615,-.8931;2.0489,1.2856,-1.2902;2.0489,-1.2856,-1.2902;0,1.2215,1.1641;0,2.1304,1.779;0,-1.2215,1.1641;0,-2.1304,1.779;0,-2.4447,-.5751;0,2.4447,-.5751;-1.2453,-.6615,-.8931;-2.0489,-1.2856,-1.2902;-1.2453,.6615,-.8931;-2.0489,1.2856,-1.2902;0,0,1.8345;0,0,2.9272; 2.2782008 2.2239791 1.8973302 (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)|(A1)|(A2)|(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)|(B2)|(A1)|(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)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A2)|(B2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A2)|(B2)|(A2)|(A1)|(B2) 1 -347.764034638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=160452875. 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= 1.66D+02 8.84D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.61D-14 3.70D-09 XBig12= 8.79D+01 2.49D+00. 27 vectors produced by pass 2 Test12= 1.61D-14 3.70D-09 XBig12= 3.79D+00 2.77D-01. 27 vectors produced by pass 3 Test12= 1.61D-14 3.70D-09 XBig12= 3.36D-02 3.21D-02. 27 vectors produced by pass 4 Test12= 1.61D-14 3.70D-09 XBig12= 1.82D-04 1.52D-03. 27 vectors produced by pass 5 Test12= 1.61D-14 3.70D-09 XBig12= 4.76D-07 8.19D-05. 17 vectors produced by pass 6 Test12= 1.61D-14 3.70D-09 XBig12= 7.90D-10 4.21D-06. 4 vectors produced by pass 7 Test12= 1.61D-14 3.70D-09 XBig12= 1.04D-12 1.46D-07. 2 vectors produced by pass 8 Test12= 1.61D-14 3.70D-09 XBig12= 1.35D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 185 with 27 vectors. Isotropic polarizability for W= 0.000000 81.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT549.200S Fri Mar 1 01:13:52 2024 -10.44712 -10.44710 -10.40150 -10.40136 -10.39766 -10.37289 -10.37288 -10.37207 -10.37204 -1.06709 -0.97616 -0.97347 -0.92091 -0.83995 -0.83747 -0.74832 -0.72605 -0.70667 -0.68730 -0.66099 -0.63419 -0.62699 -0.61554 -0.59177 -0.58229 -0.53874 -0.53452 -0.52365 -0.50642 -0.45074 -0.42204 -0.32173 -0.18663 -0.16589 -0.13460 -0.11853 -0.07828 -0.07310 -0.04446 -0.03621 -0.02524 -0.01233 -0.01158 0.01140 0.01926 0.03462 0.05277 0.06106 0.10032 0.11424 0.12314 0.18659 0.19963 0.21824 0.22482 0.23416 0.23840 0.24674 0.25045 0.27198 0.32502 0.34498 0.34560 0.36203 0.36488 0.39533 0.40185 0.40187 0.42190 0.43419 0.43521 0.44919 0.46773 0.47317 0.47508 0.47636 0.50181 0.50286 0.51902 0.52342 0.52823 0.53963 0.54400 0.56779 0.57259 0.58330 0.59792 0.60971 0.65804 0.67607 0.67717 0.68210 0.77891 0.85470 0.86941 0.95371 1.05148 1.07446 1.07864 1.08177 1.10456 1.11243 1.18844 1.27220 1.36472 1.37993 1.39617 1.40482 1.42417 1.43635 1.47537 1.49333 1.51945 1.52745 1.53134 1.54011 1.56270 1.57478 1.59481 1.61191 1.61994 1.62198 1.64217 1.67996 1.68434 1.74644 1.74842 1.76719 1.77478 1.79066 1.81862 1.81965 1.84071 1.84957 1.86050 1.88280 1.89572 1.90113 1.90303 1.92746 1.96647 1.97102 2.04059 2.08897 2.13964 2.14891 2.17467 2.17919 2.23917 2.28512 2.32438 2.33031 2.34570 2.36670 2.44999 2.51178 2.54871 2.57083 2.57124 2.58904 2.60200 2.63088 2.63804 2.72652 2.75217 2.79076 2.82754 2.86333 3.06435 3.16169 3.23073 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 0.003972 0.043673 0.043673 0.003972 0.074410 0.074410 0.094624 0.096565 0.094624 0.096565 0.052885 0.052885 0.003972 0.074410 0.003972 0.074410 0.039037 0.071941 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 0.078382 0.096558 0.096558 0.078382 0.191189 0.191189 0.078382 0.078382 0.110978 1.00000 66.189 -0.000 98.115 -0.000 0.000 79.149 98.934 0.000 200.399 0.000 0.000 122.536 -243.9127 -2.7461 -0.0014 -0.0011 -0.0010 1.8581 6.2252 303.4383 366.8156 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|B1|A2|B2|A1|A2|B1|A1|B1|A1|B2|B1|A1|A2|B2|A2|B2|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 -243.9127 303.4383 366.8156 374.9704 403.0635 421.6495 422.6424 517.7031 595.4116 688.9504 724.9403 767.0677 802.7912 812.4504 895.2108 904.3282 906.5989 921.5016 942.9791 944.9466 952.5739 1019.7351 1059.1168 1063.4316 1126.0388 1140.1041 1186.8797 1230.4702 1252.9727 1254.0010 1263.4596 1295.1954 1339.8074 1340.8643 1417.9824 1537.2630 1563.2291 1688.6818 1722.3549 3142.4796 3143.2860 3168.7550 3171.5529 3202.6213 3204.1490 3205.1334 3222.1971 3224.7431 2.2133 3.5350 3.0718 2.8760 1.7336 3.0550 3.7366 6.0472 6.5809 1.2371 1.5676 2.4012 4.8191 2.6219 1.8976 3.6870 3.1901 3.9239 1.3651 1.9288 2.8221 2.3706 1.5640 1.5492 1.0177 1.1644 1.3005 1.1616 1.3176 1.3157 1.3327 1.2294 1.4691 1.3277 1.5041 2.7395 4.2447 6.0430 6.9091 1.0893 1.0899 1.0914 1.0929 1.0857 1.0872 1.0960 1.1066 1.1082 0.0776 0.1918 0.2435 0.2383 0.1659 0.3200 0.3933 0.9549 1.3746 0.3460 0.4854 0.8324 1.8299 1.0197 0.8960 1.7766 1.5449 1.9632 0.7152 1.0147 1.5087 1.4524 1.0336 1.0322 0.7603 0.8918 1.0793 1.0362 1.2187 1.2190 1.2534 1.2151 1.5538 1.4064 1.7818 3.8143 6.1114 10.1532 12.0758 6.3379 6.3445 6.4567 6.4772 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