Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 40 40 189 (5D, 7F) def2SVP 57 57 C1[X(C5H13BIN)] C1[X(C5H13BIN)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 211.77567 0 1 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.3064,1.3637,-.1683;1.8043,.7682,-.1004;2.3727,.9732,-1.0253;2.4167,1.1811,.7198;.2301,-1.0621,-.4761;1.6187,-.7537,.0707;2.3706,-1.3651,-.4525;1.6755,-1.0447,1.1325;.2432,-1.0302,-1.5751;-.1891,-2.0324,-.1608;.1188,2.1109,.7255;-1.8596,.1597,-.8753;-2.4668,-.7589,-.8094;-2.4541,1.019,-.5406;-1.5462,.3387,-1.9106;-1.0736,-.1454,1.3794;-1.6541,.728,1.6992;-1.6842,-1.0583,1.4835;-.1859,-.2216,2.0172;-.6587,.0502,-.0276;-.0373,2.3706,-2.1054; /usr/local/CompChem/Gaussian/g16/g16 Output=1N_I.log chk=1N_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=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 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 12 1 1 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 14 127 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 126.9004000 3 0 1 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 2 5 -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/CompChem/Gaussian/g16/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 1 2 2 2 5 5 5 5 6 6 12 12 12 12 16 16 16 16 2 11 20 21 3 4 6 6 9 10 20 7 8 13 14 15 20 17 18 19 20 1.6134 1.18 1.636 2.21 1.1048 1.1038 1.5427 1.524 1.0996 1.1029 1.4928 1.1012 1.1024 1.1032 1.0972 1.0964 1.474 1.0964 1.1032 1.0956 1.4798 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 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 11 11 20 1 1 1 3 3 4 6 6 6 9 9 10 2 2 2 5 5 7 13 13 13 14 14 15 17 17 17 18 18 19 1 1 1 5 5 12 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 11 20 21 20 21 21 3 4 6 4 6 6 9 10 20 10 20 20 5 7 8 7 8 8 14 15 20 15 20 20 18 19 20 19 20 20 5 12 16 12 16 16 110.4536 104.3448 110.4536 110.4536 110.5281 110.4536 111.9612 114.0988 104.899 105.4984 109.745 110.6925 109.9891 114.9418 106.4961 108.4095 106.6097 110.08 105.6304 114.3838 111.1625 109.8358 109.8237 106.0139 109.6123 110.4691 110.6222 108.3647 108.9147 108.8079 109.7925 108.3333 108.6904 109.6292 110.7466 109.6052 102.7759 111.8055 110.6896 111.5668 110.7366 109.1655 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 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 11 20 20 20 21 21 21 2 2 2 11 11 11 21 21 21 1 1 1 3 3 3 4 4 4 9 9 9 10 10 10 20 20 20 6 6 6 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 4 6 3 4 6 3 4 6 5 12 16 5 12 16 5 12 16 5 7 8 5 7 8 5 7 8 2 7 8 2 7 8 2 7 8 1 12 16 1 12 16 1 12 16 1 5 16 1 5 16 1 5 16 1 5 12 1 5 12 1 5 12 -122.5609 -2.8256 118.4774 118.7314 -121.5333 -0.2303 0.0237 119.759 -118.938 -22.9648 -142.7457 95.3116 -141.6725 98.5466 -23.3961 95.7429 -24.038 -145.9807 23.151 144.0604 -95.922 -97.2907 23.6186 143.6362 146.6654 -92.4252 27.5924 75.0801 -48.7453 -164.9629 -162.2507 73.9239 -42.2937 -40.0677 -163.893 79.8893 38.4889 158.4352 -79.7544 -78.9225 41.0238 162.8342 163.6949 -76.3588 45.4516 176.7972 62.3252 -60.3887 -62.6685 -177.1404 60.1457 55.2711 -59.2009 178.0852 62.0518 175.364 -61.4268 -177.2579 -63.9457 59.2635 -56.1765 57.1356 -179.6551 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|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 0.10000e-02 0.10000e-05 F 198 A 189 A 333 198 536.7078333444 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00382 0.00639 0.01009 0.02071 0.02325 0.03526 0.04291 0.04545 0.04831 0.04967 0.05307 0.05505 0.05668 0.05903 0.05981 0.06048 0.06091 0.06495 0.06656 0.07349 0.07549 0.07632 0.08216 0.09156 0.09678 0.10216 0.11841 0.15106 0.15846 0.15997 0.16021 0.16049 0.16366 0.16783 0.19230 0.20384 0.21286 0.22938 0.26060 0.27269 0.29270 0.32470 0.33109 0.33287 0.33329 0.33366 0.33379 0.33510 0.33601 0.33750 0.33998 0.34132 0.34313 0.34509 0.35373 0.35429 -5.71397676e-10 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 A35 A36 A37 A38 A39 A40 A41 A42 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.06137 2.29421 3.12296 4.33544 2.07441 2.08361 2.93044 2.89400 2.07565 2.08217 2.82255 2.07662 2.08098 2.07972 2.07390 2.06956 2.78934 2.07127 2.07958 2.06918 2.80133 2.10063 1.75271 1.93692 1.88608 1.86427 1.91626 1.95464 1.93672 1.85694 1.84652 1.94534 1.92516 1.93188 1.99961 1.86489 1.89373 1.85324 1.91489 1.86922 1.96443 1.94950 1.90296 1.92627 1.85177 1.91633 1.92321 1.91491 1.89470 1.90249 1.91195 1.91648 1.89539 1.90162 1.91014 1.91599 1.92408 1.79357 2.03835 1.86145 1.95176 1.92491 1.88988 -1.71876 0.34041 2.43490 2.50080 -1.72322 0.37128 0.47520 2.53437 -1.65432 -0.65094 -2.79388 1.37420 -2.86587 1.27438 -0.84073 1.39006 -0.75288 -2.86799 0.02668 2.11781 -2.08431 -2.10874 -0.01760 2.06346 2.12864 -2.06341 0.01765 1.53847 -0.59163 -2.61908 -2.59676 1.55632 -0.47112 -0.47202 -2.60212 1.65362 0.70414 2.90419 -1.27493 -1.35851 0.84153 2.94560 2.88149 -1.20165 0.90242 -3.08985 1.13457 -0.98979 -0.99088 -3.04964 1.10919 1.07999 -0.97877 -3.10313 1.19062 3.12588 -1.01653 -2.99328 -1.05803 1.08276 -0.88774 1.04751 -3.09489 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00006 -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 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 3.06137 2.29422 3.12300 4.33538 2.07441 2.08361 2.93044 2.89400 2.07565 2.08217 2.82255 2.07662 2.08097 2.07972 2.07390 2.06956 2.78933 2.07128 2.07959 2.06918 2.80132 2.10061 1.75269 1.93694 1.88606 1.86431 1.91627 1.95466 1.93669 1.85695 1.84653 1.94534 1.92516 1.93187 1.99961 1.86489 1.89373 1.85326 1.91489 1.86922 1.96443 1.94951 1.90295 1.92628 1.85178 1.91633 1.92321 1.91491 1.89470 1.90249 1.91195 1.91647 1.89539 1.90162 1.91014 1.91599 1.92408 1.79356 2.03834 1.86145 1.95176 1.92492 1.88988 -1.71877 0.34039 2.43487 2.50084 -1.72318 0.37130 0.47524 2.53440 -1.65430 -0.65096 -2.79391 1.37418 -2.86585 1.27439 -0.84070 1.39005 -0.75290 -2.86799 0.02666 2.11778 -2.08434 -2.10878 -0.01766 2.06341 2.12859 -2.06348 0.01760 1.53847 -0.59161 -2.61907 -2.59676 1.55633 -0.47112 -0.47203 -2.60211 1.65362 0.70416 2.90420 -1.27492 -1.35849 0.84155 2.94562 2.88150 -1.20164 0.90243 -3.08983 1.13460 -0.98977 -0.99085 -3.04961 1.10921 1.08001 -0.97875 -3.10311 1.19065 3.12591 -1.01649 -2.99325 -1.05800 1.08279 -0.88772 1.04754 -3.09486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000108 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.909476e-10 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 1 2 2 2 5 5 5 5 6 6 12 12 12 12 16 16 16 16 2 11 20 21 3 4 6 6 9 10 20 7 8 13 14 15 20 17 18 19 20 1.62 1.214 1.6526 2.2942 1.0977 1.1026 1.5507 1.5314 1.0984 1.1018 1.4936 1.0989 1.1012 1.1005 1.0975 1.0952 1.4761 1.0961 1.1005 1.095 1.4824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 11 11 20 1 1 1 3 3 4 6 6 6 9 9 10 2 2 2 5 5 7 13 13 13 14 14 15 17 17 17 18 18 19 1 1 1 5 5 12 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 11 20 21 20 21 21 3 4 6 4 6 6 9 10 20 10 20 20 5 7 8 7 8 8 14 15 20 15 20 20 18 19 20 19 20 20 5 12 16 12 16 16 120.3571 100.4227 110.9775 108.0645 106.815 109.7939 111.9927 110.9657 106.3948 105.798 111.4596 110.3038 110.6885 114.5695 106.8505 108.5026 106.183 109.7151 107.0983 112.5537 111.6983 109.0316 110.3673 106.0984 109.7976 110.1919 109.7163 108.5582 109.0047 109.5468 109.8062 108.5981 108.9546 109.4428 109.7783 110.2417 102.7638 116.7887 106.6531 111.8274 110.2893 108.2824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 20 20 20 21 21 21 2 2 2 11 11 11 21 21 21 1 1 1 3 3 3 4 4 4 9 9 9 10 10 10 20 20 20 6 6 6 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 4 6 3 4 6 3 4 6 5 12 16 5 12 16 5 12 16 5 7 8 5 7 8 5 7 8 2 7 8 2 7 8 2 7 8 1 12 16 1 12 16 1 12 16 1 5 16 1 5 16 1 5 16 1 5 12 1 5 12 1 5 -98.4775 19.504 139.5098 143.2854 -98.7331 21.2727 27.2271 145.2086 -94.7857 -37.2959 -160.0776 78.736 -164.202 73.0164 -48.1701 79.6447 -43.137 -164.3234 1.5285 121.3417 -119.4223 -120.8218 -1.0085 118.2274 121.9621 -118.2246 1.0114 88.1477 -33.8981 -150.0621 -148.7834 89.1708 -26.9931 -27.045 -149.0907 94.7453 40.3442 166.3977 -73.048 -77.8372 48.2163 168.7706 165.0971 -68.8494 51.7049 -177.0356 65.0061 -56.7108 -56.7731 -174.7313 63.5518 61.8787 -56.0796 -177.7965 68.2176 179.0995 -58.2427 -171.5024 -60.6205 62.0373 -50.864 60.0179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0176165938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.77567 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.3064,1.3637,-.1683;1.8043,.7682,-.1004;2.3727,.9732,-1.0253;2.4167,1.1811,.7198;.2301,-1.0621,-.4761;1.6187,-.7537,.0707;2.3706,-1.3651,-.4525;1.6755,-1.0447,1.1325;.2432,-1.0302,-1.5751;-.1891,-2.0324,-.1608;.1188,2.1109,.7254;-1.8596,.1597,-.8753;-2.4668,-.7589,-.8094;-2.4541,1.019,-.5406;-1.5462,.3387,-1.9106;-1.0735,-.1454,1.3794;-1.6541,.728,1.6993;-1.6842,-1.0583,1.4835;-.1859,-.2216,2.0172;-.6587,.0502,-.0276;-.0373,2.3706,-2.1054; 0.000000 1.613361 0.000000 2.270818 1.104773 0.000000 2.296848 1.103782 1.757996 0.000000 2.446435 2.443233 3.005882 3.353150 0.000000 2.502569 1.542727 2.179936 2.191288 1.523968 0.000000 3.433320 2.235052 2.407448 2.803477 2.161967 1.101223 0.000000 3.060572 2.196205 3.035488 2.381984 2.162708 1.102419 1.760067 0.000000 2.777390 2.801078 2.975072 3.857561 1.099568 2.162679 2.428588 3.063165 0.000000 3.432003 3.438056 4.042744 4.229863 1.102935 2.226332 2.661208 2.474825 1.786479 0.000000 1.180000 2.307785 3.072399 2.478883 3.394738 3.299208 4.305869 3.542194 3.895507 4.248170 0.000000 2.576957 3.794011 4.312381 4.676963 2.453308 3.718574 4.516377 4.240152 2.515423 2.847155 3.206803 0.000000 3.550651 4.590982 5.144731 5.472734 2.734247 4.179259 4.888248 4.583852 2.829171 2.688950 4.156587 1.103184 0.000000 2.806722 4.288426 4.851331 5.033836 3.397057 4.483782 5.382292 4.910418 3.541925 3.819110 3.068379 1.097242 1.798207 0.000000 2.741929 3.832369 4.067505 4.830455 2.678653 3.890468 4.513322 4.642617 2.277848 3.244321 3.586324 1.096352 1.806909 1.778750 0.000000 2.564599 3.362530 4.348662 3.791624 2.445952 3.054696 4.087211 2.902956 3.353528 2.591348 2.634470 2.407246 2.666189 2.635979 3.358867 0.000000 2.781257 3.898811 4.868101 4.211361 3.389186 3.944480 5.020808 3.814438 4.172847 3.636690 2.450274 2.644557 3.027359 2.396199 3.632382 1.096422 0.000000 3.543593 4.244334 5.184566 4.734468 2.739400 3.605258 4.503652 3.378010 3.615364 2.426464 3.724176 2.660551 2.441239 3.000881 3.672965 1.103222 1.799559 0.000000 2.744450 3.070011 4.151024 3.228674 2.663814 2.707168 3.733945 2.219282 3.707111 2.832365 2.683681 3.363480 3.671602 3.636760 4.194240 1.095620 1.777140 1.797101 0.000000 1.636005 2.566581 3.322240 3.360911 1.492782 2.417192 3.370493 2.827261 2.091853 2.139022 2.327686 1.474000 2.129584 2.103608 2.101585 1.479842 2.105224 2.136277 2.116212 0.000000 2.210000 3.158951 2.987901 3.926679 3.809098 4.151988 4.741828 5.008174 3.453285 4.815610 2.847004 3.117909 4.168407 3.180560 2.538320 4.421286 4.448280 5.229674 4.872056 3.176086 0.000000 C5H13BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.77567 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.4208,.3217,.7798;.9376,1.8088,.4273;.1835,2.3851,-.1382;1.1766,2.4243,1.3118;2.0425,.2053,-1.0482;2.1926,1.5965,-.4444;2.3203,2.3402,-1.2464;3.1115,1.6433,.1629;1.2952,.2242,-1.8546;2.9736,-.2318,-1.4464;.4439,.1427,1.9459;.8269,-1.8612,-.5283;1.5519,-2.4844,-1.0787;.3911,-2.4425,.294;.0156,-1.54,-1.1921;2.5534,-1.0911,.962;2.0974,-1.6581,1.7822;3.2992,-1.7177,.4441;3.0448,-.208,1.385;1.4866,-.6664,.0285;-1.6176,.0043,-.0128; 2.1627429 0.7535847 0.6438490 -14.53956 -10.36110 -10.35391 -10.34747 -10.30532 -10.25780 -6.90190 -6.84418 -4.91991 -4.91183 -4.91107 -1.95465 -1.95215 -1.95143 -1.94451 -1.94447 -1.09326 -0.89440 -0.84368 -0.79436 -0.76046 -0.73432 -0.67540 -0.63675 -0.61188 -0.59133 -0.55235 -0.52831 -0.51905 -0.50500 -0.48887 -0.47774 -0.46887 -0.43347 -0.42329 -0.42198 -0.36843 -0.34510 -0.29583 -0.28900 0.10412 0.12374 0.14031 0.15026 0.16187 0.17083 0.18135 0.18674 0.19362 0.20655 0.21688 0.22381 0.23250 0.23961 0.24549 0.26046 0.26411 0.29385 0.31420 0.32434 0.35069 0.40023 0.42173 0.44681 0.46022 0.46711 0.48147 0.50374 0.51313 0.52052 0.53356 0.55124 0.56099 0.56496 0.58828 0.59586 0.61230 0.62970 0.66277 0.66780 0.68938 0.69508 0.70209 0.71764 0.72065 0.73464 0.73828 0.74187 0.75107 0.75346 0.76569 0.77558 0.78265 0.79105 0.80961 0.81370 0.81512 0.85800 0.86759 0.88040 0.91287 0.93008 0.97471 1.01599 1.03908 1.04315 1.08636 1.15089 1.17470 1.20223 1.30218 1.31708 1.34570 1.37201 1.39067 1.44157 1.46351 1.47437 1.51183 1.54979 1.57371 1.58527 1.60647 1.61546 1.67363 1.70417 1.71357 1.78071 1.80816 1.82544 1.83570 1.85746 1.85892 1.86593 1.87778 1.88701 1.89636 1.92003 1.92899 1.93881 1.94709 1.98333 1.99259 2.00004 2.01385 2.06002 2.07136 2.10155 2.10642 2.11476 2.14763 2.19807 2.20683 2.25832 2.28198 2.31141 2.36180 2.36575 2.42719 2.45619 2.48316 2.50174 2.51555 2.53394 2.62846 2.67584 2.68173 2.70330 2.71836 2.75176 2.78339 2.79572 2.81207 2.92300 2.94256 2.94920 2.97467 2.98656 3.05457 3.07345 3.09218 3.15120 3.16487 3.18912 3.23591 18.91109 18.96747 19.24273 56.76701 1-A. 5.7886 -2.3633 -1.2778 6.3817 -68.4092 -69.8303 -72.6683 -3.0373 0.7190 -0.7731 1.8934 0.4723 -2.3656 -3.0373 0.7190 -0.7731 -50.6631 -13.2594 -8.8532 -18.6568 -8.6686 -0.5242 -19.1264 -3.2235 -1.8376 -2.0960 -1281.6123 -592.4909 -285.8593 -24.2009 16.7750 -15.1182 -5.2987 1.3621 -5.5429 -317.3844 -261.0539 -140.0356 -1.7022 0.5182 -3.4613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.77567 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.3248,1.396,-.2505;1.7523,.746,.1547;2.5754,1.1546,-.4459;2.0053,.9721,1.2038;.1958,-1.0388,-.5789;1.609,-.7849,-.0463;2.3394,-1.1861,-.7627;1.769,-1.3357,.8937;.1773,-.9765,-1.6753;-.2415,-2.0037,-.276;-.1445,2.3034,.4055;-1.9593,.1286,-.7843;-2.5402,-.777,-.5525;-2.5104,1.0184,-.4543;-1.7907,.2035,-1.8638;-.9209,-.0748,1.3673;-1.5367,.7646,1.7103;-1.4474,-1.0234,1.5521;.0219,-.0667,1.9241;-.6609,.0801,-.0838;.3298,2.0911,-2.4369; 0.000000 1.620006 0.000000 2.271865 1.097733 0.000000 2.262385 1.102597 1.754928 0.000000 2.460225 2.479211 3.238998 3.239734 0.000000 2.539153 1.550719 2.203472 2.192500 1.531437 0.000000 3.314860 2.217998 2.373880 2.938876 2.156486 1.098900 0.000000 3.295041 2.209093 2.940488 2.340551 2.175277 1.101205 1.758219 0.000000 2.771417 2.965950 3.435700 3.927856 1.098386 2.177220 2.356157 3.043482 0.000000 3.446690 3.423733 4.235400 4.011667 1.101839 2.227684 2.750622 2.420056 1.785675 0.000000 1.214043 2.467036 3.072794 2.651594 3.500717 3.580046 4.439730 4.140449 3.897573 4.361827 0.000000 2.666202 3.878028 4.661588 4.514612 2.459495 3.756567 4.495238 4.342833 2.565123 2.784934 3.072335 0.000000 3.608548 4.609298 5.469148 5.177380 2.748608 4.179996 4.901195 4.579669 2.947064 2.620224 4.018241 1.100539 0.000000 2.867558 4.314651 5.087630 4.810698 3.401595 4.515318 5.336232 5.066821 3.562863 3.783253 2.826379 1.097462 1.798268 0.000000 2.915529 4.113569 4.687997 4.940641 2.672092 3.979681 4.494479 4.758608 2.302271 3.129328 3.502776 1.095163 1.800722 1.780129 0.000000 2.516488 3.048083 4.125966 3.112167 2.442131 2.983860 4.049904 3.008361 3.358111 2.623552 2.680351 2.397719 2.607839 2.653276 3.357698 0.000000 2.776461 3.638413 4.659442 3.583994 3.390269 3.922017 4.994490 4.000743 4.175117 3.645098 2.451335 2.608888 2.916141 2.387090 3.626817 1.096071 0.000000 3.499090 3.914312 4.991819 4.003018 2.690971 3.457378 4.441199 3.297942 3.613603 2.399465 3.752353 2.654784 2.384211 3.053609 3.645758 1.100469 1.797169 0.000000 2.638257 2.605018 3.691772 2.352039 2.690737 2.630123 3.720612 2.392640 3.715894 2.943112 2.819889 3.361339 3.633494 3.639616 4.207921 1.094965 1.779282 1.792252 0.000000 1.652600 2.514791 3.429177 3.092281 1.493631 2.429477 3.326563 2.977404 2.086113 2.134325 2.334366 1.476053 2.118013 2.106701 2.111827 1.482399 2.110550 2.124279 2.125942 0.000000 2.294216 3.247919 3.143817 4.160959 3.642282 3.952542 4.193038 4.990717 3.164379 4.665110 2.889427 3.438378 4.473657 3.626042 2.896185 4.552753 4.737360 5.363802 4.875383 3.249977 0.000000 C5H13BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.77567 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.4475,.2438,.8869;1.0014,1.7432,.6232;.1858,2.4705,.5197;1.6104,2.0939,1.4728;1.8007,.2265,-1.1677;1.8639,1.6712,-.6635;1.4995,2.3426,-1.4534;2.9077,1.9646,-.471;.9403,.0859,-1.8358;2.7084,-.1168,-1.6895;.4058,-.2055,2.0139;1.1481,-2.0043,-.3636;1.9812,-2.5014,-.8832;.8833,-2.569,.5395;.2695,-1.9581,-1.0158;2.7681,-.7293,.8608;2.5537,-1.3537,1.7358;3.5873,-1.1748,.2766;3.0662,.2659,1.2066;1.5477,-.6374,.0242;-1.6446,-.0291,-.0142; 2.1132471 0.7341775 0.6374503 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 21 MxSgA2= 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 21 MxSgA2= 21. 1 2.27742315e+00 -9.29808444e-01 -5.02713359e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 6 1 1 6 6 1 1 1 1 1 6 1 1 1 6 1 1 1 7 53 0.016504144 -0.000961274 0.005946499 0.009644714 -0.010655091 -0.003815738 -0.001895384 -0.001264115 0.002302876 -0.003268778 -0.000185674 -0.000810525 0.001972969 -0.002825633 -0.000655587 0.000723765 -0.002045465 0.001338432 -0.000258149 0.000432393 0.000244594 0.000073488 -0.000595948 -0.000045844 -0.000069710 0.000073192 -0.000107997 -0.000104260 0.000714108 -0.000393358 -0.013727617 0.011512188 0.010352011 -0.009261883 -0.010510106 0.001523896 0.001444551 0.000117926 0.001904705 -0.000435743 -0.000298745 -0.000595208 -0.004695107 -0.003978988 0.002831895 0.001712608 0.002702841 0.000988581 -0.000079784 -0.000342229 0.000097438 0.001661074 0.001182889 -0.001761785 0.000052816 0.000114229 0.000410880 -0.004264414 -0.001377309 -0.005127719 0.004270700 0.018190812 -0.014628045 0.018190812 0.005461401 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -575.515476963466 -575.515477285895 -0.000000322428 -575.515477305330 -0.000000019435 -575.515477305786 -0.000000000456 -575.515477305920 -0.000000000133 -575.515477305925 -0.000000000005 -575.515477306 6 3.877514302856e+02 -2.336955273731e+03 8.414757527046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572780448 LenY= 1572740803 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3159.800S 2025-06-28T02:51:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B C H H C C H H H H H C H H H C H H H N I -0.098453 -0.050832 0.044152 0.033970 0.077137 -0.068364 0.043708 0.030541 0.064213 0.043257 -0.047029 0.061479 0.041505 0.078354 0.093811 0.082189 0.077419 0.051190 0.076169 -0.380507 -0.253909 -0.00000 -14.53943 -10.36082 -10.35303 -10.35214 -10.30689 -10.26573 -6.89992 -6.85963 -4.91777 -4.90981 -4.90908 -1.95213 -1.94985 -1.94917 -1.94237 -1.94235 -1.09213 -0.89259 -0.84301 -0.79526 -0.76108 -0.72923 -0.67631 -0.63854 -0.61045 -0.59124 -0.55752 -0.52448 -0.51563 -0.50815 -0.49098 -0.47722 -0.46928 -0.43761 -0.42213 -0.41864 -0.38125 -0.33896 -0.29656 -0.28967 0.10117 0.11694 0.14209 0.14793 0.15850 0.16844 0.17596 0.18770 0.19523 0.20657 0.21773 0.22488 0.23244 0.23743 0.24802 0.25002 0.27324 0.29403 0.30122 0.31595 0.35523 0.39074 0.42227 0.44996 0.45747 0.46285 0.46769 0.50135 0.52063 0.52805 0.53614 0.54173 0.56720 0.57306 0.58855 0.60029 0.62526 0.63720 0.65665 0.65875 0.68336 0.68895 0.69922 0.71239 0.71894 0.72017 0.73698 0.74211 0.74424 0.76078 0.76785 0.77171 0.77749 0.78662 0.79991 0.80207 0.81932 0.84392 0.85254 0.87368 0.89263 0.91641 0.94925 0.97889 1.02574 1.08231 1.12108 1.14937 1.16370 1.20058 1.26904 1.31355 1.34627 1.37504 1.40284 1.42738 1.44968 1.47102 1.47587 1.52473 1.55551 1.58758 1.60357 1.62771 1.63646 1.67673 1.72005 1.78085 1.79302 1.81302 1.83358 1.83799 1.85381 1.87459 1.88303 1.88606 1.89353 1.90010 1.91462 1.94559 1.95294 1.95953 1.97421 2.02230 2.03992 2.06148 2.07892 2.09398 2.11207 2.12468 2.14492 2.17590 2.21574 2.25754 2.27817 2.32871 2.33853 2.36571 2.41894 2.42556 2.46011 2.49420 2.50755 2.52591 2.63921 2.66645 2.68074 2.70006 2.73138 2.74064 2.77353 2.79271 2.82488 2.90722 2.92955 2.94854 2.97389 2.99643 3.03176 3.05496 3.09531 3.15487 3.17223 3.19514 3.22783 18.90211 18.95030 19.19845 56.71969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B C H H C C H H H H H C H H H C H H H N I -0.112494 -0.071040 0.057429 0.035569 0.093953 -0.069210 0.049695 0.034437 0.065668 0.039417 -0.031638 0.077701 0.044110 0.076799 0.081686 0.087404 0.074381 0.050280 0.075933 -0.389869 -0.270209 -0.00000 2.42812097e+00 -7.43133261e-01 -5.11478779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1717 -1.8889 -1.3000 6.5839 -67.8380 -69.5169 -73.1566 -3.3269 0.6185 -0.4136 2.3325 0.6536 -2.9861 -3.3269 0.6185 -0.4136 -47.7981 -13.8661 -10.4310 -18.8587 -8.3676 -0.5792 -19.9003 -3.2379 -2.6808 -1.2745 -1281.4663 -580.0074 -312.1192 -17.7610 16.0907 -16.7581 -5.1058 1.2958 -4.9193 -319.4741 -268.2907 -144.8472 1.5137 0.6535 -3.9854 (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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -575.5154773 9.935E-9 2.075E-6 1.1145431,-1.1552114,0.0406682,1.4626514,-2.1200411,-1.6084463 C01 [X(C5H13B1I1N1)] -1.0182575 -1.9221633 1.4064384 0.000004530 0.000005384 -0.000008869 0.000002521 0.000000224 -0.000002602 0.000000554 -0.000002191 -0.000000479 -0.000001892 0.000001068 -0.000000648 -0.000002729 -0.000000821 -0.000001291 0.000001286 -0.000003271 0.000002351 -0.000001689 -0.000000832 -0.000000278 -0.000000780 0.000000182 0.000000418 0.000000858 -0.000001556 0.000000606 -0.000000382 -0.000000018 0.000001375 -0.000000224 0.000000765 0.000001846 -0.000001128 0.000000606 0.000001306 -0.000000409 0.000000777 0.000001311 0.000000428 0.000001247 -0.000000196 0.000000378 -0.000000560 0.000000647 -0.000000018 0.000001326 -0.000002607 0.000000071 0.000001801 0.000000573 -0.000000399 0.000001679 0.000000960 0.000000157 0.000001564 -0.000000510 -0.000001247 -0.000004097 0.000004233 0.000000116 -0.000003276 0.000001854 211.77567 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.3248,1.396,-.2505;1.7523,.746,.1547;2.5754,1.1546,-.4459;2.0053,.9721,1.2038;.1958,-1.0388,-.5789;1.609,-.7849,-.0463;2.3394,-1.1861,-.7627;1.769,-1.3357,.8937;.1773,-.9765,-1.6753;-.2415,-2.0037,-.276;-.1445,2.3034,.4055;-1.9593,.1286,-.7843;-2.5402,-.777,-.5525;-2.5104,1.0184,-.4543;-1.7907,.2035,-1.8638;-.9209,-.0748,1.3673;-1.5367,.7646,1.7103;-1.4474,-1.0234,1.5521;.0219,-.0667,1.9241;-.6609,.0801,-.0838;.3298,2.0911,-2.4369; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 57 C1[X(C5H13BIN)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.77567 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.3248,1.396,-.2505;1.7523,.746,.1547;2.5754,1.1546,-.4459;2.0053,.9721,1.2038;.1958,-1.0388,-.5789;1.609,-.7849,-.0463;2.3394,-1.1861,-.7627;1.769,-1.3357,.8937;.1773,-.9765,-1.6753;-.2415,-2.0037,-.276;-.1445,2.3034,.4055;-1.9593,.1286,-.7843;-2.5402,-.777,-.5525;-2.5104,1.0184,-.4543;-1.7907,.2035,-1.8638;-.9209,-.0748,1.3673;-1.5367,.7646,1.7103;-1.4474,-1.0234,1.5521;.0219,-.0667,1.9241;-.6609,.0801,-.0838;.3298,2.0911,-2.4369; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 12 1 1 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 14 127 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 126.9004000 3 0 1 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 2 5 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1N_I.chk" 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 1 2 2 2 5 5 5 5 6 6 12 12 12 12 16 16 16 16 2 11 20 21 3 4 6 6 9 10 20 7 8 13 14 15 20 17 18 19 20 1.62 1.214 1.6526 2.2942 1.0977 1.1026 1.5507 1.5314 1.0984 1.1018 1.4936 1.0989 1.1012 1.1005 1.0975 1.0952 1.4761 1.0961 1.1005 1.095 1.4824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 11 11 20 1 1 1 3 3 4 6 6 6 9 9 10 2 2 2 5 5 7 13 13 13 14 14 15 17 17 17 18 18 19 1 1 1 5 5 12 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 11 20 21 20 21 21 3 4 6 4 6 6 9 10 20 10 20 20 5 7 8 7 8 8 14 15 20 15 20 20 18 19 20 19 20 20 5 12 16 12 16 16 120.3571 100.4227 110.9775 108.0645 106.815 109.7939 111.9927 110.9657 106.3948 105.798 111.4596 110.3038 110.6885 114.5695 106.8505 108.5026 106.183 109.7151 107.0983 112.5537 111.6983 109.0316 110.3673 106.0984 109.7976 110.1919 109.7163 108.5582 109.0047 109.5468 109.8062 108.5981 108.9546 109.4428 109.7783 110.2417 102.7638 116.7887 106.6531 111.8274 110.2893 108.2824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 11 20 20 20 21 21 21 2 2 2 11 11 11 21 21 21 1 1 1 3 3 3 4 4 4 9 9 9 10 10 10 20 20 20 6 6 6 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 4 6 3 4 6 3 4 6 5 12 16 5 12 16 5 12 16 5 7 8 5 7 8 5 7 8 2 7 8 2 7 8 2 7 8 1 12 16 1 12 16 1 12 16 1 5 16 1 5 16 1 5 16 1 5 12 1 5 12 1 5 12 -98.4775 19.504 139.5098 143.2854 -98.7331 21.2727 27.2271 145.2086 -94.7857 -37.2959 -160.0776 78.736 -164.202 73.0164 -48.1701 79.6447 -43.137 -164.3234 1.5285 121.3417 -119.4223 -120.8218 -1.0085 118.2274 121.9621 -118.2246 1.0114 88.1477 -33.8981 -150.0621 -148.7834 89.1708 -26.9931 -27.045 -149.0907 94.7453 40.3442 166.3977 -73.048 -77.8372 48.2163 168.7706 165.0971 -68.8494 51.7049 -177.0356 65.0061 -56.7108 -56.7731 -174.7313 63.5518 61.8787 -56.0796 -177.7965 68.2176 179.0995 -58.2427 -171.5024 -60.6205 62.0373 -50.864 60.0179 -177.3243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 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. 0.00051 0.00283 0.00397 0.00793 0.01434 0.02009 0.03161 0.03690 0.03760 0.03882 0.04147 0.04341 0.04575 0.04714 0.04730 0.04798 0.04856 0.04932 0.05455 0.05586 0.06316 0.06558 0.06971 0.07627 0.08475 0.08886 0.10005 0.10154 0.12599 0.12965 0.13855 0.16795 0.17493 0.17807 0.18189 0.19175 0.20570 0.21454 0.22694 0.23269 0.25465 0.28381 0.29643 0.33448 0.33489 0.33799 0.33990 0.34297 0.34531 0.34560 0.34826 0.34918 0.35263 0.35560 0.35927 0.36064 0.36223 Angle between quadratic step and forces= 55.58 degrees. 1 2 0.00002614 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 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 A35 A36 A37 A38 A39 A40 A41 A42 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.06137 2.29421 3.12296 4.33544 2.07441 2.08361 2.93044 2.89400 2.07565 2.08217 2.82255 2.07662 2.08098 2.07972 2.07390 2.06956 2.78934 2.07127 2.07958 2.06918 2.80133 2.10063 1.75271 1.93692 1.88608 1.86427 1.91626 1.95464 1.93672 1.85694 1.84652 1.94534 1.92516 1.93188 1.99961 1.86489 1.89373 1.85324 1.91489 1.86922 1.96443 1.94950 1.90296 1.92627 1.85177 1.91633 1.92321 1.91491 1.89470 1.90249 1.91195 1.91648 1.89539 1.90162 1.91014 1.91599 1.92408 1.79357 2.03835 1.86145 1.95176 1.92491 1.88988 -1.71876 0.34041 2.43490 2.50080 -1.72322 0.37128 0.47520 2.53437 -1.65432 -0.65094 -2.79388 1.37420 -2.86587 1.27438 -0.84073 1.39006 -0.75288 -2.86799 0.02668 2.11781 -2.08431 -2.10874 -0.01760 2.06346 2.12864 -2.06341 0.01765 1.53847 -0.59163 -2.61908 -2.59676 1.55632 -0.47112 -0.47202 -2.60212 1.65362 0.70414 2.90419 -1.27493 -1.35851 0.84153 2.94560 2.88149 -1.20165 0.90242 -3.08985 1.13457 -0.98979 -0.99088 -3.04964 1.10919 1.07999 -0.97877 -3.10313 1.19062 3.12588 -1.01653 -2.99328 -1.05803 1.08276 -0.88774 1.04751 -3.09489 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 -0.00001 -0.00003 -0.00002 0.00003 -0.00004 0.00004 0.00000 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00006 0.00004 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00003 0.00003 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 0.00004 0.00000 0.00001 0.00006 -0.00007 -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 -0.00001 -0.00003 -0.00002 0.00003 -0.00004 0.00004 0.00000 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00006 0.00004 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00003 0.00003 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 0.00004 3.06137 2.29422 3.12302 4.33537 2.07441 2.08361 2.93044 2.89400 2.07565 2.08217 2.82255 2.07662 2.08097 2.07972 2.07390 2.06956 2.78933 2.07128 2.07959 2.06918 2.80132 2.10060 1.75269 1.93695 1.88605 1.86432 1.91627 1.95467 1.93667 1.85695 1.84653 1.94534 1.92517 1.93187 1.99961 1.86489 1.89373 1.85325 1.91490 1.86922 1.96442 1.94951 1.90295 1.92628 1.85178 1.91633 1.92321 1.91491 1.89470 1.90249 1.91195 1.91647 1.89539 1.90162 1.91014 1.91599 1.92408 1.79356 2.03833 1.86146 1.95177 1.92492 1.88988 -1.71879 0.34037 2.43484 2.50084 -1.72318 0.37129 0.47523 2.53440 -1.65431 -0.65096 -2.79390 1.37419 -2.86583 1.27441 -0.84068 1.39007 -0.75288 -2.86797 0.02667 2.11778 -2.08433 -2.10879 -0.01767 2.06340 2.12858 -2.06349 0.01758 1.53846 -0.59163 -2.61908 -2.59678 1.55632 -0.47113 -0.47204 -2.60212 1.65361 0.70416 2.90420 -1.27492 -1.35848 0.84155 2.94563 2.88151 -1.20164 0.90243 -3.08981 1.13463 -0.98974 -0.99083 -3.04958 1.10924 1.08003 -0.97872 -3.10309 1.19065 3.12590 -1.01649 -2.99326 -1.05800 1.08279 -0.88772 1.04753 -3.09486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000125 0.000026 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.395107e-10 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 1 2 2 2 5 5 5 5 6 6 12 12 12 12 16 16 16 16 2 11 20 21 3 4 6 6 9 10 20 7 8 13 14 15 20 17 18 19 20 1.62 1.214 1.6526 2.2942 1.0977 1.1026 1.5507 1.5314 1.0984 1.1018 1.4936 1.0989 1.1012 1.1005 1.0975 1.0952 1.4761 1.0961 1.1005 1.095 1.4824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 11 11 20 1 1 1 3 3 4 6 6 6 9 9 10 2 2 2 5 5 7 13 13 13 14 14 15 17 17 17 18 18 19 1 1 1 5 5 12 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 11 20 21 20 21 21 3 4 6 4 6 6 9 10 20 10 20 20 5 7 8 7 8 8 14 15 20 15 20 20 18 19 20 19 20 20 5 12 16 12 16 16 120.3571 100.4227 110.9775 108.0645 106.815 109.7939 111.9927 110.9657 106.3948 105.798 111.4596 110.3038 110.6885 114.5695 106.8505 108.5026 106.183 109.7151 107.0983 112.5537 111.6983 109.0316 110.3673 106.0984 109.7976 110.1919 109.7163 108.5582 109.0047 109.5468 109.8062 108.5981 108.9546 109.4428 109.7783 110.2417 102.7638 116.7887 106.6531 111.8274 110.2893 108.2824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 20 20 20 21 21 21 2 2 2 11 11 11 21 21 21 1 1 1 3 3 3 4 4 4 9 9 9 10 10 10 20 20 20 6 6 6 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 4 6 3 4 6 3 4 6 5 12 16 5 12 16 5 12 16 5 7 8 5 7 8 5 7 8 2 7 8 2 7 8 2 7 8 1 12 16 1 12 16 1 12 16 1 5 16 1 5 16 1 5 16 1 5 12 1 5 12 1 5 -98.4775 19.504 139.5098 143.2854 -98.7331 21.2727 27.2271 145.2086 -94.7857 -37.2959 -160.0776 78.736 -164.202 73.0164 -48.1701 79.6447 -43.137 -164.3234 1.5285 121.3417 -119.4223 -120.8218 -1.0085 118.2274 121.9621 -118.2246 1.0114 88.1477 -33.8981 -150.0621 -148.7834 89.1708 -26.9931 -27.045 -149.0907 94.7453 40.3442 166.3977 -73.048 -77.8372 48.2163 168.7706 165.0971 -68.8494 51.7049 -177.0356 65.0061 -56.7108 -56.7731 -174.7313 63.5518 61.8787 -56.0796 -177.7965 68.2176 179.0995 -58.2427 -171.5024 -60.6205 62.0373 -50.864 60.0179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 0.10000e-02 0.10000e-05 F 198 A 189 A 189 333 198 40 40 532.2305595684 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179461331 0.000000 1.620006 0.000000 2.271865 1.097733 0.000000 2.262385 1.102597 1.754928 0.000000 2.460225 2.479211 3.238998 3.239734 0.000000 2.539153 1.550719 2.203472 2.192500 1.531437 0.000000 3.314860 2.217998 2.373880 2.938876 2.156486 1.098900 0.000000 3.295041 2.209093 2.940488 2.340551 2.175277 1.101205 1.758219 0.000000 2.771417 2.965950 3.435700 3.927856 1.098386 2.177220 2.356157 3.043482 0.000000 3.446690 3.423733 4.235400 4.011667 1.101839 2.227684 2.750622 2.420056 1.785675 0.000000 1.214043 2.467036 3.072794 2.651594 3.500717 3.580046 4.439730 4.140449 3.897573 4.361827 0.000000 2.666202 3.878028 4.661588 4.514612 2.459495 3.756567 4.495238 4.342833 2.565123 2.784934 3.072335 0.000000 3.608548 4.609298 5.469148 5.177380 2.748608 4.179996 4.901195 4.579669 2.947064 2.620224 4.018241 1.100539 0.000000 2.867558 4.314651 5.087630 4.810698 3.401595 4.515318 5.336232 5.066821 3.562863 3.783253 2.826379 1.097462 1.798268 0.000000 2.915529 4.113569 4.687997 4.940641 2.672092 3.979681 4.494479 4.758608 2.302271 3.129328 3.502776 1.095163 1.800722 1.780129 0.000000 2.516488 3.048083 4.125966 3.112167 2.442131 2.983860 4.049904 3.008361 3.358111 2.623552 2.680351 2.397719 2.607839 2.653276 3.357698 0.000000 2.776461 3.638413 4.659442 3.583994 3.390269 3.922017 4.994490 4.000743 4.175117 3.645098 2.451335 2.608888 2.916141 2.387090 3.626817 1.096071 0.000000 3.499090 3.914312 4.991819 4.003018 2.690971 3.457378 4.441199 3.297942 3.613603 2.399465 3.752353 2.654784 2.384211 3.053609 3.645758 1.100469 1.797169 0.000000 2.638257 2.605018 3.691772 2.352039 2.690737 2.630123 3.720612 2.392640 3.715894 2.943112 2.819889 3.361339 3.633494 3.639616 4.207921 1.094965 1.779282 1.792252 0.000000 1.652600 2.514791 3.429177 3.092281 1.493631 2.429477 3.326563 2.977404 2.086113 2.134325 2.334366 1.476053 2.118013 2.106701 2.111827 1.482399 2.110550 2.124279 2.125942 0.000000 2.294216 3.247919 3.143817 4.160959 3.642282 3.952542 4.193038 4.990717 3.164379 4.665110 2.889427 3.438378 4.473657 3.626042 2.896185 4.552753 4.737360 5.363802 4.875383 3.249977 0.000000 C5H13BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.77567 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.4475,.2438,.8869;1.0014,1.7432,.6232;.1858,2.4705,.5197;1.6104,2.0939,1.4728;1.8007,.2265,-1.1677;1.8639,1.6712,-.6635;1.4995,2.3426,-1.4534;2.9077,1.9646,-.471;.9403,.0859,-1.8358;2.7084,-.1168,-1.6895;.4058,-.2055,2.0139;1.1481,-2.0043,-.3636;1.9812,-2.5014,-.8832;.8833,-2.569,.5395;.2695,-1.9581,-1.0158;2.7681,-.7293,.8608;2.5537,-1.3537,1.7358;3.5873,-1.1748,.2766;3.0662,.2659,1.2066;1.5477,-.6374,.0242;-1.6446,-.0291,-.0142; 2.1132471 0.7341775 0.6374503 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -575.515477305930 -575.515477306 1 3.877514321532e+02 -2.336955264533e+03 8.414757416388e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572780448 LenY= 1572740803 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 6196 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=338132678. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.03D-15 1.52D-09 XBig12= 4.96D+01 3.36D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.03D-15 1.52D-09 XBig12= 2.44D+00 3.26D-01. 63 vectors produced by pass 2 Test12= 9.03D-15 1.52D-09 XBig12= 5.76D-02 3.70D-02. 63 vectors produced by pass 3 Test12= 9.03D-15 1.52D-09 XBig12= 5.36D-04 3.85D-03. 63 vectors produced by pass 4 Test12= 9.03D-15 1.52D-09 XBig12= 4.06D-06 3.36D-04. 63 vectors produced by pass 5 Test12= 9.03D-15 1.52D-09 XBig12= 2.31D-08 1.62D-05. 42 vectors produced by pass 6 Test12= 9.03D-15 1.52D-09 XBig12= 1.11D-10 8.97D-07. 4 vectors produced by pass 7 Test12= 9.03D-15 1.52D-09 XBig12= 5.32D-13 7.86D-08. 3 vectors produced by pass 8 Test12= 9.03D-15 1.52D-09 XBig12= 2.37D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 427 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.540 1.048 90.448 3.966 1.261 85.457 122.175 1.388 98.438 6.771 1.540 101.982 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT951.400S 2025-06-28T02:52:42.000 -14.53943 -10.36082 -10.35303 -10.35214 -10.30689 -10.26573 -6.89992 -6.85963 -4.91777 -4.90981 -4.90908 -1.95213 -1.94985 -1.94917 -1.94237 -1.94235 -1.09213 -0.89259 -0.84301 -0.79526 -0.76108 -0.72923 -0.67631 -0.63854 -0.61045 -0.59124 -0.55752 -0.52448 -0.51563 -0.50815 -0.49098 -0.47722 -0.46928 -0.43761 -0.42213 -0.41864 -0.38125 -0.33896 -0.29656 -0.28967 0.10117 0.11694 0.14209 0.14793 0.15850 0.16844 0.17596 0.18770 0.19523 0.20657 0.21773 0.22488 0.23244 0.23743 0.24802 0.25002 0.27324 0.29403 0.30122 0.31595 0.35523 0.39074 0.42227 0.44996 0.45747 0.46285 0.46769 0.50135 0.52063 0.52805 0.53614 0.54173 0.56720 0.57306 0.58855 0.60029 0.62526 0.63720 0.65665 0.65875 0.68336 0.68895 0.69922 0.71239 0.71894 0.72017 0.73698 0.74211 0.74424 0.76078 0.76785 0.77171 0.77749 0.78662 0.79991 0.80207 0.81932 0.84392 0.85254 0.87368 0.89263 0.91641 0.94925 0.97889 1.02574 1.08231 1.12108 1.14937 1.16370 1.20058 1.26904 1.31355 1.34627 1.37504 1.40284 1.42738 1.44968 1.47102 1.47587 1.52473 1.55551 1.58758 1.60357 1.62771 1.63646 1.67673 1.72005 1.78085 1.79302 1.81302 1.83358 1.83799 1.85381 1.87459 1.88303 1.88606 1.89353 1.90010 1.91462 1.94559 1.95294 1.95953 1.97421 2.02230 2.03992 2.06148 2.07892 2.09398 2.11207 2.12468 2.14492 2.17590 2.21574 2.25754 2.27817 2.32871 2.33853 2.36571 2.41894 2.42556 2.46011 2.49420 2.50755 2.52591 2.63921 2.66645 2.68074 2.70006 2.73138 2.74064 2.77353 2.79271 2.82488 2.90722 2.92955 2.94854 2.97389 2.99643 3.03176 3.05496 3.09531 3.15487 3.17223 3.19514 3.22783 18.90211 18.95030 19.19845 56.71969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B C H H C C H H H H H C H H H C H H H N I -0.112494 -0.071040 0.057429 0.035569 0.093953 -0.069211 0.049695 0.034437 0.065669 0.039417 -0.031638 0.077701 0.044110 0.076799 0.081686 0.087404 0.074381 0.050280 0.075933 -0.389870 -0.270209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 12 16 20 21 B C C C C C N I -0.144132 0.021958 0.199039 0.014921 0.280297 0.287997 -0.389870 -0.270209 -0.00000 2.42812021e+00 -7.43133208e-01 -5.11478892e-01 1.15539636e+02 1.04808531e+00 9.04479642e+01 3.96622214e+00 1.26149167e+00 8.54567519e+01 -3.0494 -0.0006 -0.0003 0.0003 3.5787 16.1362 58.8933 162.1191 179.9119 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 58.8896 162.1182 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AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.3248,1.396,-.2505;1.7523,.746,.1547;2.5754,1.1546,-.4459;2.0053,.9721,1.2038;.1958,-1.0388,-.5789;1.609,-.7849,-.0463;2.3394,-1.1861,-.7627;1.769,-1.3357,.8937;.1773,-.9765,-1.6753;-.2415,-2.0037,-.276;-.1445,2.3034,.4055;-1.9593,.1286,-.7843;-2.5402,-.777,-.5525;-2.5104,1.0184,-.4543;-1.7907,.2035,-1.8638;-.9209,-.0748,1.3673;-1.5367,.7646,1.7103;-1.4474,-1.0234,1.5521;.0219,-.0667,1.9241;-.6609,.0801,-.0838;.3298,2.0911,-2.4369; Gaussian 16 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C5H13BIN)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.77567 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.3248,1.396,-.2505;1.7523,.746,.1547;2.5754,1.1546,-.4459;2.0053,.9721,1.2038;.1958,-1.0388,-.5789;1.609,-.7849,-.0463;2.3394,-1.1861,-.7627;1.769,-1.3357,.8937;.1773,-.9765,-1.6753;-.2415,-2.0037,-.276;-.1445,2.3034,.4055;-1.9593,.1286,-.7843;-2.5402,-.777,-.5525;-2.5104,1.0184,-.4543;-1.7907,.2035,-1.8638;-.9209,-.0748,1.3673;-1.5367,.7646,1.7103;-1.4474,-1.0234,1.5521;.0219,-.0667,1.9241;-.6609,.0801,-.0838;.3298,2.0911,-2.4369; chk=1N_I.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 12 1 1 12 12 1 1 1 1 1 12 1 1 1 12 1 1 1 14 127 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 126.9004000 3 0 1 1 0 0 1 1 1 1 1 0 1 1 1 0 1 1 1 2 5 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1N_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 506 A 449 A 449 687 506 40 40 532.2305595684 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179461331 0.000000 1.620006 0.000000 2.271865 1.097733 0.000000 2.262385 1.102597 1.754928 0.000000 2.460225 2.479211 3.238998 3.239734 0.000000 2.539153 1.550719 2.203472 2.192500 1.531437 0.000000 3.314860 2.217998 2.373880 2.938876 2.156486 1.098900 0.000000 3.295041 2.209093 2.940488 2.340551 2.175277 1.101205 1.758219 0.000000 2.771417 2.965950 3.435700 3.927856 1.098386 2.177220 2.356157 3.043482 0.000000 3.446690 3.423733 4.235400 4.011667 1.101839 2.227684 2.750622 2.420056 1.785675 0.000000 1.214043 2.467036 3.072794 2.651594 3.500717 3.580046 4.439730 4.140449 3.897573 4.361827 0.000000 2.666202 3.878028 4.661588 4.514612 2.459495 3.756567 4.495238 4.342833 2.565123 2.784934 3.072335 0.000000 3.608548 4.609298 5.469148 5.177380 2.748608 4.179996 4.901195 4.579669 2.947064 2.620224 4.018241 1.100539 0.000000 2.867558 4.314651 5.087630 4.810698 3.401595 4.515318 5.336232 5.066821 3.562863 3.783253 2.826379 1.097462 1.798268 0.000000 2.915529 4.113569 4.687997 4.940641 2.672092 3.979681 4.494479 4.758608 2.302271 3.129328 3.502776 1.095163 1.800722 1.780129 0.000000 2.516488 3.048083 4.125966 3.112167 2.442131 2.983860 4.049904 3.008361 3.358111 2.623552 2.680351 2.397719 2.607839 2.653276 3.357698 0.000000 2.776461 3.638413 4.659442 3.583994 3.390269 3.922017 4.994490 4.000743 4.175117 3.645098 2.451335 2.608888 2.916141 2.387090 3.626817 1.096071 0.000000 3.499090 3.914312 4.991819 4.003018 2.690971 3.457378 4.441199 3.297942 3.613603 2.399465 3.752353 2.654784 2.384211 3.053609 3.645758 1.100469 1.797169 0.000000 2.638257 2.605018 3.691772 2.352039 2.690737 2.630123 3.720612 2.392640 3.715894 2.943112 2.819889 3.361339 3.633494 3.639616 4.207921 1.094965 1.779282 1.792252 0.000000 1.652600 2.514791 3.429177 3.092281 1.493631 2.429477 3.326563 2.977404 2.086113 2.134325 2.334366 1.476053 2.118013 2.106701 2.111827 1.482399 2.110550 2.124279 2.125942 0.000000 2.294216 3.247919 3.143817 4.160959 3.642282 3.952542 4.193038 4.990717 3.164379 4.665110 2.889427 3.438378 4.473657 3.626042 2.896185 4.552753 4.737360 5.363802 4.875383 3.249977 0.000000 C5H13BIN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.77567 AuxInfo=1/0/N:12,16,6,2,5,1,21,20/E:(1,2)/CRV:6.4,8.4/rA:21nB4CHHCCHHHHHCHHHCHHHN4I/rB:s1;s2;s2;;s2s5;s6;s6;s5;s5;s1;;s12;s12;s12;;s16;s16;s16;s1s5s12s16;s1;/rC:.4475,.2438,.8869;1.0014,1.7432,.6232;.1858,2.4705,.5197;1.6104,2.0939,1.4728;1.8007,.2265,-1.1677;1.8639,1.6712,-.6635;1.4995,2.3426,-1.4534;2.9077,1.9646,-.471;.9403,.0859,-1.8358;2.7084,-.1168,-1.6895;.4058,-.2055,2.0139;1.1481,-2.0043,-.3636;1.9812,-2.5014,-.8832;.8833,-2.569,.5395;.2695,-1.9581,-1.0158;2.7681,-.7293,.8608;2.5537,-1.3537,1.7358;3.5873,-1.1748,.2766;3.0662,.2659,1.2066;1.5477,-.6374,.0242;-1.6446,-.0291,-.0142; 2.1132471 0.7341775 0.6374503 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 505 505 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -575.673844392646 -575.746803309988 -0.072958917342 -575.822743798575 -0.075940488586 -575.822996522072 -0.000252723497 -575.823035823841 -0.000039301769 -575.823040367640 -0.000004543798 -575.823040504810 -0.000000137171 -575.823040523547 -0.000000018737 -575.823040525233 -0.000000001686 -575.823040525396 -0.000000000163 -575.823040525413 -0.000000000018 -575.823040525417 -0.000000000004 -575.823040525 12 3.897613642415e+02 -2.339526731804e+03 8.417297136021e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572340900 LenY= 1572084358 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1451S 2025-06-28T02:54:48.000 -14.53070 -10.34452 -10.33846 -10.33680 -10.29464 -10.25428 -6.90335 -6.85035 -4.91936 -4.91358 -4.91312 -1.95423 -1.95251 -1.95209 -1.94708 -1.94707 -1.09760 -0.89839 -0.84777 -0.80184 -0.76652 -0.73411 -0.68188 -0.63877 -0.60974 -0.59093 -0.55774 -0.52414 -0.51595 -0.51121 -0.49027 -0.47726 -0.46811 -0.43732 -0.42356 -0.41932 -0.38321 -0.34125 -0.30156 -0.29505 0.08237 0.10339 0.11643 0.12453 0.13085 0.13255 0.14343 0.15340 0.15762 0.17205 0.18410 0.18813 0.19585 0.19698 0.20307 0.21041 0.21440 0.21956 0.24497 0.25174 0.25471 0.26908 0.27003 0.28263 0.29274 0.29668 0.31139 0.31524 0.32127 0.33960 0.34673 0.35661 0.36095 0.38006 0.38643 0.39136 0.39549 0.42372 0.43104 0.43808 0.44780 0.46084 0.46148 0.47086 0.47929 0.48402 0.49055 0.49287 0.49684 0.50219 0.50619 0.50772 0.51622 0.51895 0.52767 0.54159 0.55651 0.56605 0.57390 0.57464 0.60634 0.60802 0.63882 0.65879 0.66767 0.68573 0.70320 0.71731 0.72852 0.73591 0.75943 0.77661 0.78949 0.79674 0.82272 0.84482 0.84884 0.87222 0.88211 0.88743 0.90507 0.91597 0.92974 0.94110 0.94676 0.96312 0.97358 0.98591 0.99971 1.01257 1.01917 1.02427 1.03589 1.04332 1.04924 1.06279 1.06345 1.07542 1.08271 1.09695 1.09773 1.11678 1.12239 1.14767 1.15145 1.16085 1.17280 1.17593 1.19344 1.21516 1.22838 1.23026 1.24765 1.25253 1.26387 1.26813 1.27900 1.30238 1.31490 1.32161 1.33604 1.34513 1.37241 1.37324 1.38956 1.39706 1.40968 1.41923 1.43893 1.44559 1.44849 1.47493 1.48803 1.49740 1.50235 1.51548 1.52716 1.53879 1.54865 1.55329 1.56749 1.57130 1.57904 1.59112 1.59971 1.60879 1.61864 1.62945 1.64397 1.66218 1.68794 1.69317 1.71269 1.72414 1.72727 1.74169 1.76501 1.77580 1.80026 1.81671 1.83206 1.83785 1.86934 1.87802 1.89412 1.92347 1.99056 2.00745 2.01146 2.05793 2.06677 2.09283 2.10628 2.14938 2.15233 2.19399 2.21306 2.25277 2.26717 2.29280 2.31227 2.33539 2.34956 2.37155 2.39755 2.41368 2.45421 2.46031 2.47876 2.51085 2.52506 2.56979 2.60032 2.63219 2.65361 2.65965 2.67803 2.69551 2.70964 2.73456 2.74484 2.75087 2.80287 2.80763 2.82491 2.83233 2.84238 2.86080 2.87359 2.89371 2.93119 2.93482 2.94481 2.96249 2.97136 2.98595 3.00923 3.02925 3.04962 3.05173 3.08089 3.09035 3.10369 3.12430 3.13569 3.14896 3.16183 3.17833 3.19602 3.20207 3.20990 3.21497 3.22640 3.23239 3.24339 3.25165 3.25891 3.28326 3.30170 3.30858 3.32418 3.33855 3.34915 3.36643 3.38936 3.39962 3.40055 3.42349 3.44162 3.45435 3.46017 3.47665 3.48155 3.50307 3.51115 3.51944 3.52950 3.54832 3.55319 3.57241 3.58130 3.59763 3.60484 3.62173 3.64790 3.65570 3.66733 3.69342 3.69762 3.70645 3.72814 3.73836 3.74548 3.75108 3.78110 3.79172 3.79725 3.81837 3.82992 3.84450 3.86056 3.88364 3.91279 3.92112 3.93616 3.94337 3.96079 3.97214 3.98281 4.00708 4.01474 4.03342 4.03793 4.08552 4.11431 4.12677 4.13200 4.14650 4.15919 4.17124 4.18169 4.19069 4.21083 4.21264 4.21547 4.23585 4.24548 4.25811 4.27007 4.28008 4.29672 4.31477 4.33506 4.34128 4.35192 4.36414 4.38290 4.39391 4.40933 4.43404 4.44442 4.45200 4.47333 4.49384 4.49762 4.52169 4.54295 4.55822 4.57708 4.59598 4.61598 4.63026 4.64497 4.67739 4.70157 4.73077 4.74934 4.76595 4.76845 4.77710 4.80931 4.83071 4.84671 4.89252 4.90810 4.93134 4.94423 4.97671 4.99676 5.02730 5.04583 5.06704 5.08414 5.11442 5.11852 5.14366 5.16218 5.19772 5.21772 5.22860 5.23365 5.25182 5.26896 5.29082 5.31485 5.33352 5.33974 5.35483 5.37773 5.39478 5.41867 5.42040 5.43388 5.44931 5.48036 5.52886 5.54453 5.58912 5.61687 5.63632 5.65545 5.67202 5.70129 5.70542 5.73397 5.74583 5.76669 5.78344 5.80431 5.81078 5.85648 5.88932 5.94360 6.01952 6.11997 6.20626 6.30877 15.33590 23.34250 23.50881 23.54868 23.78496 23.89207 32.97477 34.87541 34.88031 35.10552 43.08620 119.81311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B C H H C C H H H H H C H H H C H H H N I -0.241993 -0.222988 0.087929 0.077448 -0.139230 -0.143176 0.082834 0.081674 0.114890 0.093450 0.017809 -0.191480 0.100197 0.119409 0.117980 -0.226179 0.119810 0.103503 0.121821 0.188566 -0.262275 -0.00000 6.1416 -1.7476 -1.1778 6.4931 -68.7925 -70.0702 -73.5963 -3.2565 0.4170 -0.3723 2.0272 0.7494 -2.7766 -3.2565 0.4170 -0.3723 -46.4178 -13.3451 -9.9843 -18.6287 -7.7352 -0.7274 -19.4191 -3.0308 -2.6491 -1.1081 -1301.6173 -591.9496 -320.4865 -17.6733 13.7737 -16.4829 -5.4204 0.4838 -4.8302 -324.9425 -272.8658 -147.5294 2.5570 0.1023 -3.8530 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-NODO01 CECILIA 2025-06-28T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-575.8230405 RMSD=3.747e-09 Dipole=-0.9629058,-1.8813751,1.4349805 Quadrupole=1.1664747,-1.01288,-0.1535947,1.4385195,-2.0216795,-1.4473544 PG=C01 [X(C5H13B1I1N1)] 0 0.3248375138 1.3960289424 -0.2504774603 0 1.7523425491 0.7460308171 0.1546794366 0 2.5753720253 1.1546259765 -0.4458956866 0 2.0052631476 0.9721454765 1.2037854586 0 0.1957762036 -1.0387612484 -0.5788774763 0 1.6090201564 -0.7849109996 -0.0463346123 0 2.3393506105 -1.1861482803 -0.7627200329 0 1.7690453034 -1.3357156849 0.8936960654 0 0.1772597525 -0.9764686687 -1.6753389042 0 -0.2414685059 -2.003723716 -0.2760354718 0 -0.144455293 2.3034422998 0.4054686977 0 -1.9592812536 0.128562269 -0.7842985844 0 -2.5402084245 -0.7769659922 -0.5525058672 0 -2.5104262126 1.0183709908 -0.4542937806 0 -1.7906508822 0.2034720736 -1.8638048586 0 -0.9209446636 -0.0748233734 1.3673397557 0 -1.5366774004 0.7645815132 1.7103320737 0 -1.4473726334 -1.0233806659 1.5521203047 0 0.0218571185 -0.0667481389 1.9241226979 0 -0.6609258804 0.080131505 -0.0838271748 0 0.3297905989 2.0911239043 -2.4368548206