Gaussian 09 GINC-HCN036 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 11-Feb-2025 Gaussian 09 12-Aug-2010 AM64L-G09RevB.01 21 21 (5D, 7F) SVP RTPSSTPSS SVP FOpt #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FULL OPT freq=noraman nosymm scf=(maxcyc=400,xqc) 181.09090959999997 -1 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;18;19;20;21;16;7;8;9;10;13;14;15;17/rA:21nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-7.9144,-3.0163,1.7819;-6.5651,-2.9596,2.1233;-5.843,-1.6919,2.2647;-6.666,-.5105,1.995;-8.0132,-.6039,1.6564;-8.6839,-1.8504,1.5363;-8.3927,-4.0041,1.7006;-6.0135,-3.8871,2.3191;-6.2068,.4847,2.0607;-8.5698,.3267,1.47;-4.493,-1.6557,2.6122;-3.6072,-.4465,2.6749;-2.9768,-.2987,1.761;-4.1835,.4861,2.8147;-2.8881,-.5133,3.5192;-3.7802,-2.8821,2.7481;-3.7679,-3.32,1.8709;-10.1732,-1.9302,1.1529;-10.8284,-.8689,1.6696;-10.7041,-3.0698,1.6447;-10.2928,-1.9217,-.1918; g09 Output=4trifluorometil1hidroetilbencenodespC_n1_1.log nproc=56 MEM=16GB Chk=x4trifluorometil1hidroetilbencenodespC_n1_1 #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FUL 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=18,7=101,11=2,16=1,24=110,25=1,30=1,70=32201,71=1,72=2,74=2523/1,2,3 4//1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 6/7=3,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=18,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=2,74=2523/1,2,3 4/5=5,16=3/1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 1 1 1 1 12 12 1 1 1 16 1 12 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 18 18 18 2 6 7 3 8 4 11 5 9 6 10 18 12 16 13 14 15 17 19 20 21 1.393 1.4183 1.1005 1.4657 1.0968 1.4648 1.3945 1.3922 1.098 1.4206 1.1003 1.54 1.5003 1.425 1.1201 1.1052 1.111 0.9805 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 6 6 6 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 18 18 18 18 18 18 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 18 18 12 16 16 13 14 15 14 15 15 17 19 20 21 20 21 21 122.3065 118.4049 119.2885 122.4159 119.7632 117.806 113.765 121.5583 124.6736 122.2989 119.0109 118.6902 122.4302 118.2948 119.2737 116.7771 121.6844 121.5382 127.0805 119.0631 113.2207 113.8642 112.1801 111.438 106.5765 105.2942 106.9839 107.7712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 3 3 16 16 16 3 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 18 18 18 18 18 18 12 12 12 12 12 12 16 16 3 8 3 8 5 18 5 18 4 11 4 11 5 9 5 9 12 16 12 16 6 10 6 10 1 18 1 18 19 20 21 19 20 21 13 14 15 13 14 15 17 17 0.5132 179.0832 -179.5772 -1.0072 -0.1044 179.6889 179.9867 -0.22 -0.8661 179.7549 -179.4627 1.1583 0.895 -179.0545 -179.7483 0.3022 174.2921 4.0911 -5.0169 -175.2179 -0.5747 179.8471 179.375 -0.2032 0.1352 -179.6585 179.7094 -0.0843 146.3787 26.3787 -93.6213 -33.8378 -153.8378 86.1622 -97.9592 23.1889 143.1211 72.725 -166.1268 -46.1946 63.5564 -107.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 107 126 0.10000e-02 0.10000e-05 F 21 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Berny optimization. local minimum Step number 17 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. 0.00089 0.00252 0.00709 0.00838 0.01237 0.01390 0.01651 0.01682 0.01737 0.01919 0.01991 0.02028 0.02167 0.02494 0.06938 0.07187 0.08523 0.11919 0.14984 0.15861 0.15986 0.16012 0.16023 0.16047 0.16143 0.16352 0.18729 0.20816 0.22002 0.22668 0.22977 0.24187 0.25010 0.25140 0.25426 0.26800 0.30267 0.31548 0.32527 0.32740 0.33148 0.33631 0.33675 0.33922 0.34083 0.35250 0.36227 0.38947 0.40658 0.41282 0.41427 0.42234 0.45091 0.47228 0.48565 0.51699 0.53452 -6.08569091e-10 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000386 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.029495e-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 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 18 18 18 2 6 7 3 8 4 11 5 9 6 10 18 12 16 13 14 15 17 19 20 21 1.3815 1.4304 1.0976 1.4732 1.0986 1.4697 1.3841 1.3786 1.0968 1.4373 1.098 1.4589 1.4974 1.4074 1.1128 1.102 1.1113 0.9771 1.3788 1.3723 1.4087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 6 6 6 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 18 18 18 18 18 18 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 18 18 12 16 16 13 14 15 14 15 15 17 19 20 21 20 21 21 122.1546 118.9241 118.9027 122.5792 118.1339 119.2487 113.7714 121.9184 124.3078 122.5758 118.8989 118.5224 122.2156 118.8028 118.9775 116.6451 121.8114 121.337 127.88 121.2236 110.8962 112.4373 112.1308 111.009 107.7299 105.7834 107.4083 107.5351 113.8063 113.6197 115.9152 106.5444 102.4598 103.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 3 3 16 16 16 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 18 18 18 18 18 18 12 12 12 12 12 12 16 3 8 3 8 5 18 5 18 4 11 4 11 5 9 5 9 12 16 12 16 6 10 6 10 1 18 1 18 19 20 21 19 20 21 13 14 15 13 14 15 17 -1.4056 176.326 -179.8185 -2.0869 -0.1916 174.6516 178.2216 -6.9352 2.7126 -176.7516 -174.9947 5.5411 -2.6565 177.9716 176.7929 -2.579 -176.8891 3.2907 3.7045 -176.1158 1.2961 -179.449 -179.3297 -0.0748 0.248 -174.6214 -179.0056 6.1249 148.1645 25.9814 -93.3747 -37.2326 -159.4157 81.2282 -113.6992 7.8754 128.0183 66.1362 -172.2891 -52.1462 23.9137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.09090959999997 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;18;19;20;21;16;7;8;9;10;13;14;15;17/rA:21nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-7.9144,-3.0163,1.782;-6.5651,-2.9595,2.1233;-5.843,-1.6919,2.2647;-6.666,-.5105,1.995;-8.0132,-.6039,1.6564;-8.6839,-1.8505,1.5363;-8.3927,-4.0041,1.7006;-6.0135,-3.8871,2.3191;-6.2068,.4847,2.0607;-8.5698,.3267,1.47;-4.493,-1.6557,2.6121;-3.6072,-.4465,2.6749;-2.9768,-.2987,1.761;-4.1835,.4861,2.8147;-2.8881,-.5133,3.5192;-3.7802,-2.8821,2.7481;-3.7679,-3.32,1.8709;-10.1732,-1.9302,1.1529;-10.8284,-.8689,1.6696;-10.7041,-3.0698,1.6447;-10.2928,-1.9217,-.1918; 0.000000 1.393022 0.000000 2.505573 1.465722 0.000000 2.807663 2.454475 1.464812 0.000000 2.417679 2.804295 2.502663 1.392217 0.000000 1.418313 2.462517 2.937029 2.465281 1.420596 0.000000 1.100520 2.147137 3.487940 3.908132 3.421592 2.179438 0.000000 2.158811 1.096817 2.202545 3.454341 3.900971 3.448456 2.461127 0.000000 3.905192 3.463360 2.216134 1.097982 2.147450 3.444370 5.005706 4.383694 0.000000 3.420874 3.904498 3.484474 2.145000 1.100263 2.181114 4.340520 5.001208 2.440872 0.000000 3.774438 2.496450 1.394460 2.532645 3.796230 4.331115 4.642587 2.716032 2.796852 4.674911 0.000000 5.094440 3.920265 2.591918 3.134124 4.524924 5.388880 6.042106 4.213610 2.828833 5.165021 1.500259 0.000000 5.636114 4.481846 3.226416 3.702664 5.046681 5.918499 6.562466 4.733895 3.337082 5.635365 2.205664 1.120054 0.000000 5.220441 4.245257 2.792841 2.797828 4.146819 5.229423 6.254648 4.766499 2.159191 4.590567 2.173533 1.105224 1.783923 0.000000 5.877630 4.631666 3.419661 4.073758 5.453844 6.269799 6.767096 4.752960 3.759872 6.098072 2.168754 1.110998 1.773502 1.781344 0.000000 4.247778 2.855186 2.430168 3.810481 4.929555 5.155497 4.861290 2.486335 4.206680 5.905144 1.425003 2.442790 2.879916 3.392916 2.646006 0.000000 4.158558 2.831541 2.666804 4.038258 5.044340 5.141783 4.678249 2.359029 4.523217 6.042943 1.960852 2.988133 3.125100 3.943318 3.371675 0.980507 0.000000 2.584119 3.875598 4.477026 3.876249 2.584247 1.540000 2.787708 4.742720 4.731632 2.786548 5.871089 6.901503 7.404040 6.669087 7.789721 6.657509 6.593574 0.000000 3.621463 4.769938 5.087733 4.190397 2.827640 2.362223 3.970220 5.719676 4.831557 2.563229 6.453215 7.303030 7.872731 6.877574 8.160553 7.408998 7.476501 1.350000 0.000000 2.793603 4.168111 5.090537 4.793656 3.649922 2.362224 2.493710 4.808865 5.747467 4.015193 6.443098 7.636062 8.209988 7.518752 8.434407 7.013860 6.944413 1.350000 2.204541 0.000000 3.278824 4.509224 5.088040 4.464036 3.217033 2.362223 3.395264 5.336700 5.249797 3.284152 6.447542 7.422406 7.744130 7.222219 8.401475 7.209748 6.984589 1.350000 2.204541 2.204541 0.000000 2.1310912 0.3568901 0.3248355 -9.97936 -9.97872 -9.97858 -9.97811 -9.96838 -9.96456 -9.96105 -9.96089 -1.19002 -1.10968 -1.10677 -0.89985 -0.74433 -0.67808 -0.64521 -0.63861 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5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 F 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 F 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 F 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 F 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 F 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 F 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.98669 0.90946 0.34245 0.74678 0.73085 0.59159 0.15517 0.12214 0.42269 0.00356 0.00811 0.00415 0.00979 0.01166 1.98655 0.89702 0.37063 0.72972 0.71254 0.64240 0.16268 0.15270 0.47799 0.00269 0.00531 0.00328 0.00949 0.01133 1.98685 0.92234 0.18382 0.74780 0.72820 0.60883 0.14750 0.16008 0.40921 0.00469 0.01145 0.00496 0.01127 0.01097 1.98654 0.89801 0.36083 0.73145 0.71103 0.64095 0.18561 0.14005 0.47354 0.00294 0.00578 0.00279 0.01004 0.01090 1.98668 0.90903 0.34134 0.74447 0.73196 0.59413 0.15488 0.13337 0.42015 0.00301 0.00753 0.00513 0.00947 0.01192 1.98668 0.91092 0.19171 0.68080 0.74077 0.71430 0.24543 0.22986 0.49247 0.00311 0.00402 0.00622 0.01271 0.00952 0.76732 0.22901 0.00574 0.01158 0.00459 0.76710 0.25199 0.00654 0.01001 0.00579 0.76900 0.23331 0.00541 0.01137 0.00549 0.76750 0.22831 0.00630 0.01070 0.00488 1.98635 0.89642 0.27070 0.70626 0.59698 0.75739 0.20259 0.17992 0.52020 0.00476 0.00828 0.00758 0.01931 0.02151 1.98590 0.90866 0.05580 0.70138 0.70984 0.68890 0.28235 0.27909 0.30478 0.00471 0.01145 0.00372 0.00387 0.00752 0.75303 0.23134 0.00704 0.00455 0.01001 0.75639 0.21004 0.00714 0.01006 0.00512 0.75578 0.22407 0.00786 0.00428 0.00951 1.98900 1.08575 0.66599 1.05872 0.89237 0.90879 0.70081 0.51401 0.51340 0.00376 0.00135 0.00358 0.00143 0.00239 0.68207 0.07068 0.01721 0.01851 0.02878 1.98633 0.95090 -0.00872 0.74413 0.55144 0.57486 0.19575 0.14372 0.15409 0.04463 0.02787 0.03618 0.03107 0.03253 1.98997 1.14442 0.76861 1.14923 1.04136 1.15622 0.66595 0.58949 0.67489 0.00097 0.00083 0.00182 0.00169 0.00221 1.98995 1.14467 0.76774 1.16670 1.01989 1.16042 0.67951 0.57215 0.67755 0.00097 0.00060 0.00196 0.00194 0.00205 1.98996 1.14460 0.76803 1.20571 1.18614 0.95517 0.70631 0.69985 0.52575 0.00405 0.00173 0.00153 0.00009 0.00004 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H H H H C C H H H O H C F F F -0.045098 -0.164339 0.062021 -0.160472 -0.053064 -0.228533 -0.018239 -0.041440 -0.024588 -0.017692 -0.178262 0.052036 -0.005967 0.011259 -0.001505 -0.341353 0.182746 0.535222 -0.187655 -0.186106 -0.188972 -1.00000 33.7796 8.8750 -10.9505 36.6025 -340.7065 -93.0014 -108.6140 -62.7934 66.5613 22.4528 -159.9325 87.7725 72.1600 -62.7934 66.5613 22.4528 3905.6643 433.1750 -524.7055 676.4855 627.8066 -604.5865 741.5473 203.9331 -192.6400 -130.6371 -47277.9497 -2021.9554 -2208.7426 -7215.2445 6355.2193 -3261.7845 855.0402 3315.1078 952.0594 -5844.9812 -6073.5737 -822.1604 1122.4618 1210.4549 -1383.6339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.09090959999997 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;18;19;20;21;16;7;8;9;10;13;14;15;17/rA:21nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-7.8835,-3.0272,1.8142;-6.538,-2.9575,2.1195;-5.8116,-1.6794,2.2157;-6.6632,-.4977,2.02;-8.0049,-.5917,1.7174;-8.6766,-1.8567,1.5977;-8.3654,-4.0119,1.7611;-6.006,-3.8946,2.333;-6.2146,.4993,2.1075;-8.5811,.3321,1.5752;-4.4497,-1.6281,2.4573;-3.5941,-.4134,2.6434;-2.8563,-.2835,1.8205;-4.1922,.51,2.7067;-2.9958,-.4867,3.577;-3.6813,-2.8032,2.555;-4.1532,-3.505,2.0656;-10.0671,-1.9394,1.164;-10.8605,-.9174,1.6406;-10.6851,-3.112,1.5193;-10.2836,-1.8691,-.2262; 0.000000 1.381462 0.000000 2.504100 1.473206 0.000000 2.815925 2.464905 1.469673 0.000000 2.440446 2.812544 2.498424 1.378575 0.000000 1.430398 2.461259 2.936308 2.465527 1.437277 0.000000 1.097643 2.140100 3.488500 3.913314 3.439462 2.183703 0.000000 2.132290 1.098609 2.226849 3.474031 3.909502 3.438947 2.430637 0.000000 3.912455 3.471883 2.218333 1.096828 2.132493 3.445586 5.009720 4.404691 0.000000 3.439269 3.910454 3.482312 2.136490 1.097985 2.190986 4.353338 5.007071 2.431320 0.000000 3.763201 2.498415 1.384067 2.523609 3.776369 4.319482 4.636834 2.752186 2.786264 4.657102 0.000000 5.090981 3.925931 2.588980 3.132958 4.510498 5.385973 6.040980 4.246439 2.826245 5.154315 1.497379 0.000000 5.727165 4.560057 3.292161 3.818198 5.158885 6.033326 6.652474 4.819052 3.460344 5.763038 2.180017 1.112817 0.000000 5.189756 4.227345 2.767089 2.755562 4.090132 5.190486 6.225568 4.778065 2.109382 4.535892 2.167906 1.102000 1.788763 0.000000 5.783645 4.558029 3.347259 3.984272 5.344168 6.169771 6.675133 4.714053 3.673230 5.989401 2.161077 1.111289 1.773717 1.783856 0.000000 4.272818 2.893765 2.432262 3.806961 4.928033 5.173513 4.902279 2.577698 4.186212 5.898930 1.407387 2.392947 2.751125 3.355705 2.623023 0.000000 3.769141 2.447419 2.470947 3.917402 4.841938 4.837073 4.253547 1.912079 4.504008 5.879625 1.940155 3.194421 3.481381 4.066030 3.568467 0.977134 0.000000 2.524770 3.795308 4.391276 3.794389 2.524913 1.458904 2.747318 4.656467 4.656062 2.745341 5.772752 6.813015 7.427578 6.549345 7.611578 6.592366 6.183725 0.000000 3.652921 4.803655 5.138356 4.235177 2.875081 2.377646 3.976901 5.736689 4.879408 2.600195 6.501515 7.352537 8.031256 6.902159 8.110976 7.478783 7.201645 1.378753 0.000000 2.818419 4.193224 5.127288 4.822954 3.684420 2.369831 2.499847 4.813450 5.776948 4.036352 6.477834 7.670009 8.329594 7.529089 8.381655 7.086707 6.566506 1.372349 2.204971 0.000000 3.356323 4.551516 5.098781 4.475816 3.256054 2.430869 3.495740 5.380540 5.254713 3.314963 6.425977 7.423126 7.865610 7.167078 8.335878 7.224753 6.746094 1.408679 2.173343 2.180071 0.000000 2.1429858 0.3556511 0.3235723 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1330 NPtTot= 168774 NUsed= 178370 NTot= 178402 NSgBfM= 233 233 233 233 233 NAtAll= 21 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1327 NPtTot= 168774 NUsed= 178349 NTot= 178381 NSgBfM= 233 233 233 233 233 NAtAll= 21 21. 1 1.32899368e+01 3.49168241e+00 -4.30827685e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 1 1 1 1 6 6 1 1 1 8 1 6 9 9 9 0.005267582 -0.005163689 0.000880703 -0.003928228 0.000532688 -0.001172985 0.002504723 -0.000002895 0.000607919 -0.003748424 -0.000800244 -0.001071716 0.004609451 0.005585693 0.000114392 -0.020635081 -0.001718963 0.000240103 0.000335853 0.001270060 0.000470911 -0.000771443 0.000147201 -0.000135378 -0.000750618 -0.000337731 -0.000083994 0.000402565 -0.000836399 0.000468304 -0.001369315 -0.001782326 -0.002445613 0.000594755 0.001186055 0.000487796 -0.000835173 -0.000757540 0.000545416 0.000020803 -0.000179480 -0.000036860 -0.000458250 -0.000239028 -0.000166802 -0.000763284 0.001622004 -0.000092029 -0.000239186 0.000142708 0.000486223 0.079963280 0.003130969 0.026443064 -0.019125018 0.003592096 -0.006018922 -0.018005966 -0.004746710 -0.005854335 -0.023069027 -0.000644471 -0.013666196 0.079963280 0.012095712 (Enter /usr/local/apps/g09/l716.exe) Closed 1 1 1 -722.175440130410 -722.175440793473 -0.000000663063 -722.175440794855 -0.000000001382 -722.175440796420 -0.000000001565 -722.175440797484 -0.000000001063 -722.175440797502 -0.000000000018 -722.175440797510 -0.000000000008 -722.175440798 7 0.4798e-08 2.0085 7.160590526166e+02 -3.272058720466e+03 1.054068735647e+03 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 178147 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=391443653. IEnd= 376580 IEndB= 376580 NGot= 2147483648 MDV= 1762688826 LenX= 1762688826 LenY= 1762633160 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. (Enter /usr/local/apps/g09/l716.exe) alpha 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.417646 -24.413775 -24.397290 -18.875293 -10.199056 -9.994891 -9.983827 -9.981884 -9.979967 -9.971164 -9.967862 -9.966730 -9.959302 -1.163527 -1.088042 -1.067744 -0.919087 -0.748524 -0.686821 -0.653068 -0.645801 -0.600810 -0.547149 -0.519892 -0.498077 -0.486408 -0.485524 -0.468543 -0.447717 -0.385537 -0.377163 -0.370826 -0.366710 -0.360997 -0.353088 -0.348743 -0.335056 -0.330690 -0.329099 -0.320084 -0.312691 -0.304920 -0.294143 -0.285789 -0.262499 -0.256082 -0.206005 -0.202086 -0.087870 -0.003963 0.017557 0.063575 0.086169 0.097803 0.110077 0.115200 0.115711 0.140366 0.152561 0.171271 0.187084 0.193891 0.202791 0.219654 0.226172 0.249775 0.278055 0.312198 0.318415 0.336543 0.350550 0.371156 0.387197 0.402433 0.411092 0.416154 0.428847 0.445839 0.457041 0.473283 0.496114 0.501270 0.506396 0.517086 0.535083 0.557675 0.565605 0.578882 0.593700 0.605621 0.628353 0.637253 0.645833 0.650554 0.663928 0.664718 0.672586 0.679779 0.689450 0.691632 0.705237 0.726510 0.731992 0.754295 0.784851 0.792688 0.829207 0.840030 0.898278 0.931010 0.972918 0.980450 1.029776 1.063844 1.073437 1.078203 1.102755 1.112069 1.122221 1.185712 1.191655 1.221259 1.239361 1.241656 1.255320 1.269796 1.283941 1.305260 1.312027 1.339372 1.358253 1.369845 1.430348 1.443789 1.445365 1.475092 1.509650 1.536998 1.549029 1.584392 1.606681 1.631518 1.636397 1.663107 1.676574 1.695733 1.711826 1.732788 1.744737 1.754570 1.761912 1.778953 1.782462 1.793313 1.808103 1.816928 1.846435 1.870304 1.880619 1.902310 1.924749 1.938355 1.964398 1.979664 1.984918 2.014901 2.022868 2.056544 2.075969 2.095336 2.104035 2.129122 2.150276 2.187918 2.192145 2.222495 2.238888 2.257924 2.322300 2.323674 2.337350 2.344205 2.439874 2.466131 2.491651 2.499612 2.561788 2.589102 2.622362 2.656424 2.675634 2.708169 2.751734 2.807307 2.836335 2.869372 2.892468 2.910091 2.944452 2.961082 2.993536 3.001603 3.029375 3.031451 3.037933 3.050847 3.052651 3.086514 3.096516 3.133976 3.167604 3.184769 3.222860 3.386077 3.430739 3.438155 3.492090 3.509172 3.576041 3.776149 3.788190 3.827103 36.733132 36.734141 36.734717 28.773794 15.771408 15.765582 15.759672 15.765572 15.765610 15.767827 15.764283 15.764593 15.765299 3.569433 4.181682 4.200538 2.748105 1.643575 1.848802 1.701425 1.754080 2.272204 2.191289 1.739407 1.841052 2.541603 2.729817 1.385203 1.656632 1.677862 2.189560 2.868092 2.391134 1.278904 1.540203 1.658961 2.774116 3.001403 1.635206 1.748422 3.471857 1.807464 1.742892 1.867352 1.534685 1.826078 1.153465 1.427081 1.564312 1.328402 1.756287 1.031342 0.999098 0.913611 1.058640 2.118464 2.236798 1.256129 1.286751 1.915950 3.009608 2.677599 2.148880 1.179229 1.687387 2.139805 1.970051 1.395124 1.431546 1.592333 1.909588 2.017422 1.837266 1.923679 1.709970 1.524514 1.767795 1.827206 1.912990 2.184348 2.066165 1.933726 1.909076 2.094337 1.936606 2.593963 1.955074 1.931126 2.337624 2.090942 2.476190 2.802460 2.194304 2.321589 2.347114 2.413989 2.447173 2.398888 2.379319 2.340330 2.626550 2.292928 2.666236 2.686803 2.878192 2.452143 2.874160 2.906058 2.368610 2.424583 2.954092 3.177883 2.860901 3.109688 3.948763 3.606765 4.034463 3.848897 2.731634 3.008503 2.654926 2.844288 2.486014 2.450598 2.372437 2.693893 2.467487 4.107014 3.283582 3.348028 3.660413 2.907268 2.929800 3.885244 3.700022 3.127923 2.817671 2.794776 2.261624 2.634009 2.950104 3.220886 3.110447 3.111197 2.981163 3.350103 3.198563 3.102058 3.334406 3.473575 2.959192 3.236236 3.813786 3.514046 2.804147 3.058730 3.468363 3.357341 3.292360 3.338586 3.231875 5.486876 3.686142 3.277756 3.067986 3.640457 3.640237 3.423530 3.486196 3.399438 3.373312 3.563143 3.459691 3.635307 3.849701 3.528819 3.562407 3.920979 3.645490 3.684159 3.563765 3.509633 4.150575 3.810148 3.981440 3.996503 4.199654 3.938641 4.014780 4.529923 4.431101 4.512961 4.607207 4.570000 4.606488 4.662603 4.631305 4.623352 4.707082 4.592884 4.824826 4.792833 4.921421 4.912940 4.923902 4.947434 4.949677 4.963910 4.965103 5.127075 5.000037 4.931961 5.133036 5.535785 5.365571 5.352137 5.436704 5.672223 5.565279 5.790742 6.037937 6.087801 7.160590526166D+02 PT18681.200S 2025-02-11T16:15:38.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 18 19 20 21 C C C C C C C C O C F F F -0.063337 -0.205779 0.062021 -0.185060 -0.070756 -0.228533 -0.178262 0.055823 -0.158606 0.535222 -0.187655 -0.186106 -0.188972 -1.00000 -9.99489 -9.98383 -9.98188 -9.97997 -9.97116 -9.96786 -9.96673 -9.95930 -1.16353 -1.08804 -1.06774 -0.91909 -0.74852 -0.68682 -0.65307 -0.64580 -0.60081 -0.54715 -0.51989 -0.49808 -0.48641 -0.48552 -0.46854 -0.44772 -0.38554 -0.37716 -0.37083 -0.36671 -0.36100 -0.35309 -0.34874 -0.33506 -0.33069 -0.32910 -0.32008 -0.31269 -0.30492 -0.29414 -0.28579 -0.26250 -0.25608 -0.20601 -0.20209 -0.08787 -0.00396 0.01756 0.06358 0.08617 0.09780 0.11008 0.11520 0.11571 0.14037 0.15256 0.17127 0.18708 0.19389 0.20279 0.21965 0.22617 0.24977 0.27806 0.31220 0.31841 0.33654 0.35055 0.37116 0.38720 0.40243 0.41109 0.41615 0.42885 0.44584 0.45704 0.47328 0.49611 0.50127 0.50640 0.51709 0.53508 0.55767 0.56560 0.57888 0.59370 0.60562 0.62835 0.63725 0.64583 0.65055 0.66393 0.66472 0.67259 0.67978 0.68945 0.69163 0.70524 0.72651 0.73199 0.75430 0.78485 0.79269 0.82921 0.84003 0.89828 0.93101 0.97292 0.98045 1.02978 1.06384 1.07344 1.07820 1.10275 1.11207 1.12222 1.18571 1.19166 1.22126 1.23936 1.24166 1.25532 1.26980 1.28394 1.30526 1.31203 1.33937 1.35825 1.36984 1.43035 1.44379 1.44537 1.47509 1.50965 1.53700 1.54903 1.58439 1.60668 1.63152 1.63640 1.66311 1.67657 1.69573 1.71183 1.73279 1.74474 1.75457 1.76191 1.77895 1.78246 1.79331 1.80810 1.81693 1.84643 1.87030 1.88062 1.90231 1.92475 1.93835 1.96440 1.97966 1.98492 2.01490 2.02287 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3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 F 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 F 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 F 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 F 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 F 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 F 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.98668 0.91026 0.33731 0.75064 0.72955 0.58792 0.16345 0.11614 0.42047 0.00333 0.00871 0.00387 0.00988 0.01191 1.98652 0.89615 0.35033 0.73219 0.70674 0.64884 0.19677 0.14488 0.48081 0.00261 0.00570 0.00340 0.00949 0.01141 1.98677 0.91661 0.16535 0.74299 0.72348 0.63181 0.13375 0.15571 0.44443 0.00366 0.01175 0.00475 0.01155 0.01092 1.98654 0.89912 0.35034 0.73855 0.71119 0.63521 0.18638 0.13693 0.46435 0.00279 0.00643 0.00275 0.01010 0.01117 1.98667 0.90867 0.33772 0.74940 0.72756 0.59432 0.15556 0.12927 0.42358 0.00293 0.00773 0.00477 0.00941 0.01225 1.98653 0.90194 0.20505 0.69537 0.73394 0.73638 0.20457 0.22461 0.49173 0.00321 0.00509 0.00585 0.01271 0.00910 0.76774 0.22713 0.00583 0.01167 0.00458 0.76997 0.23506 0.00622 0.01045 0.00609 0.76892 0.22939 0.00545 0.01155 0.00546 0.76797 0.22678 0.00649 0.01067 0.00483 1.98639 0.90957 0.25796 0.71985 0.61595 0.72136 0.19749 0.20946 0.48081 0.00508 0.01030 0.00892 0.01800 0.02228 1.98585 0.90698 0.04971 0.70454 0.71033 0.69654 0.27795 0.26774 0.30833 0.00519 0.01058 0.00317 0.00354 0.00776 0.75242 0.21690 0.00811 0.00444 0.00932 0.75526 0.20244 0.00744 0.01016 0.00493 0.75292 0.21563 0.00699 0.00434 0.01065 1.98896 1.08959 0.64218 0.99357 0.82958 1.04284 0.62423 0.40998 0.66584 0.00133 0.00232 0.00279 0.00139 0.00482 0.68354 0.06434 0.02035 0.02440 0.02116 1.98650 0.96459 0.00623 0.73837 0.53144 0.57027 0.20630 0.15545 0.17968 0.04039 0.02721 0.02711 0.02828 0.03393 1.99001 1.14272 0.77696 1.11247 1.05936 1.16879 0.65779 0.61541 0.68868 0.00091 0.00088 0.00132 0.00133 0.00228 1.98998 1.14335 0.77381 1.14367 1.01718 1.18135 0.67618 0.58080 0.69620 0.00096 0.00051 0.00144 0.00178 0.00223 1.99004 1.14109 0.78586 1.19353 1.18424 0.95763 0.71614 0.71287 0.56226 0.00324 0.00138 0.00118 0.00010 0.00007 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H H H H C C H H H O H C F F F -0.040132 -0.175829 0.056483 -0.141853 -0.049829 -0.216080 -0.016944 -0.027793 -0.020769 -0.016733 -0.163428 0.061806 0.008819 0.019760 0.009470 -0.299425 0.186204 0.504254 -0.218919 -0.209433 -0.249631 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 18 19 20 21 C C C C C C C C O C F F F -0.057075 -0.203622 0.056483 -0.162622 -0.066562 -0.216080 -0.163428 0.099855 -0.113221 0.504254 -0.218919 -0.209433 -0.249631 -1.00000 1.43787086e+01 3.35182874e+00 -3.48762661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 36.5470 8.5195 -8.8647 38.5597 -388.4698 -88.9440 -100.8575 -65.2279 58.0308 16.7452 -195.7127 103.8131 91.8996 -65.2279 58.0308 16.7452 4524.3431 410.0263 -491.3607 663.0294 701.1706 -580.2854 708.8243 182.5588 -168.0750 -104.7844 -54532.2675 -1913.3866 -2056.1982 -8292.8899 6430.3636 -3163.8782 747.6952 3164.8584 862.4511 -5897.9445 -5941.4837 -735.8148 1023.6675 1091.3070 -1289.4684 0 -722.1754408 4.798E-9 1.153E-5 -145.5076101,77.1825103,68.3250998,-48.4953732,43.1444528,12.4496765 C01 [X(C9H8F3O1)] 0.1685611 -0.0360312 -0.1507103 0.000011983 -0.000007239 0.000008799 0.000003668 0.000001110 0.000008886 0.000003415 0.000006503 -0.000003170 -0.000006277 0.000000120 -0.000006091 -0.000002175 -0.000006683 -0.000006947 -0.000004722 -0.000015766 -0.000001619 0.000010656 -0.000008752 0.000014318 0.000010046 0.000005342 0.000014308 -0.000010059 0.000003290 -0.000012368 -0.000009318 -0.000011154 -0.000011969 -0.000004159 0.000014293 0.000001674 -0.000002971 0.000020362 -0.000006802 -0.000007434 0.000016029 -0.000009043 -0.000010318 0.000016073 -0.000012783 -0.000005620 0.000027542 -0.000007776 0.000007409 0.000017221 0.000006483 0.000009141 0.000012839 0.000012081 0.000010526 -0.000006947 0.000006273 -0.000006190 -0.000018724 -0.000002540 0.000001852 -0.000034057 0.000011903 0.000000545 -0.000031402 -0.000003617 181.09090959999997 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;18;19;20;21;16;7;8;9;10;13;14;15;17/rA:21nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-7.8835,-3.0272,1.8142;-6.538,-2.9575,2.1195;-5.8116,-1.6794,2.2157;-6.6632,-.4977,2.02;-8.0049,-.5917,1.7174;-8.6766,-1.8567,1.5977;-8.3654,-4.0119,1.7611;-6.006,-3.8946,2.333;-6.2146,.4993,2.1075;-8.5811,.3321,1.5752;-4.4497,-1.6281,2.4573;-3.5941,-.4134,2.6434;-2.8563,-.2835,1.8205;-4.1922,.51,2.7067;-2.9958,-.4867,3.577;-3.6813,-2.8032,2.555;-4.1532,-3.505,2.0656;-10.0671,-1.9394,1.164;-10.8605,-.9174,1.6406;-10.6851,-3.112,1.5193;-10.2836,-1.8691,-.2262; Gaussian 09 GINC-HCN036 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 RTPSSTPSS SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTPSSTPSS/SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.09090959999997 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;18;19;20;21;16;7;8;9;10;13;14;15;17/rA:21nC0C0C0C0C0C0H0H0H0H0C0C0H0H0H0O0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-7.8835,-3.0272,1.8142;-6.538,-2.9575,2.1195;-5.8116,-1.6794,2.2157;-6.6632,-.4977,2.02;-8.0049,-.5917,1.7174;-8.6766,-1.8567,1.5977;-8.3654,-4.0119,1.7611;-6.006,-3.8946,2.333;-6.2146,.4993,2.1075;-8.5811,.3321,1.5752;-4.4497,-1.6281,2.4573;-3.5941,-.4134,2.6434;-2.8563,-.2835,1.8205;-4.1922,.51,2.7067;-2.9958,-.4867,3.577;-3.6813,-2.8032,2.555;-4.1532,-3.505,2.0656;-10.0671,-1.9394,1.164;-10.8605,-.9174,1.6406;-10.6851,-3.112,1.5193;-10.2836,-1.8691,-.2262; opt freq Redundant internal coordinates taken from checkpoint file: -1 1 C C C C C C H H H H C C H H H O H C F F F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -7.8834730284 -6.5379691915 -5.8115591869 -6.6632290318 -8.0049110054 -8.6766303471 -8.3654486621 -6.0059604567 -6.2146452211 -8.5810766004 -4.4497166823 -3.5940721026 -2.8562676488 -4.1921763123 -2.9957967361 -3.6813219304 -4.1532010471 -10.0671076727 -10.8604506551 -10.6851318917 -10.2835731295 -3.0271938559 -2.9574545137 -1.6794011493 -0.4977465789 -0.5916936565 -1.8566953804 -4.011927664 -3.8946419192 0.4993201535 0.3320898689 -1.6281061652 -0.4134447696 -0.2835490677 0.5099540431 -0.4867438184 -2.803166937 -3.5050246781 -1.9393630076 -0.9173889961 -3.1120301553 -1.8691406826 1.8142314146 2.1195086566 2.2156611615 2.0199832246 1.7174403448 1.5977312355 1.7611309546 2.3330201584 2.1075212303 1.5752122217 2.4573103793 2.643356001 1.8204745786 2.7066872297 3.5769815511 2.5549794596 2.065574125 1.163980723 1.6405678566 1.5192812499 -0.2261946163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 1 1 1 1 12 12 1 1 1 16 1 12 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 18 18 18 2 6 7 3 8 4 11 5 9 6 10 18 12 16 13 14 15 17 19 20 21 1.3815 1.4304 1.0976 1.4732 1.0986 1.4697 1.3841 1.3786 1.0968 1.4373 1.098 1.4589 1.4974 1.4074 1.1128 1.102 1.1113 0.9771 1.3788 1.3723 1.4087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 6 6 6 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 18 18 18 18 18 18 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 18 18 12 16 16 13 14 15 14 15 15 17 19 20 21 20 21 21 122.1546 118.9241 118.9027 122.5792 118.1339 119.2487 113.7714 121.9184 124.3078 122.5758 118.8989 118.5224 122.2156 118.8028 118.9775 116.6451 121.8114 121.337 127.88 121.2236 110.8962 112.4373 112.1308 111.009 107.7299 105.7834 107.4083 107.5351 113.8063 113.6197 115.9152 106.5444 102.4598 103.2319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 3 3 16 16 16 3 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 18 18 18 18 18 18 12 12 12 12 12 12 16 16 3 8 3 8 5 18 5 18 4 11 4 11 5 9 5 9 12 16 12 16 6 10 6 10 1 18 1 18 19 20 21 19 20 21 13 14 15 13 14 15 17 17 -1.4056 176.326 -179.8185 -2.0869 -0.1916 174.6516 178.2216 -6.9352 2.7126 -176.7516 -174.9947 5.5411 -2.6565 177.9716 176.7929 -2.579 -176.8891 3.2907 3.7045 -176.1158 1.2961 -179.449 -179.3297 -0.0748 0.248 -174.6214 -179.0056 6.1249 148.1645 25.9814 -93.3747 -37.2326 -159.4157 81.2282 -113.6992 7.8754 128.0183 66.1362 -172.2891 -52.1462 23.9137 -155.9344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum 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. 0.00088 0.00101 0.00266 0.00448 0.00758 0.00909 0.01586 0.01745 0.01810 0.01937 0.02289 0.02387 0.02570 0.02960 0.05460 0.05597 0.09998 0.10821 0.10974 0.11249 0.11398 0.11481 0.12100 0.13049 0.14088 0.14437 0.16029 0.17181 0.17390 0.18011 0.18764 0.19408 0.21760 0.21964 0.25473 0.26079 0.26788 0.29469 0.30182 0.30374 0.30884 0.32369 0.32980 0.34001 0.34280 0.34395 0.34528 0.34970 0.35196 0.36535 0.38546 0.42644 0.43862 0.45706 0.48010 0.51916 0.52125 Angle between quadratic step and forces= 78.04 degrees. 1 2 0.00010253 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A34 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 2.61059 2.70306 2.07425 2.78396 2.07607 2.77728 2.61551 2.60513 2.07271 2.71606 2.07489 2.75693 2.82964 2.65958 2.10292 2.08248 2.10003 1.84652 2.60547 2.59336 2.66202 2.13200 2.07562 2.07524 2.13941 2.06183 2.08128 1.98569 2.12788 2.16958 2.13935 2.07518 2.06861 2.13306 2.07350 2.07655 2.03584 2.12601 2.11773 2.23193 2.11575 1.93550 1.96240 1.95705 1.93747 1.88024 1.84627 1.87463 1.87684 1.98629 1.98304 2.02310 1.85955 1.78826 1.80174 -0.02453 3.07747 -3.13842 -0.03642 -0.00334 3.04824 3.11055 -0.12104 0.04734 -3.08490 -3.05423 0.09671 -0.04637 3.10619 3.08562 -0.04501 -3.08730 0.05743 0.06466 -3.07380 0.02262 -3.13198 -3.12989 -0.00131 0.00433 -3.04772 -3.12424 0.10690 2.58596 0.45346 -1.62970 -0.64983 -2.78233 1.41770 -1.98443 0.13745 2.23434 1.15430 -3.00701 -0.91012 0.41737 -2.72157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00010 0.00000 0.00009 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00005 0.00003 -0.00009 0.00004 -0.00014 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00009 0.00001 -0.00008 -0.00017 -0.00017 -0.00015 -0.00007 -0.00008 -0.00006 0.00026 0.00026 0.00026 0.00014 0.00014 0.00014 -0.00027 -0.00016 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00010 0.00000 0.00009 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00005 0.00003 -0.00009 0.00004 -0.00014 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00009 0.00001 -0.00008 -0.00017 -0.00017 -0.00015 -0.00007 -0.00008 -0.00006 0.00026 0.00026 0.00026 0.00014 0.00014 0.00014 -0.00027 -0.00016 2.61058 2.70307 2.07424 2.78396 2.07607 2.77728 2.61550 2.60512 2.07271 2.71607 2.07489 2.75691 2.82964 2.65957 2.10292 2.08248 2.10002 1.84651 2.60547 2.59341 2.66204 2.13201 2.07562 2.07523 2.13941 2.06181 2.08130 1.98568 2.12790 2.16957 2.13936 2.07517 2.06861 2.13307 2.07350 2.07655 2.03583 2.12604 2.11772 2.23193 2.11577 1.93548 1.96239 1.95705 1.93746 1.88024 1.84628 1.87464 1.87685 1.98632 1.98303 2.02311 1.85955 1.78825 1.80173 -0.02455 3.07746 -3.13843 -0.03642 -0.00334 3.04834 3.11055 -0.12096 0.04735 -3.08494 -3.05423 0.09667 -0.04636 3.10618 3.08567 -0.04498 -3.08738 0.05747 0.06452 -3.07381 0.02262 -3.13199 -3.12988 -0.00130 0.00433 -3.04781 -3.12423 0.10682 2.58579 0.45329 -1.62985 -0.64990 -2.78241 1.41764 -1.98417 0.13771 2.23460 1.15444 -3.00688 -0.90998 0.41710 -2.72173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000521 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.346940e-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 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 18 18 18 2 6 7 3 8 4 11 5 9 6 10 18 12 16 13 14 15 17 19 20 21 1.3815 1.4304 1.0976 1.4732 1.0986 1.4697 1.3841 1.3786 1.0968 1.4373 1.098 1.4589 1.4974 1.4074 1.1128 1.102 1.1113 0.9771 1.3788 1.3723 1.4087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 11 11 11 13 13 14 11 6 6 6 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 18 18 18 18 18 18 6 7 7 3 8 8 4 11 11 5 9 9 6 10 10 5 18 18 12 16 16 13 14 15 14 15 15 17 19 20 21 20 21 21 122.1546 118.9241 118.9027 122.5792 118.1339 119.2487 113.7714 121.9184 124.3078 122.5758 118.8989 118.5224 122.2156 118.8028 118.9775 116.6451 121.8114 121.337 127.88 121.2236 110.8962 112.4373 112.1308 111.009 107.7299 105.7834 107.4083 107.5351 113.8063 113.6197 115.9152 106.5444 102.4598 103.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 3 3 16 16 16 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 18 18 18 18 18 18 12 12 12 12 12 12 16 3 8 3 8 5 18 5 18 4 11 4 11 5 9 5 9 12 16 12 16 6 10 6 10 1 18 1 18 19 20 21 19 20 21 13 14 15 13 14 15 17 -1.4056 176.326 -179.8185 -2.0869 -0.1916 174.6516 178.2216 -6.9352 2.7126 -176.7516 -174.9947 5.5411 -2.6565 177.9716 176.7929 -2.579 -176.8891 3.2907 3.7045 -176.1158 1.2961 -179.449 -179.3297 -0.0748 0.248 -174.6214 -179.0056 6.1249 148.1645 25.9814 -93.3747 -37.2326 -159.4157 81.2282 -113.6992 7.8754 128.0183 66.1362 -172.2891 -52.1462 23.9137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 21 21 21 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.381462 0.000000 2.504100 1.473206 0.000000 2.815925 2.464905 1.469673 0.000000 2.440446 2.812544 2.498424 1.378575 0.000000 1.430398 2.461259 2.936308 2.465527 1.437277 0.000000 1.097643 2.140100 3.488500 3.913314 3.439462 2.183703 0.000000 2.132290 1.098609 2.226849 3.474031 3.909502 3.438947 2.430637 0.000000 3.912455 3.471883 2.218333 1.096828 2.132493 3.445586 5.009720 4.404691 0.000000 3.439269 3.910454 3.482312 2.136490 1.097985 2.190986 4.353338 5.007071 2.431320 0.000000 3.763201 2.498415 1.384067 2.523609 3.776369 4.319482 4.636834 2.752186 2.786264 4.657102 0.000000 5.090981 3.925931 2.588980 3.132958 4.510498 5.385973 6.040980 4.246439 2.826245 5.154315 1.497379 0.000000 5.727165 4.560057 3.292161 3.818198 5.158885 6.033326 6.652474 4.819052 3.460344 5.763038 2.180017 1.112817 0.000000 5.189756 4.227345 2.767089 2.755562 4.090132 5.190486 6.225568 4.778065 2.109382 4.535892 2.167906 1.102000 1.788763 0.000000 5.783645 4.558029 3.347259 3.984272 5.344168 6.169771 6.675133 4.714053 3.673230 5.989401 2.161077 1.111289 1.773717 1.783856 0.000000 4.272818 2.893765 2.432262 3.806961 4.928033 5.173513 4.902279 2.577698 4.186212 5.898930 1.407387 2.392947 2.751125 3.355705 2.623023 0.000000 3.769141 2.447419 2.470947 3.917402 4.841938 4.837073 4.253547 1.912079 4.504008 5.879625 1.940155 3.194421 3.481381 4.066030 3.568467 0.977134 0.000000 2.524770 3.795308 4.391276 3.794389 2.524913 1.458904 2.747318 4.656467 4.656062 2.745341 5.772752 6.813015 7.427578 6.549345 7.611578 6.592366 6.183725 0.000000 3.652921 4.803655 5.138356 4.235177 2.875081 2.377646 3.976901 5.736689 4.879408 2.600195 6.501515 7.352537 8.031256 6.902159 8.110976 7.478783 7.201645 1.378753 0.000000 2.818419 4.193224 5.127288 4.822954 3.684420 2.369831 2.499847 4.813450 5.776948 4.036352 6.477834 7.670009 8.329594 7.529089 8.381655 7.086707 6.566506 1.372349 2.204971 0.000000 3.356323 4.551516 5.098781 4.475816 3.256054 2.430869 3.495740 5.380540 5.254713 3.314963 6.425977 7.423126 7.865610 7.167078 8.335878 7.224753 6.746094 1.408679 2.173343 2.180071 0.000000 2.1429858 0.3556511 0.3235723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1327 NPtTot= 168774 NUsed= 178349 NTot= 178381 NSgBfM= 233 233 233 233 233 NAtAll= 21 21. 1 Closed 1 1 1 -722.175440797518 -722.175440798 1 0.3433e-08 2.0085 7.160590513237e+02 -3.272058717970e+03 1.054068734444e+03 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 178147 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=391443653. IEnd= 376580 IEndB= 376580 NGot= 2147483648 MDV= 1762688826 LenX= 1762688826 LenY= 1762633160 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2147483376. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2147483434 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=385316664. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 63 vectors produced by pass 0 Test12= 1.28D-14 1.52D-09 XBig12= 8.99D+02 2.81D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.28D-14 1.52D-09 XBig12= 2.70D+02 5.94D+00. 63 vectors produced by pass 2 Test12= 1.28D-14 1.52D-09 XBig12= 2.32D+00 1.59D-01. 63 vectors produced by pass 3 Test12= 1.28D-14 1.52D-09 XBig12= 7.08D-03 8.18D-03. 63 vectors produced by pass 4 Test12= 1.28D-14 1.52D-09 XBig12= 2.72D-06 1.70D-04. 31 vectors produced by pass 5 Test12= 1.28D-14 1.52D-09 XBig12= 1.41D-09 2.58D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.52D-09 XBig12= 4.34D-13 5.56D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.52D-09 XBig12= 6.12D-16 2.38D-09. Inverted reduced A of dimension 350 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. alpha 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.417646 -24.413775 -24.397290 -18.875293 -10.199056 -9.994891 -9.983827 -9.981884 -9.979967 -9.971164 -9.967862 -9.966731 -9.959301 -1.163527 -1.088042 -1.067744 -0.919087 -0.748524 -0.686821 -0.653068 -0.645801 -0.600810 -0.547149 -0.519892 -0.498077 -0.486408 -0.485524 -0.468543 -0.447717 -0.385537 -0.377163 -0.370826 -0.366710 -0.360997 -0.353088 -0.348743 -0.335056 -0.330690 -0.329099 -0.320084 -0.312691 -0.304920 -0.294143 -0.285789 -0.262499 -0.256082 -0.206005 -0.202086 -0.087870 -0.003963 0.017557 0.063575 0.086169 0.097803 0.110077 0.115200 0.115711 0.140366 0.152561 0.171271 0.187084 0.193891 0.202791 0.219654 0.226172 0.249775 0.278055 0.312198 0.318415 0.336543 0.350550 0.371156 0.387197 0.402433 0.411092 0.416154 0.428847 0.445839 0.457041 0.473283 0.496114 0.501270 0.506396 0.517086 0.535083 0.557675 0.565605 0.578882 0.593700 0.605621 0.628353 0.637253 0.645833 0.650554 0.663928 0.664718 0.672586 0.679779 0.689450 0.691632 0.705237 0.726510 0.731992 0.754295 0.784851 0.792688 0.829207 0.840030 0.898278 0.931010 0.972918 0.980450 1.029776 1.063844 1.073437 1.078203 1.102755 1.112069 1.122221 1.185712 1.191655 1.221259 1.239361 1.241656 1.255320 1.269796 1.283941 1.305260 1.312027 1.339372 1.358253 1.369845 1.430347 1.443789 1.445365 1.475092 1.509650 1.536998 1.549029 1.584392 1.606681 1.631518 1.636397 1.663107 1.676574 1.695733 1.711826 1.732788 1.744737 1.754570 1.761912 1.778953 1.782462 1.793313 1.808103 1.816928 1.846435 1.870304 1.880619 1.902310 1.924749 1.938355 1.964398 1.979664 1.984918 2.014901 2.022868 2.056544 2.075969 2.095336 2.104035 2.129122 2.150276 2.187918 2.192145 2.222495 2.238888 2.257924 2.322300 2.323674 2.337350 2.344205 2.439874 2.466131 2.491651 2.499612 2.561788 2.589102 2.622362 2.656424 2.675634 2.708169 2.751734 2.807307 2.836335 2.869372 2.892468 2.910091 2.944452 2.961082 2.993536 3.001604 3.029375 3.031451 3.037933 3.050847 3.052651 3.086514 3.096516 3.133976 3.167604 3.184769 3.222860 3.386077 3.430739 3.438155 3.492090 3.509172 3.576041 3.776149 3.788190 3.827103 36.733132 36.734141 36.734717 28.773794 15.771408 15.765582 15.759672 15.765572 15.765610 15.767827 15.764283 15.764593 15.765299 3.569433 4.181682 4.200538 2.748104 1.643574 1.848802 1.701425 1.754080 2.272204 2.191289 1.739406 1.841052 2.541604 2.729817 1.385203 1.656633 1.677862 2.189558 2.868093 2.391136 1.278904 1.540203 1.658962 2.774115 3.001402 1.635206 1.748424 3.471857 1.807462 1.742894 1.867352 1.534685 1.826078 1.153465 1.427082 1.564312 1.328402 1.756287 1.031342 0.999097 0.913611 1.058639 2.118429 2.236833 1.256130 1.286751 1.915946 3.009611 2.677595 2.148886 1.179229 1.687387 2.139805 1.970051 1.395124 1.431546 1.592333 1.909588 2.017422 1.837266 1.923679 1.709970 1.524514 1.767795 1.827205 1.912991 2.184348 2.066165 1.933726 1.909077 2.094337 1.936606 2.593963 1.955074 1.931126 2.337624 2.090942 2.476190 2.802460 2.194304 2.321588 2.347115 2.413988 2.447173 2.398888 2.379319 2.340330 2.626550 2.292928 2.666237 2.686803 2.878192 2.452143 2.874160 2.906058 2.368610 2.424583 2.954092 3.177883 2.860901 3.109687 3.948764 3.606765 4.034463 3.848896 2.731635 3.008502 2.654927 2.844288 2.486014 2.450598 2.372437 2.693893 2.467487 4.107013 3.283583 3.348029 3.660411 2.907269 2.929799 3.885244 3.700023 3.127923 2.817671 2.794776 2.261624 2.634009 2.950104 3.220886 3.110447 3.111197 2.981163 3.350103 3.198563 3.102057 3.334405 3.473575 2.959192 3.236231 3.813788 3.514049 2.804147 3.058730 3.468363 3.357340 3.292360 3.338586 3.231874 5.486877 3.686142 3.277757 3.067985 3.640457 3.640237 3.423530 3.486196 3.399438 3.373312 3.563143 3.459691 3.635307 3.849701 3.528819 3.562407 3.920979 3.645490 3.684159 3.563765 3.509633 4.150575 3.810147 3.981439 3.996504 4.199654 3.938641 4.014780 4.529923 4.431101 4.512961 4.607207 4.570000 4.606488 4.662603 4.631305 4.623352 4.707082 4.592884 4.824825 4.792833 4.921421 4.912940 4.923902 4.947434 4.949677 4.963910 4.965103 5.127075 5.000037 4.931961 5.133036 5.535785 5.365571 5.352137 5.436704 5.672223 5.565279 5.790742 6.037937 6.087801 7.160590513237D+02 297.092 13.921 153.547 44.541 2.161 90.883 485.271 10.792 189.583 80.864 1.497 117.271 (Enter /usr/local/apps/g09/l716.exe) PT3188.400S 2025-02-11T16:16:38.000 -9.99489 -9.98383 -9.98188 -9.97997 -9.97116 -9.96786 -9.96673 -9.95930 -1.16353 -1.08804 -1.06774 -0.91909 -0.74852 -0.68682 -0.65307 -0.64580 -0.60081 -0.54715 -0.51989 -0.49808 -0.48641 -0.48552 -0.46854 -0.44772 -0.38554 -0.37716 -0.37083 -0.36671 -0.36100 -0.35309 -0.34874 -0.33506 -0.33069 -0.32910 -0.32008 -0.31269 -0.30492 -0.29414 -0.28579 -0.26250 -0.25608 -0.20601 -0.20209 -0.08787 -0.00396 0.01756 0.06358 0.08617 0.09780 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6D+1 6D-1 6D+2 6D-2 19 F 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 F 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 F 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 F 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 F 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 F 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.98668 0.91026 0.33731 0.75064 0.72955 0.58792 0.16345 0.11614 0.42047 0.00333 0.00871 0.00387 0.00988 0.01191 1.98652 0.89615 0.35033 0.73219 0.70674 0.64884 0.19677 0.14488 0.48081 0.00261 0.00570 0.00340 0.00949 0.01141 1.98677 0.91661 0.16535 0.74299 0.72348 0.63181 0.13375 0.15571 0.44443 0.00366 0.01175 0.00475 0.01155 0.01092 1.98654 0.89912 0.35034 0.73855 0.71119 0.63521 0.18638 0.13693 0.46435 0.00279 0.00643 0.00275 0.01010 0.01117 1.98667 0.90867 0.33772 0.74940 0.72756 0.59432 0.15556 0.12927 0.42358 0.00293 0.00773 0.00477 0.00941 0.01225 1.98653 0.90194 0.20505 0.69537 0.73394 0.73638 0.20457 0.22461 0.49173 0.00321 0.00509 0.00585 0.01271 0.00910 0.76774 0.22713 0.00583 0.01167 0.00458 0.76997 0.23506 0.00622 0.01045 0.00609 0.76892 0.22939 0.00545 0.01155 0.00546 0.76797 0.22678 0.00649 0.01067 0.00483 1.98639 0.90957 0.25796 0.71985 0.61595 0.72136 0.19749 0.20946 0.48081 0.00508 0.01030 0.00892 0.01800 0.02228 1.98585 0.90698 0.04971 0.70454 0.71033 0.69654 0.27795 0.26774 0.30833 0.00519 0.01058 0.00317 0.00354 0.00776 0.75242 0.21690 0.00811 0.00444 0.00932 0.75526 0.20244 0.00744 0.01016 0.00493 0.75292 0.21563 0.00699 0.00434 0.01065 1.98896 1.08959 0.64218 0.99357 0.82958 1.04284 0.62423 0.40998 0.66584 0.00133 0.00232 0.00279 0.00139 0.00482 0.68354 0.06434 0.02035 0.02440 0.02116 1.98650 0.96459 0.00623 0.73837 0.53144 0.57027 0.20630 0.15545 0.17968 0.04039 0.02721 0.02711 0.02828 0.03393 1.99001 1.14272 0.77696 1.11247 1.05936 1.16879 0.65779 0.61541 0.68868 0.00091 0.00088 0.00132 0.00133 0.00228 1.98998 1.14335 0.77381 1.14367 1.01718 1.18135 0.67618 0.58080 0.69620 0.00096 0.00051 0.00144 0.00178 0.00223 1.99004 1.14109 0.78586 1.19353 1.18424 0.95763 0.71614 0.71287 0.56226 0.00324 0.00138 0.00118 0.00010 0.00007 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H H H H C C H H H O H C F F F -0.040131 -0.175829 0.056483 -0.141853 -0.049829 -0.216079 -0.016944 -0.027793 -0.020769 -0.016733 -0.163428 0.061806 0.008819 0.019760 0.009470 -0.299425 0.186204 0.504254 -0.218919 -0.209433 -0.249631 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 18 19 20 21 C C C C C C C C O C F F F -0.057075 -0.203622 0.056483 -0.162622 -0.066562 -0.216079 -0.163428 0.099855 -0.113220 0.504254 -0.218919 -0.209433 -0.249631 -1.00000 1.43787043e+01 3.35182892e+00 -3.48762747e+00 2.97091855e+02 1.39212746e+01 1.53547003e+02 4.45414718e+01 2.16077655e+00 9.08831994e+01 -40.0189 -12.0118 -0.0010 -0.0009 -0.0007 10.1329 23.1137 51.6676 109.2441 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 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8593 50.7797 109.1236 121.5156 131.8453 145.5644 198.1262 242.9442 263.3421 286.4670 375.1984 387.4460 404.8470 434.4350 458.9618 473.4468 532.9732 550.1731 554.0095 620.8487 672.5239 682.1262 728.9236 737.7115 758.3811 893.7441 908.7697 938.7704 947.9634 954.9618 1017.3695 1024.6430 1033.1459 1044.3490 1099.4645 1131.1736 1173.6929 1244.0800 1286.9625 1314.1614 1323.7768 1384.1401 1425.3205 1436.0128 1446.5636 1458.0261 1513.1419 1584.4881 1661.3521 2924.5058 2962.4717 3092.2971 3099.8969 3111.0600 3126.7689 3132.7953 3647.0536 7.0888 6.0876 1.5487 3.1655 3.5896 3.0053 2.4506 2.8016 2.7291 2.9528 9.1791 6.1824 3.8294 3.4320 3.5567 4.7268 6.9097 6.4665 9.1068 7.2308 5.1317 6.0255 3.1499 2.4647 1.3898 6.4470 2.6283 1.3954 1.2725 3.0016 2.4234 2.4058 1.8094 5.6607 2.3244 1.5309 1.1601 1.5637 1.6020 3.3687 2.9404 1.4399 1.0632 1.4112 3.2523 1.5844 6.6001 5.6530 6.5484 1.0479 1.0951 1.0936 1.0849 1.0851 1.0938 1.0942 1.0655 0.0004 0.0092 0.0109 0.0275 0.0368 0.0375 0.0567 0.0974 0.1115 0.1428 0.7613 0.5468 0.3698 0.3816 0.4414 0.6243 1.1564 1.1532 1.6468 1.6421 1.3675 1.6518 0.9861 0.7903 0.4710 3.0341 1.2789 0.7246 0.6737 1.6128 1.4778 1.4882 1.1379 3.6376 1.6555 1.1541 0.9416 1.4259 1.5633 3.4278 3.0359 1.6253 1.2726 1.7146 4.0098 1.9844 8.9035 8.3620 10.6489 5.2803 5.6628 6.1615 6.1423 6.1876 6.3003 6.3269 8.3497 0.3601 0.1513 3.7941 4.2997 0.6556 2.5462 78.3927 29.9573 48.1081 3.0735 43.1712 5.4948 11.8720 9.0562 17.0474 40.4192 112.5566 64.2026 17.8756 1.3854 79.3812 4.9282 101.2776 39.2447 37.8897 784.8751 153.7969 47.4074 0.5708 80.9903 169.4076 151.4540 128.5786 278.1963 302.2941 447.2059 217.6353 75.3813 60.4057 1523.3129 146.0194 25.4898 7.1949 60.8528 83.9293 53.3075 94.3816 291.7906 352.0244 448.2033 109.5188 33.7497 28.1258 20.2860 97.0988 33.9103 30.9448 0.03 0.01 -0.15 0.03 0.00 -0.16 0.00 0.01 0.01 -0.04 0.01 0.19 -0.04 0.02 0.19 -0.01 0.02 0.03 0.05 0.00 -0.27 0.06 -0.01 -0.29 -0.06 0.01 0.32 -0.06 0.02 0.31 0.00 0.00 0.00 -0.02 -0.01 0.14 -0.05 0.13 0.14 -0.04 -0.03 0.29 0.01 -0.12 0.11 0.02 0.00 -0.17 0.04 0.06 -0.28 0.00 0.01 0.00 0.06 0.14 -0.23 -0.08 0.11 0.22 0.04 -0.29 -0.02 -0.05 0.01 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