Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 24-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 26 26 (5D, 7F) def2SVP RwB97XD def2SVP FTS # opt=(ts,modredundant,noeigen,maxstep=10,recalc=25,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 284.61301599999985 0 1 AuxInfo=1/0/N:18,14,16,12,13,1,3,11,2,10,21,22,23,24,25,8,9/E:(2,3)(4,5)(6,7)(11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:26nCCCHHHHNSClC3C3C3C3HC3HC3HHFFFFFH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s2;s2;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s9;s9;s9;s9;s9;s18;/rC:-.4868,1.8282,2.799;-.7267,.3441,2.3981;-2.2579,.6162,2.4431;.0026,1.9609,3.775;.0202,2.4334,2.0323;-2.7955,.041,3.2097;-2.7705,.5306,1.4722;-1.9276,1.977,2.8136;-2.8789,3.256,3.2124;-.2207,-.7867,3.718;-.1367,-.131,1.0974;-.827,-1.0371,.2881;1.1418,.2746,.7047;-.2618,-1.5109,-.8909;-1.8154,-1.395,.5857;1.7069,-.199,-.4742;1.7102,.9711,1.3256;1.0145,-1.0984,-1.2961;-.8131,-2.2326,-1.4976;2.6968,.1525,-.7731;-2.2815,3.3466,4.7042;-4.0465,2.2848,3.7224;-3.8045,4.5058,3.5968;-3.5738,3.2951,1.7617;-1.7567,4.2888,2.7215;1.4481,-1.4604,-2.2049; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/PhNSF5_Naddition_SF5Cl_inversion_TS.log chk=PhNSF5_Naddition_SF5Cl_inversion_TS.chk # opt=(ts,modredundant,noeigen,maxstep=10,recalc=25,gdiis) freq wb97xd 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=8,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required The following ModRedundant input section has been read: Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 11 11 12 12 13 13 14 14 16 16 18 2 4 5 8 3 10 11 6 7 8 9 21 22 23 24 25 12 13 14 15 16 17 18 19 18 20 26 1.5559 1.0998 1.1005 1.4485 1.5558 1.8103 1.5052 1.099 1.1012 1.4485 1.6431 1.6094 1.602 1.602 1.6091 1.6021 1.3973 1.3975 1.3907 1.0925 1.3905 1.0926 1.4012 1.0921 1.4014 1.0921 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 4 4 5 1 1 1 3 3 10 2 2 2 6 6 7 1 1 3 8 8 8 8 21 21 21 22 22 23 23 24 2 2 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 4 5 8 5 8 8 3 10 11 10 11 11 6 7 8 7 8 8 3 9 9 21 22 24 25 22 23 25 23 24 24 25 25 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 26 26 114.3551 114.5851 86.9739 110.2987 114.9094 114.1268 88.7101 111.3974 117.6004 111.2988 117.7751 108.8648 114.2111 114.7678 86.9769 110.2822 115.1464 113.8722 97.3391 131.1691 131.3997 93.0894 91.567 92.8732 91.2541 90.5491 87.0283 89.3011 88.5943 89.2507 87.0092 88.5845 90.6058 120.7658 120.6514 118.5107 120.7441 120.1079 119.1404 120.7466 120.0799 119.1735 121.0011 119.4008 119.5838 120.9983 119.3962 119.5932 117.9927 121.0034 121.0038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 8 21 22 8 21 22 9 9 9 9 9 9 23 24 25 23 24 25 21 8 8 21 8 8 -1 -1 -1 -2 -2 -2 180.1177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.9627 182.8211 179.8371 179.9628 179.9977 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 D64 D65 D66 D67 D68 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 10 10 10 11 11 11 1 1 3 3 10 10 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 13 13 2 2 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 3 10 11 3 10 11 3 10 11 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 12 13 12 13 12 13 1 9 1 9 1 9 21 22 24 25 21 22 24 25 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 26 16 26 14 26 14 26 116.0767 3.6564 -122.979 -115.1769 132.4028 5.7674 0.0338 -112.3865 120.9781 -0.0366 176.7084 -115.5533 61.1918 115.6104 -67.6445 -116.3176 114.9239 -0.0338 -3.8041 -132.5626 112.4796 122.8915 -5.867 -120.8248 -142.8562 40.2783 -38.5775 144.5571 89.2872 -87.5783 0.0366 -176.6969 115.4329 -61.3006 -115.7742 67.4923 -58.7894 -149.4241 121.2478 30.5782 116.9051 26.2705 -63.0577 -153.7273 -177.7866 1.2071 -0.8552 178.1384 177.7992 -2.1869 0.8643 -179.1218 0.2777 178.8952 -178.7256 -0.1081 -0.2959 178.422 179.6903 -1.5918 0.301 -179.7935 -178.314 1.5915 -0.2919 179.8025 -179.0073 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 26 1.00e+00 60 F Berny optimization. saddle point Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00181 0.00006 0.00181 0.00348 0.01643 0.01820 0.01872 0.02199 0.02354 0.02458 0.02631 0.02765 0.02957 0.03053 0.03472 0.04582 0.04784 0.05245 0.05816 0.06160 0.06263 0.06508 0.06631 0.09264 0.10832 0.10965 0.11697 0.11746 0.12127 0.12257 0.12754 0.13480 0.16319 0.18542 0.18647 0.18925 0.19004 0.19274 0.19613 0.20162 0.20866 0.21547 0.21981 0.22610 0.24414 0.24709 0.28374 0.29397 0.30276 0.32788 0.32989 0.34022 0.34218 0.34265 0.35507 0.35810 0.36277 0.36480 0.36491 0.36658 0.37485 0.39613 0.40720 0.40956 0.43145 0.43345 0.43409 0.44520 0.44894 0.48634 0.49406 0.52817 D41 D44 D42 D43 D32 1 0.24290 0.24121 0.23885 0.23834 -0.22458 D11 D39 D38 D40 D37 1 2 3 0.00239951 0.00000508 0.00000000 0.00000505 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D64 D65 D66 D67 D68 2.93740 2.07708 2.07857 2.74385 2.93792 3.42877 2.84549 2.07571 2.07984 2.74398 3.09349 3.05190 3.02301 3.03916 3.05038 3.02337 2.64314 2.64305 2.63289 2.06480 2.63305 2.06470 2.63548 2.06338 2.63537 2.06340 2.06353 1.99818 1.99759 1.51917 1.92459 2.00661 1.99040 1.55062 1.93943 2.05856 1.93821 2.05890 1.89764 1.99670 1.99906 1.51895 1.92465 2.00988 1.98727 1.69419 2.29129 2.29627 1.63870 1.59249 1.63860 1.58983 1.57574 1.50280 1.56409 1.55054 1.56287 1.50308 1.55033 1.57497 2.10069 2.10218 2.07922 2.10213 2.09653 2.08450 2.10214 2.09663 2.08439 2.09644 2.08966 2.09708 2.09641 2.08941 2.09737 2.08994 2.09665 2.09660 3.14151 3.27731 3.18232 3.14016 3.14155 3.14059 2.04288 0.08515 -2.12234 -1.99394 2.33151 0.12401 0.01542 -1.94231 2.13338 -0.01664 3.07121 -2.03612 1.05173 1.99958 -1.19576 -2.04616 1.99059 -0.01542 -0.08727 -2.33371 1.94346 2.11936 -0.12707 -2.13308 -2.51352 0.67876 -0.68402 2.50826 1.54211 -1.54880 0.01663 -3.07097 2.03490 -1.05271 -2.00061 1.19496 -1.31534 -2.89257 1.82629 0.25002 1.75493 0.17770 -1.38662 -2.96289 -3.10503 0.02922 -0.01346 3.12079 3.10485 -0.02999 0.01332 -3.12153 0.00452 -3.13725 -3.12979 0.01163 -0.00425 3.13742 3.13065 -0.01087 0.00472 -3.13857 -3.13670 0.00320 -0.00485 3.13843 3.13667 -0.00323 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00005 0.00002 0.00005 -0.00004 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00001 -0.00003 0.00005 -0.00001 -0.00000 -0.00000 0.00002 -0.00005 0.00002 -0.00000 -0.00002 0.00004 -0.00004 0.00008 -0.00003 0.00010 -0.00014 0.00014 -0.00007 -0.00012 -0.00012 0.00015 0.00011 0.00014 -0.00012 0.00011 -0.00015 -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 -0.00002 0.00024 -0.00022 0.00003 0.00000 -0.00002 0.00016 0.00018 0.00017 0.00012 0.00013 0.00013 0.00010 0.00011 0.00011 -0.00010 0.00003 -0.00008 0.00005 -0.00009 0.00004 -0.00009 -0.00005 -0.00010 -0.00013 -0.00009 -0.00014 -0.00014 -0.00011 -0.00015 -0.00010 -0.00009 -0.00008 -0.00006 -0.00009 -0.00008 0.00010 -0.00004 0.00013 -0.00001 0.00014 -0.00000 -0.00533 -0.00521 -0.00534 -0.00519 -0.00515 -0.00503 -0.00516 -0.00501 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 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 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00006 -0.00005 0.00002 0.00005 -0.00004 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00006 -0.00003 -0.00001 -0.00003 0.00005 -0.00000 -0.00001 -0.00000 0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00004 -0.00004 0.00009 -0.00004 0.00010 -0.00015 0.00014 -0.00007 -0.00012 -0.00012 0.00015 0.00011 0.00014 -0.00012 0.00011 -0.00015 -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 -0.00002 0.00024 -0.00022 0.00004 0.00000 -0.00002 0.00016 0.00017 0.00016 0.00011 0.00012 0.00012 0.00009 0.00010 0.00009 -0.00010 0.00005 -0.00008 0.00007 -0.00009 0.00006 -0.00008 -0.00005 -0.00009 -0.00012 -0.00008 -0.00013 -0.00013 -0.00010 -0.00014 -0.00009 -0.00009 -0.00007 -0.00006 -0.00008 -0.00008 0.00010 -0.00005 0.00012 -0.00003 0.00013 -0.00002 -0.00534 -0.00521 -0.00535 -0.00520 -0.00515 -0.00502 -0.00515 -0.00500 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 0.00001 0.00000 0.00000 0.00000 2.93739 2.07707 2.07858 2.74388 2.93790 3.42878 2.84548 2.07572 2.07983 2.74400 3.09349 3.05196 3.02296 3.03918 3.05043 3.02333 2.64314 2.64305 2.63289 2.06480 2.63305 2.06470 2.63548 2.06338 2.63536 2.06340 2.06353 1.99815 1.99760 1.51919 1.92458 2.00667 1.99037 1.55061 1.93940 2.05861 1.93820 2.05890 1.89763 1.99671 1.99902 1.51897 1.92464 2.00986 1.98731 1.69415 2.29138 2.29623 1.63880 1.59234 1.63874 1.58976 1.57562 1.50268 1.56424 1.55065 1.56301 1.50296 1.55044 1.57482 2.10068 2.10218 2.07922 2.10213 2.09653 2.08450 2.10214 2.09663 2.08440 2.09644 2.08966 2.09709 2.09641 2.08941 2.09736 2.08994 2.09665 2.09660 3.14149 3.27755 3.18210 3.14019 3.14156 3.14058 2.04304 0.08532 -2.12218 -1.99383 2.33163 0.12413 0.01551 -1.94221 2.13347 -0.01673 3.07126 -2.03620 1.05179 1.99949 -1.19571 -2.04624 1.99055 -0.01551 -0.08740 -2.33379 1.94333 2.11923 -0.12717 -2.13322 -2.51361 0.67867 -0.68409 2.50819 1.54203 -1.54888 0.01673 -3.07103 2.03502 -1.05274 -2.00048 1.19495 -1.32069 -2.89778 1.82094 0.24482 1.74978 0.17268 -1.39177 -2.96789 -3.10503 0.02923 -0.01346 3.12079 3.10485 -0.03000 0.01332 -3.12152 0.00452 -3.13725 -3.12978 0.01163 -0.00425 3.13742 3.13065 -0.01087 0.00471 -3.13857 -3.13670 0.00320 -0.00484 3.13844 3.13667 -0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.013232 0.002400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544678e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 11 11 12 12 13 13 14 14 16 16 18 2 4 5 8 3 10 11 6 7 8 9 21 22 23 24 25 12 13 14 15 16 17 18 19 18 20 26 1.5544 1.0991 1.0999 1.452 1.5547 1.8144 1.5058 1.0984 1.1006 1.4521 1.637 1.615 1.5997 1.6083 1.6142 1.5999 1.3987 1.3986 1.3933 1.0926 1.3933 1.0926 1.3946 1.0919 1.3946 1.0919 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 4 4 5 1 1 1 3 3 10 2 2 2 6 6 7 1 1 3 8 8 8 8 21 21 21 22 22 23 23 24 2 2 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 4 5 8 5 8 8 3 10 11 10 11 11 6 7 8 7 8 8 3 9 9 21 22 24 25 22 23 25 23 24 24 25 25 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 26 26 114.4875 114.4536 87.0422 110.2707 114.9702 114.0416 88.844 111.1211 117.9469 111.0511 117.9665 108.7266 114.4024 114.5378 87.0294 110.2743 115.1575 113.8622 97.0698 131.2813 131.5664 93.8907 91.2429 93.8851 91.0905 90.2832 86.1043 89.6155 88.8393 89.546 86.1199 88.8273 90.2389 120.3607 120.446 119.1307 120.4433 120.1226 119.4328 120.4436 120.1283 119.4269 120.1172 119.7288 120.154 120.1155 119.7143 120.1702 119.7446 120.1291 120.1262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 8 21 22 8 21 9 9 9 9 9 23 24 25 23 24 21 8 8 21 8 -1 -1 -1 -2 -2 179.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.7759 182.3334 179.9177 179.9976 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 D64 D65 D66 D67 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 10 10 10 11 11 11 1 1 3 3 10 10 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 13 13 2 2 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 3 10 11 3 10 11 3 10 11 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 12 13 12 13 12 13 1 9 1 9 1 9 21 22 24 25 21 22 24 25 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 26 16 26 14 26 14 117.0486 4.8788 -121.6013 -114.2446 133.5856 7.1054 0.8837 -111.2861 122.2338 -0.9532 175.9673 -116.661 60.2595 114.5672 -68.5123 -117.2364 114.0525 -0.8837 -5.0005 -133.7116 111.3522 121.4306 -7.2805 -122.2167 -144.0139 38.8899 -39.1913 143.7125 88.3563 -88.7399 0.9531 -175.9539 116.591 -60.316 -114.6267 68.4664 -75.3637 -165.7321 104.6386 14.3251 100.5501 10.1817 -79.4475 -169.7611 -177.9054 1.6741 -0.7712 178.8083 177.8951 -1.7185 0.7634 -178.8502 0.2589 -179.7513 -179.3235 0.6663 -0.2433 179.7607 179.373 -0.623 0.2702 -179.8268 -179.7196 0.1835 -0.2779 179.819 179.7181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.61301599999985 AuxInfo=1/0/N:18,14,16,12,13,1,3,11,2,10,21,22,23,24,25,8,9/E:(2,3)(4,5)(6,7)(11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:26nCCCHHHHNSClC3C3C3C3HC3HC3HHFFFFFH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s2;s2;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s9;s9;s9;s9;s9;s18;/rC:-.4868,1.8282,2.799;-.7267,.3441,2.3981;-2.2579,.6162,2.4431;.0026,1.9609,3.775;.0202,2.4334,2.0323;-2.7955,.0409,3.2097;-2.7705,.5306,1.4722;-1.9276,1.977,2.8136;-2.8789,3.256,3.2124;-.2207,-.7867,3.718;-.1367,-.131,1.0974;-.827,-1.0371,.2881;1.1418,.2745,.7047;-.2618,-1.5109,-.8909;-1.8154,-1.3951,.5857;1.7069,-.199,-.4742;1.7102,.9711,1.3256;1.0145,-1.0984,-1.2961;-.8131,-2.2326,-1.4976;2.6968,.1525,-.7731;-2.2815,3.3466,4.7042;-4.0465,2.2848,3.7224;-3.8045,4.5058,3.5968;-3.5738,3.2951,1.7617;-1.7567,4.2888,2.7215;1.4481,-1.4604,-2.2049; 0.000000 1.555861 0.000000 2.175402 1.555846 0.000000 1.099825 2.245365 2.948169 0.000000 1.100507 2.248677 2.942882 1.805691 0.000000 2.948443 2.242939 1.098966 3.440213 3.877951 0.000000 2.942675 2.251446 1.101248 3.877917 3.423745 1.805412 0.000000 1.448539 2.069061 1.448469 2.156361 2.147698 2.158384 2.145203 0.000000 2.816332 3.711329 2.818825 3.208792 3.236384 3.216144 3.235408 1.643125 0.000000 2.784406 1.810271 2.782773 2.757226 3.642584 2.751922 3.644235 3.371844 4.864643 0.000000 2.618435 1.505171 2.620835 3.400694 2.733934 3.400128 2.741336 3.255167 4.844005 2.702712 0.000000 3.824924 2.523826 3.070042 4.672718 3.975421 3.684189 2.763527 4.083419 5.585048 3.492045 1.397309 0.000000 3.074396 2.522589 3.833606 3.683498 2.771423 4.672470 3.995011 4.094703 5.598498 3.473123 1.397535 2.402041 0.000000 4.981526 3.804564 4.430017 5.821851 4.917519 5.063932 4.005709 5.353874 6.812504 4.665659 2.423490 1.390700 2.775571 0.000000 4.129534 2.737629 2.773291 4.973810 4.485389 3.147757 2.325158 4.043136 5.446385 3.567144 2.162790 1.092526 3.397980 2.146483 0.000000 4.431176 3.803598 4.989495 5.062152 4.007057 5.822450 4.936360 5.362272 6.823297 4.651438 2.423525 2.775630 1.390479 2.402215 3.867870 0.000000 2.780652 2.735244 4.137673 3.145653 2.343843 4.971559 4.504615 4.056990 5.462621 3.541415 2.162746 3.397958 1.092589 3.868047 4.309911 2.146692 0.000000 5.252511 4.331272 5.256504 6.008299 4.953830 6.009785 4.964233 5.916427 7.378797 5.173460 2.826711 2.429963 2.429925 1.401197 3.411388 1.401414 3.411766 0.000000 5.920877 4.671503 5.072702 6.786049 5.909771 5.590859 4.504016 6.127725 7.521716 5.444630 3.407086 2.148976 3.867454 1.092150 2.458864 3.396080 4.959900 2.160363 0.000000 5.069807 4.670483 5.925228 5.586977 4.498527 6.785365 5.922459 6.130111 7.523599 5.437269 3.407036 3.867593 2.148714 3.396190 4.959929 1.092134 2.459280 2.160646 4.304990 0.000000 3.025948 4.092699 3.545084 2.828515 3.642933 3.663973 4.314430 2.361190 1.609443 4.722626 5.449980 6.390137 6.095236 7.679813 6.297784 7.435990 5.743805 8.162443 8.470236 8.061420 0.000000 3.705758 4.067055 2.760371 4.062307 4.406409 2.619673 3.125499 2.326018 1.602039 4.906191 5.292717 5.761479 6.329713 7.072061 5.325235 7.542007 6.372545 7.889581 7.622967 8.380221 2.281721 0.000000 4.337436 5.313114 4.341846 4.582769 4.622880 4.593789 4.624420 3.245155 1.602034 6.392855 6.418667 7.108940 7.122711 8.300089 6.916906 8.311636 6.932815 8.864029 8.961425 8.961826 2.211216 2.237660 0.000000 3.571806 4.149611 3.061406 4.315552 3.705815 3.645827 2.893345 2.356707 1.609083 5.633081 4.898276 5.337119 5.698928 6.411238 5.145162 6.715205 5.788951 7.050278 6.985688 7.458047 3.214169 2.255715 2.210580 0.000000 2.770071 4.089706 3.717007 3.102243 2.659899 4.400181 4.088037 2.319902 1.602140 5.395617 4.979578 5.928807 5.346266 6.994339 6.072140 6.507600 4.997490 7.269308 7.824258 7.011066 2.257045 3.203208 2.237535 2.282654 0.000000 6.292662 5.401250 6.296902 7.039469 5.929094 7.041356 5.939819 6.956755 8.385387 6.190311 3.896701 3.401504 3.401446 2.157030 4.294392 2.157230 4.294812 1.070000 2.491881 2.492179 9.206114 8.907844 9.840993 7.972989 8.221515 0.000000 0.7914961 0.2108316 0.1957239 -24.85038 -24.85029 -14.48633 -10.39402 -10.36340 -10.36339 -10.32898 -10.31718 -10.31711 -10.31489 -10.31478 -10.31393 -9.58370 -8.41235 -7.33758 -7.32772 -7.32764 -6.36899 -6.36822 -6.36517 -1.45131 -1.34603 -1.33470 -1.31073 -1.28981 -1.09915 -0.98822 -0.95638 -0.91947 -0.86464 -0.85285 -0.81965 -0.81170 -0.73926 -0.73399 -0.72865 -0.70662 -0.68129 -0.65345 -0.63355 -0.62608 -0.62175 -0.61705 -0.59251 -0.58816 -0.58327 -0.56845 -0.54631 -0.54456 -0.54346 -0.53878 -0.53626 -0.53503 -0.52050 -0.51390 -0.51017 -0.50310 -0.50226 -0.50169 -0.49220 -0.47179 -0.46081 -0.44843 -0.43244 -0.39317 -0.38686 -0.34859 -0.34558 -0.33645 0.02783 0.03452 0.04773 0.10628 0.13386 0.14524 0.15876 0.16138 0.17363 0.18609 0.19928 0.20282 0.21354 0.22412 0.22608 0.23446 0.23556 0.24351 0.27241 0.30204 0.30698 0.32670 0.35702 0.36430 0.38254 0.39547 0.42331 0.46597 0.47143 0.48063 0.48179 0.50691 0.51147 0.52327 0.54892 0.55178 0.55756 0.56657 0.56887 0.57879 0.58757 0.59592 0.60033 0.62233 0.63400 0.64087 0.65169 0.65979 0.66979 0.68395 0.69202 0.69782 0.70300 0.71262 0.72472 0.72746 0.73854 0.74440 0.75366 0.75370 0.76426 0.79409 0.79824 0.80780 0.81841 0.82545 0.83744 0.84974 0.85667 0.87963 0.88527 0.88895 0.90224 0.91639 0.92269 0.94648 0.95528 0.99531 1.01021 1.01326 1.03172 1.03821 1.05757 1.11188 1.12906 1.14564 1.17189 1.18849 1.20180 1.21536 1.22665 1.22858 1.23464 1.23941 1.23998 1.26585 1.27536 1.28387 1.31662 1.32119 1.33319 1.33970 1.35531 1.36537 1.36840 1.39307 1.41643 1.43076 1.43876 1.49042 1.49548 1.50570 1.54465 1.54801 1.58789 1.60853 1.62273 1.63420 1.68287 1.71239 1.72484 1.74214 1.76863 1.78091 1.79138 1.80656 1.81979 1.82250 1.83238 1.83422 1.83861 1.86092 1.86606 1.87997 1.90383 1.92195 1.93247 1.94307 1.96113 1.98664 1.99835 2.02609 2.04508 2.05399 2.05745 2.07220 2.09941 2.11035 2.12475 2.13772 2.18223 2.19161 2.21564 2.22119 2.22279 2.24186 2.29415 2.30329 2.35685 2.37455 2.39071 2.39999 2.41757 2.42828 2.45011 2.46770 2.50211 2.51161 2.58284 2.59042 2.63459 2.65482 2.69395 2.72273 2.73028 2.73261 2.81127 2.82597 2.84635 2.86089 2.95181 2.95401 2.95628 2.96817 2.98898 3.00481 3.05463 3.05759 3.07777 3.08519 3.08759 3.08801 3.10781 3.10899 3.10916 3.11519 3.11853 3.12463 3.13556 3.14082 3.14624 3.17353 3.20000 3.22896 3.27215 3.29863 3.30733 3.32136 3.33203 3.36903 3.38633 3.60031 3.60462 3.64614 3.71128 3.78493 3.87814 Mulliken charges: 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 C C C H H H H N S Cl C C C C H C H C H H F F F F F H 0.370084 -0.432452 0.372165 0.059604 0.064428 0.060032 0.063641 -0.620368 1.642263 -0.108689 0.071050 -0.029114 -0.028266 -0.031777 0.031796 -0.031791 0.031651 -0.004092 0.038821 0.038879 -0.321579 -0.315575 -0.314098 -0.321990 -0.315888 0.031264 -0.00000 2.0891 -2.2381 -2.8174 4.1607 -112.1834 -120.9242 -119.2294 14.3176 6.0400 -3.8951 5.2622 -3.4786 -1.7837 14.3176 6.0400 -3.8951 435.6493 -436.0211 -743.8213 175.9092 -167.0825 -256.4554 169.4589 -161.6424 -273.4280 40.1103 -3019.2242 -3639.3957 -5122.4888 1402.0710 1518.8751 1430.7633 -1620.9418 1563.8612 -1584.8377 -1200.1742 -1396.2396 -1524.9783 -605.3768 622.6604 551.5709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.61301599999985 AuxInfo=1/0/N:18,14,16,12,13,1,3,11,2,10,21,22,23,24,25,8,9/E:(2,3)(4,5)(6,7)(11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:26nCCCHHHHNSClC3C3C3C3HC3HC3HHFFFFFH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s2;s2;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s9;s9;s9;s9;s9;s18;/rC:-.4792,1.8719,2.7478;-.7014,.3769,2.3848;-2.2353,.6201,2.4565;.0431,2.0366,3.7007;-.0144,2.4699,1.9501;-2.7506,.0413,3.235;-2.7599,.517,1.4945;-1.9247,1.9932,2.8121;-2.8853,3.2499,3.2337;-.1504,-.711,3.7283;-.1263,-.1274,1.0877;-.8145,-1.0834,.3336;1.1294,.3084,.6523;-.2638,-1.5833,-.8446;-1.7877,-1.4497,.669;1.6806,-.1913,-.5258;1.6894,1.0407,1.2386;.984,-1.1362,-1.2786;-.813,-2.3263,-1.4263;2.66,.1601,-.8567;-2.5941,3.0852,4.8137;-4.1539,2.2834,3.3587;-3.8272,4.4859,3.6478;-3.3049,3.5825,1.7109;-1.6551,4.2668,3.1239;1.4145,-1.5258,-2.2034; 0.000000 1.554405 0.000000 2.176165 1.554681 0.000000 1.099144 2.245135 2.957304 0.000000 1.099930 2.245336 2.934391 1.804350 0.000000 2.957651 2.243790 1.098417 3.464516 3.877594 0.000000 2.933923 2.247125 1.100604 3.877295 3.399876 1.804347 0.000000 1.451984 2.071595 1.452052 2.159586 2.149281 2.161257 2.147742 0.000000 2.815033 3.707322 2.818243 3.204076 3.240094 3.211439 3.241764 1.637007 0.000000 2.782245 1.814426 2.781308 2.754514 3.646694 2.751364 3.647891 3.361571 4.838686 0.000000 2.622468 1.505767 2.622976 3.396943 2.738994 3.394980 2.741617 3.271771 4.860369 2.704399 0.000000 3.830738 2.520452 3.070410 4.669860 3.984895 3.664907 2.773762 4.103809 5.610390 3.479050 1.398687 0.000000 3.069698 2.521486 3.830556 3.668740 2.768509 4.668568 3.984855 4.102503 5.606573 3.484093 1.398642 2.411878 0.000000 4.988931 3.802951 4.431568 5.818704 4.929571 5.046400 4.014116 5.377832 6.845733 4.656705 2.423284 1.393264 2.785621 0.000000 4.131142 2.731366 2.771164 4.969652 4.488767 3.119981 2.344004 4.057718 5.465167 3.547652 2.164286 1.092647 3.405944 2.152030 0.000000 4.431443 3.803708 4.988652 5.050581 4.010627 5.816602 4.929636 5.376954 6.842739 4.660482 2.423322 2.785646 1.393348 2.412416 3.878195 0.000000 2.769709 2.733182 4.130789 3.124746 2.334913 4.969684 4.487328 4.055219 5.457940 3.556938 2.164263 3.405944 1.092595 3.878123 4.314743 2.151999 0.000000 5.234587 4.306970 5.234399 5.978734 4.942190 5.975395 4.943639 5.914984 7.387128 5.151340 2.801752 2.415818 2.415816 1.394637 3.401991 1.394576 3.401897 0.000000 5.929567 4.673817 5.077503 6.786378 5.919642 5.575663 4.517369 6.152958 7.556774 5.442309 3.409913 2.154580 3.877500 1.091891 2.471684 3.403997 4.969999 2.160351 0.000000 5.077100 4.674745 5.928986 5.580268 4.512841 6.784574 5.918697 6.151395 7.551731 5.447898 3.409851 3.877535 2.154510 3.404126 4.970081 1.091903 2.471408 2.160477 4.309123 0.000000 3.195758 4.100820 3.429528 3.048479 3.902990 3.432510 4.199968 2.376298 1.614998 4.643349 5.503925 6.373026 6.236337 7.696790 6.196241 7.584083 5.942176 8.230314 8.449546 8.265275 0.000000 3.747811 4.062393 2.694753 4.218185 4.376589 2.647967 2.922068 2.313540 1.599710 5.013067 5.214459 5.624800 6.256045 6.910249 5.173857 7.433354 6.339046 7.719811 7.436935 8.288987 2.278777 0.000000 4.341966 5.315093 4.347212 4.580608 4.635143 4.591767 4.639829 3.245262 1.608256 6.366577 6.444645 7.146906 7.140931 8.349539 6.947219 8.344569 6.935964 8.889622 9.013306 9.004881 2.200403 2.245291 0.000000 3.462059 4.184279 3.236679 4.190315 3.481763 3.894922 3.121056 2.375604 1.614193 5.696905 4.924925 5.465326 5.612747 6.516425 5.358152 6.640736 5.623798 7.042536 7.139056 7.340659 3.221759 2.263574 2.200174 0.000000 2.694415 4.072761 3.752444 2.861942 2.701600 4.366652 4.235157 2.310663 1.599899 5.235262 5.078602 6.092419 5.434267 7.204729 6.222729 6.657477 5.014781 7.452464 8.055043 7.164520 2.265661 3.198945 2.245182 2.277462 0.000000 6.296350 5.398921 6.296051 7.030619 5.937901 7.027045 5.939103 6.977705 8.417660 6.188518 3.893718 3.405912 3.405908 2.160155 4.302409 2.160068 4.302296 1.091974 2.491241 2.491403 9.304232 8.743764 9.892054 7.980500 8.447274 0.000000 0.7992761 0.2095560 0.1950340 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1875682924. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 1.98D-14 1.23D-09 XBig12= 1.28D-01 9.87D-02. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.98D-14 1.23D-09 XBig12= 1.19D-02 4.09D-02. 75 vectors produced by pass 2 Test12= 1.98D-14 1.23D-09 XBig12= 3.80D-04 5.60D-03. 75 vectors produced by pass 3 Test12= 1.98D-14 1.23D-09 XBig12= 9.99D-06 7.27D-04. 75 vectors produced by pass 4 Test12= 1.98D-14 1.23D-09 XBig12= 1.50D-07 6.65D-05. 75 vectors produced by pass 5 Test12= 1.98D-14 1.23D-09 XBig12= 9.15D-10 6.74D-06. 72 vectors produced by pass 6 Test12= 1.98D-14 1.23D-09 XBig12= 4.92D-12 4.00D-07. 29 vectors produced by pass 7 Test12= 1.98D-14 1.23D-09 XBig12= 2.25D-14 1.76D-08. 1 vectors produced by pass 8 Test12= 1.98D-14 1.23D-09 XBig12= 9.79D-17 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 552 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 145.176 11.064 128.753 -9.472 15.478 147.338 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 6 6 6 1 1 1 1 7 16 17 6 6 6 6 1 6 1 6 1 1 9 9 9 9 9 1 0.001565794 0.000167581 0.000077279 -0.000837050 0.001400444 -0.000714892 -0.000692551 -0.001321316 -0.000518035 0.000034531 0.000107581 -0.000256553 0.000036274 -0.000321504 0.000267932 -0.000011252 0.000056162 -0.000238939 0.000180877 -0.000242453 0.000320654 -0.001782198 0.002381211 0.000910245 0.005451821 -0.007329916 -0.002586249 0.000295204 -0.000603607 0.000582402 0.000848262 -0.000947704 -0.001101980 -0.001547275 -0.000338722 0.001810307 -0.000068828 0.001686298 0.001679068 0.005486558 -0.003472104 -0.005913629 -0.000236033 0.000212700 -0.000122563 0.001376652 -0.002298920 -0.008402559 0.000111276 -0.000019716 0.000093275 -0.011852610 0.009953324 0.024721622 -0.000845276 0.000682450 -0.000432842 0.000689095 -0.000530756 0.000769025 -0.000507136 0.001222853 0.001395435 -0.001054725 0.000945296 0.000464572 -0.001016087 0.001366328 0.000457550 -0.001247282 0.001228541 -0.000436549 -0.000667132 0.001275138 0.000302772 0.006289093 -0.005259189 -0.013127347 0.024721622 0.004215382 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -1759.36375536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT15147.900S 2024-11-24T00:46:40.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 13 14 16 18 21 22 23 24 25 C C C N S Cl C C C C C C F F F F F 0.494116 -0.432452 0.495838 -0.620368 1.642263 -0.108689 0.071050 0.002683 0.003385 0.007044 0.007088 0.027172 -0.321579 -0.315575 -0.314098 -0.321990 -0.315888 -0.00000 -24.84574 -24.84558 -14.48887 -10.39419 -10.36467 -10.36466 -10.32938 -10.31808 -10.31805 -10.31513 -10.31497 -10.31439 -9.58341 -8.41157 -7.33729 -7.32743 -7.32736 -6.36838 -6.36725 -6.36439 -1.44912 -1.34919 -1.32909 -1.30834 -1.28656 -1.10021 -0.98879 -0.95711 -0.91946 -0.86467 -0.85369 -0.82048 -0.81120 -0.73792 -0.73509 -0.72579 -0.70834 -0.68060 -0.65403 -0.63180 -0.62563 -0.62315 -0.61455 -0.59299 -0.58609 -0.58065 -0.56825 -0.54609 -0.54500 -0.54308 -0.53934 -0.53315 -0.53189 -0.52336 -0.51347 -0.50760 -0.50356 -0.50260 -0.50072 -0.49047 -0.47253 -0.46155 -0.44530 -0.43529 -0.39336 -0.38706 -0.35070 -0.34599 -0.33733 0.02829 0.03394 0.04623 0.10520 0.13317 0.14462 0.15702 0.16098 0.17384 0.18515 0.19873 0.20178 0.21362 0.22370 0.22586 0.23145 0.23467 0.24313 0.27230 0.29887 0.30749 0.32543 0.36043 0.36484 0.37972 0.39308 0.42170 0.46934 0.47327 0.48042 0.48098 0.50716 0.50960 0.52503 0.54793 0.55010 0.55690 0.56608 0.57104 0.57808 0.58453 0.59836 0.60322 0.62250 0.63281 0.64108 0.64854 0.65998 0.66987 0.68236 0.69110 0.69709 0.70198 0.71169 0.72193 0.72737 0.74022 0.74046 0.75349 0.75440 0.76513 0.79307 0.79786 0.80789 0.81787 0.82653 0.83637 0.85175 0.86364 0.87936 0.88380 0.88704 0.90516 0.91181 0.92162 0.94871 0.95418 0.99789 1.00797 1.01368 1.03767 1.03905 1.05630 1.11090 1.12906 1.13975 1.16686 1.18773 1.19770 1.21028 1.22605 1.23204 1.23550 1.23841 1.24172 1.26611 1.27637 1.28315 1.30961 1.31894 1.32383 1.33740 1.35543 1.36433 1.37012 1.39328 1.41988 1.43294 1.43945 1.49292 1.49789 1.50765 1.54674 1.55102 1.59880 1.61118 1.62279 1.64489 1.69517 1.70725 1.72961 1.74465 1.76453 1.78372 1.79263 1.80626 1.81452 1.82080 1.82759 1.83594 1.84035 1.85972 1.86887 1.88962 1.90415 1.91980 1.92911 1.93086 1.97027 1.98369 1.99829 2.01893 2.04217 2.04288 2.05501 2.06648 2.10368 2.11481 2.11874 2.13668 2.18661 2.20297 2.21726 2.22113 2.22351 2.24235 2.29581 2.30607 2.36614 2.36964 2.39142 2.39645 2.41897 2.42884 2.44872 2.46327 2.50526 2.50682 2.58316 2.59213 2.63154 2.65689 2.68893 2.71856 2.72773 2.72836 2.80812 2.80890 2.84720 2.86182 2.94799 2.95261 2.95433 2.96650 2.98667 3.00266 3.05201 3.05803 3.07730 3.08804 3.08810 3.09091 3.10352 3.10505 3.11305 3.11747 3.11920 3.12875 3.14147 3.14538 3.14716 3.16128 3.20306 3.23158 3.27581 3.29574 3.30151 3.31608 3.32990 3.37028 3.38505 3.59677 3.60331 3.64365 3.71037 3.77783 3.87369 Mulliken charges: 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 C C C H H H H N S Cl C C C C H C H C H H F F F F F H 0.373342 -0.434588 0.374880 0.061691 0.064626 0.061846 0.064394 -0.624744 1.645075 -0.109898 0.070727 -0.030806 -0.031008 -0.027431 0.032984 -0.027506 0.032842 -0.016881 0.039366 0.039353 -0.325693 -0.313540 -0.320009 -0.325856 -0.313693 0.040529 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 13 14 16 18 21 22 23 24 25 C C C N S Cl C C C C C C F F F F F 0.499658 -0.434588 0.501119 -0.624744 1.645075 -0.109898 0.070727 0.002178 0.001834 0.011935 0.011847 0.023648 -0.325693 -0.313540 -0.320009 -0.325856 -0.313693 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 144.080 11.792 130.839 -10.325 15.429 146.575 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1939 -2.4110 -2.9813 4.4175 -112.8908 -121.1572 -120.6123 15.4898 6.4907 -4.7502 5.3293 -2.9371 -2.3922 15.4898 6.4907 -4.7502 435.9034 -441.9557 -752.8422 179.7707 -171.3602 -259.8332 172.2222 -166.5534 -276.6774 43.8711 -3023.7226 -3665.5044 -5193.5622 1418.8381 1530.3104 1457.3798 -1650.6161 1588.9772 -1627.5361 -1219.7360 -1412.8541 -1544.1302 -627.2480 638.5656 571.1281 0 -1759.3637554 3.483E-9 3.236E-6 3.9622104,-2.1836768,-1.7785337,11.5162571,4.8256848,-3.5316933 C01 [X(C9H9Cl1F5N1S1)] 0.8631283 -0.9485753 -1.172933 0.|0.|0.|0.|0.|0. 0.000000464 0.000003123 -0.000001944 0.000002641 0.000001980 0.000000663 0.000001926 -0.000000531 0.000002185 0.000002446 0.000005623 -0.000004856 -0.000002416 0.000002832 -0.000005083 0.000004615 -0.000000406 0.000005695 0.000000649 -0.000003967 0.000004554 0.000000997 0.000000710 -0.000000191 -0.000002122 -0.000001255 -0.000001634 0.000007338 0.000005656 0.000001441 0.000000833 0.000000499 0.000000333 0.000001129 -0.000002279 0.000003581 -0.000000851 0.000002094 -0.000003020 -0.000000268 -0.000003561 0.000003338 0.000002476 -0.000003462 0.000006307 -0.000002321 0.000000815 -0.000003190 -0.000001066 0.000004219 -0.000005657 -0.000001917 -0.000001948 -0.000000022 -0.000000118 -0.000005703 0.000005979 -0.000003688 0.000001991 -0.000005876 0.000001043 0.000000770 -0.000003005 -0.000000880 -0.000001977 0.000005804 -0.000002725 -0.000001717 -0.000001190 -0.000001483 -0.000005469 0.000001417 -0.000003480 0.000004894 -0.000005637 -0.000003223 -0.000002933 0.000000006 284.61301599999985 AuxInfo=1/0/N:18,14,16,12,13,1,3,11,2,10,21,22,23,24,25,8,9/E:(2,3)(4,5)(6,7)(11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:26nCCCHHHHNSClC3C3C3C3HC3HC3HHFFFFFH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s2;s2;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s9;s9;s9;s9;s9;s18;/rC:-.4792,1.8719,2.7478;-.7014,.3769,2.3848;-2.2353,.6201,2.4565;.0431,2.0366,3.7007;-.0144,2.4699,1.9501;-2.7506,.0413,3.235;-2.7599,.517,1.4945;-1.9247,1.9932,2.8121;-2.8853,3.2499,3.2337;-.1504,-.711,3.7283;-.1263,-.1274,1.0877;-.8145,-1.0834,.3336;1.1294,.3084,.6523;-.2638,-1.5833,-.8446;-1.7878,-1.4497,.669;1.6806,-.1913,-.5258;1.6894,1.0407,1.2386;.984,-1.1362,-1.2786;-.813,-2.3263,-1.4263;2.66,.1601,-.8567;-2.5941,3.0852,4.8137;-4.1539,2.2834,3.3587;-3.8272,4.4859,3.6478;-3.3049,3.5825,1.7109;-1.6551,4.2668,3.1239;1.4145,-1.5258,-2.2034; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N 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 0 0 0 0 0 284.61301599999985 AuxInfo=1/0/N:18,14,16,12,13,1,3,11,2,10,21,22,23,24,25,8,9/E:(2,3)(4,5)(6,7)(11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:26nCCCHHHHNSClC3C3C3C3HC3HC3HHFFFFFH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s2;s2;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s9;s9;s9;s9;s9;s18;/rC:-.4792,1.8719,2.7478;-.7014,.3769,2.3848;-2.2353,.6201,2.4565;.0431,2.0366,3.7007;-.0144,2.4699,1.9501;-2.7506,.0413,3.235;-2.7599,.517,1.4945;-1.9247,1.9932,2.8121;-2.8853,3.2499,3.2337;-.1504,-.711,3.7283;-.1263,-.1274,1.0877;-.8145,-1.0834,.3336;1.1294,.3084,.6523;-.2638,-1.5833,-.8446;-1.7877,-1.4497,.669;1.6806,-.1913,-.5258;1.6894,1.0407,1.2386;.984,-1.1362,-1.2786;-.813,-2.3263,-1.4263;2.66,.1601,-.8567;-2.5941,3.0852,4.8137;-4.1539,2.2834,3.3587;-3.8272,4.4859,3.6478;-3.3049,3.5825,1.7109;-1.6551,4.2668,3.1239;1.4145,-1.5258,-2.2034; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 11 11 12 12 13 13 14 14 16 16 18 2 4 5 8 3 10 11 6 7 8 9 21 22 23 24 25 12 13 14 15 16 17 18 19 18 20 26 1.5544 1.0991 1.0999 1.452 1.5547 1.8144 1.5058 1.0984 1.1006 1.4521 1.637 1.615 1.5997 1.6083 1.6142 1.5999 1.3987 1.3986 1.3933 1.0926 1.3933 1.0926 1.3946 1.0919 1.3946 1.0919 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 4 4 5 1 1 1 3 3 10 2 2 2 6 6 7 1 1 3 8 8 8 8 21 21 21 22 22 23 23 24 2 2 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 4 5 8 5 8 8 3 10 11 10 11 11 6 7 8 7 8 8 3 9 9 21 22 24 25 22 23 25 23 24 24 25 25 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 26 26 114.4875 114.4536 87.0422 110.2707 114.9702 114.0416 88.844 111.1211 117.9469 111.0511 117.9665 108.7266 114.4024 114.5378 87.0294 110.2743 115.1575 113.8622 97.0698 131.2813 131.5664 93.8907 91.2429 93.8851 91.0905 90.2832 86.1043 89.6155 88.8393 89.546 86.1199 88.8273 90.2389 120.3607 120.446 119.1307 120.4433 120.1226 119.4328 120.4436 120.1283 119.4269 120.1172 119.7288 120.154 120.1155 119.7143 120.1702 119.7446 120.1291 120.1262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 8 21 22 8 21 22 9 9 9 9 9 9 23 24 25 23 24 25 21 8 8 21 8 8 -1 -1 -1 -2 -2 -2 179.995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.7759 182.3334 179.9177 179.9976 179.9428 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 D64 D65 D66 D67 D68 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 10 10 10 11 11 11 1 1 3 3 10 10 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 13 13 2 2 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 3 10 11 3 10 11 3 10 11 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 12 13 12 13 12 13 1 9 1 9 1 9 21 22 24 25 21 22 24 25 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 26 16 26 14 26 14 26 117.0486 4.8788 -121.6013 -114.2446 133.5856 7.1054 0.8837 -111.2861 122.2338 -0.9532 175.9673 -116.661 60.2595 114.5672 -68.5123 -117.2364 114.0525 -0.8837 -5.0005 -133.7116 111.3522 121.4306 -7.2805 -122.2167 -144.0139 38.8899 -39.1913 143.7125 88.3563 -88.7399 0.9531 -175.9539 116.591 -60.316 -114.6267 68.4664 -75.3637 -165.7321 104.6386 14.3251 100.5501 10.1817 -79.4475 -169.7611 -177.9054 1.6741 -0.7712 178.8083 177.8951 -1.7185 0.7634 -178.8502 0.2589 -179.7513 -179.3235 0.6663 -0.2433 179.7607 179.373 -0.623 0.2702 -179.8268 -179.7196 0.1835 -0.2779 179.819 179.7181 -0.185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00237 0.00005 0.00189 0.00321 0.01667 0.01803 0.01877 0.02198 0.02340 0.02445 0.02613 0.02783 0.02980 0.03038 0.03472 0.04571 0.04773 0.05290 0.05844 0.06161 0.06319 0.06500 0.06671 0.09314 0.10850 0.11069 0.11607 0.11781 0.12107 0.12330 0.12703 0.13189 0.16908 0.18225 0.18435 0.18953 0.19122 0.19350 0.19500 0.20069 0.21133 0.21907 0.22097 0.22874 0.24419 0.24631 0.27369 0.29818 0.30722 0.32744 0.32830 0.34050 0.34319 0.34386 0.35430 0.35618 0.36294 0.36471 0.36512 0.36574 0.36714 0.36938 0.39018 0.40754 0.43284 0.43317 0.43915 0.44741 0.45590 0.49311 0.49404 0.52865 D32 D11 D41 D42 D43 1 -0.24540 0.24306 0.24296 0.24228 0.24173 D44 D34 D13 D36 D15 Angle between quadratic step and forces= 81.47 degrees. 1 2 3 0.00516836 0.00002358 0.00000000 0.00002346 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D64 D65 D66 D67 D68 2.93740 2.07708 2.07857 2.74385 2.93792 3.42877 2.84549 2.07571 2.07984 2.74398 3.09349 3.05190 3.02301 3.03916 3.05038 3.02337 2.64314 2.64305 2.63289 2.06480 2.63305 2.06470 2.63548 2.06338 2.63537 2.06340 2.06353 1.99818 1.99759 1.51917 1.92459 2.00661 1.99040 1.55062 1.93943 2.05856 1.93821 2.05890 1.89764 1.99670 1.99906 1.51895 1.92465 2.00988 1.98727 1.69419 2.29129 2.29627 1.63870 1.59249 1.63860 1.58983 1.57574 1.50280 1.56409 1.55054 1.56287 1.50308 1.55033 1.57497 2.10069 2.10218 2.07922 2.10213 2.09653 2.08450 2.10214 2.09663 2.08439 2.09644 2.08966 2.09708 2.09641 2.08941 2.09737 2.08994 2.09665 2.09660 3.14151 3.27731 3.18232 3.14016 3.14155 3.14059 2.04288 0.08515 -2.12234 -1.99394 2.33151 0.12401 0.01542 -1.94231 2.13338 -0.01664 3.07121 -2.03612 1.05173 1.99958 -1.19576 -2.04616 1.99059 -0.01542 -0.08727 -2.33371 1.94346 2.11936 -0.12707 -2.13308 -2.51352 0.67876 -0.68402 2.50826 1.54211 -1.54880 0.01663 -3.07097 2.03490 -1.05271 -2.00061 1.19496 -1.31534 -2.89257 1.82629 0.25002 1.75493 0.17770 -1.38662 -2.96289 -3.10503 0.02922 -0.01346 3.12079 3.10485 -0.02999 0.01332 -3.12153 0.00452 -3.13725 -3.12979 0.01163 -0.00425 3.13742 3.13065 -0.01087 0.00472 -3.13857 -3.13670 0.00320 -0.00485 3.13843 3.13667 -0.00323 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00005 -0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00005 -0.00001 0.00012 -0.00011 0.00004 0.00011 -0.00009 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 0.00001 0.00004 -0.00002 0.00012 -0.00007 -0.00001 -0.00006 0.00010 -0.00001 -0.00001 -0.00000 0.00003 -0.00009 0.00005 -0.00001 -0.00004 0.00007 -0.00009 0.00018 -0.00008 0.00022 -0.00031 0.00030 -0.00016 -0.00026 -0.00026 0.00032 0.00024 0.00030 -0.00026 0.00023 -0.00032 -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 0.00000 -0.00000 0.00000 -0.00004 0.00052 -0.00047 0.00008 0.00001 -0.00004 0.00031 0.00033 0.00032 0.00022 0.00024 0.00022 0.00017 0.00019 0.00017 -0.00018 0.00009 -0.00014 0.00013 -0.00016 0.00011 -0.00015 -0.00007 -0.00017 -0.00023 -0.00015 -0.00024 -0.00025 -0.00017 -0.00027 -0.00017 -0.00016 -0.00013 -0.00012 -0.00015 -0.00014 0.00018 -0.00010 0.00023 -0.00005 0.00024 -0.00004 -0.01150 -0.01122 -0.01150 -0.01118 -0.01114 -0.01086 -0.01114 -0.01082 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00005 -0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00005 -0.00001 0.00012 -0.00011 0.00004 0.00011 -0.00009 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 0.00001 0.00004 -0.00002 0.00012 -0.00007 -0.00001 -0.00006 0.00010 -0.00001 -0.00001 -0.00000 0.00003 -0.00009 0.00005 -0.00001 -0.00004 0.00007 -0.00009 0.00018 -0.00008 0.00022 -0.00031 0.00030 -0.00016 -0.00026 -0.00026 0.00032 0.00024 0.00030 -0.00026 0.00023 -0.00032 -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 0.00000 -0.00000 0.00000 -0.00004 0.00052 -0.00047 0.00008 0.00001 -0.00004 0.00031 0.00033 0.00032 0.00022 0.00024 0.00022 0.00017 0.00019 0.00017 -0.00018 0.00009 -0.00014 0.00013 -0.00016 0.00011 -0.00015 -0.00007 -0.00017 -0.00023 -0.00015 -0.00024 -0.00025 -0.00017 -0.00027 -0.00017 -0.00016 -0.00013 -0.00012 -0.00015 -0.00014 0.00018 -0.00010 0.00023 -0.00005 0.00024 -0.00004 -0.01150 -0.01122 -0.01150 -0.01118 -0.01114 -0.01086 -0.01114 -0.01082 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.93738 2.07705 2.07859 2.74391 2.93787 3.42879 2.84548 2.07573 2.07982 2.74403 3.09349 3.05203 3.02290 3.03920 3.05049 3.02328 2.64314 2.64304 2.63288 2.06480 2.63305 2.06470 2.63548 2.06338 2.63536 2.06340 2.06353 1.99811 1.99760 1.51921 1.92456 2.00673 1.99034 1.55061 1.93936 2.05866 1.93820 2.05889 1.89763 1.99673 1.99897 1.51900 1.92464 2.00984 1.98734 1.69410 2.29147 2.29618 1.63893 1.59218 1.63890 1.58967 1.57547 1.50254 1.56441 1.55078 1.56317 1.50282 1.55056 1.57465 2.10068 2.10219 2.07922 2.10213 2.09653 2.08450 2.10213 2.09663 2.08440 2.09644 2.08966 2.09709 2.09641 2.08941 2.09736 2.08994 2.09664 2.09660 3.14147 3.27783 3.18185 3.14023 3.14156 3.14056 2.04319 0.08548 -2.12203 -1.99373 2.33175 0.12424 0.01559 -1.94212 2.13355 -0.01682 3.07130 -2.03626 1.05185 1.99942 -1.19566 -2.04631 1.99052 -0.01559 -0.08750 -2.33386 1.94322 2.11911 -0.12724 -2.13335 -2.51369 0.67860 -0.68415 2.50814 1.54195 -1.54895 0.01681 -3.07108 2.03513 -1.05276 -2.00037 1.19493 -1.32684 -2.90379 1.81479 0.23884 1.74379 0.16685 -1.39776 -2.97371 -3.10502 0.02923 -0.01346 3.12079 3.10484 -0.03000 0.01333 -3.12152 0.00452 -3.13726 -3.12978 0.01162 -0.00426 3.13742 3.13064 -0.01087 0.00471 -3.13858 -3.13670 0.00320 -0.00484 3.13844 3.13668 -0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.028470 0.005169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.351063e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 11 11 12 12 13 13 14 14 16 16 18 2 4 5 8 3 10 11 6 7 8 9 21 22 23 24 25 12 13 14 15 16 17 18 19 18 20 26 1.5544 1.0991 1.0999 1.452 1.5547 1.8144 1.5058 1.0984 1.1006 1.4521 1.637 1.615 1.5997 1.6083 1.6142 1.5999 1.3987 1.3986 1.3933 1.0926 1.3933 1.0926 1.3946 1.0919 1.3946 1.0919 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 4 4 5 1 1 1 3 3 10 2 2 2 6 6 7 1 1 3 8 8 8 8 21 21 21 22 22 23 23 24 2 2 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 4 5 8 5 8 8 3 10 11 10 11 11 6 7 8 7 8 8 3 9 9 21 22 24 25 22 23 25 23 24 24 25 25 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 26 26 114.4875 114.4536 87.0422 110.2707 114.9702 114.0416 88.844 111.1211 117.9469 111.0511 117.9665 108.7266 114.4024 114.5378 87.0294 110.2743 115.1575 113.8622 97.0698 131.2813 131.5664 93.8907 91.2429 93.8851 91.0905 90.2832 86.1043 89.6155 88.8393 89.546 86.1199 88.8273 90.2389 120.3607 120.446 119.1307 120.4433 120.1226 119.4328 120.4436 120.1283 119.4269 120.1172 119.7288 120.154 120.1155 119.7143 120.1702 119.7446 120.1291 120.1262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 8 21 22 8 21 9 9 9 9 9 23 24 25 23 24 21 8 8 21 8 -1 -1 -1 -2 -2 179.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.7759 182.3334 179.9177 179.9976 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 D64 D65 D66 D67 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 10 10 10 11 11 11 1 1 3 3 10 10 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 13 13 2 2 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 3 10 11 3 10 11 3 10 11 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 12 13 12 13 12 13 1 9 1 9 1 9 21 22 24 25 21 22 24 25 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 26 16 26 14 26 14 117.0486 4.8788 -121.6013 -114.2446 133.5856 7.1054 0.8837 -111.2861 122.2338 -0.9532 175.9673 -116.661 60.2595 114.5672 -68.5123 -117.2364 114.0525 -0.8837 -5.0005 -133.7116 111.3522 121.4306 -7.2805 -122.2167 -144.0139 38.8899 -39.1913 143.7125 88.3563 -88.7399 0.9531 -175.9539 116.591 -60.316 -114.6267 68.4664 -75.3637 -165.7321 104.6386 14.3251 100.5501 10.1817 -79.4475 -169.7611 -177.9054 1.6741 -0.7712 178.8083 177.8951 -1.7185 0.7634 -178.8502 0.2589 -179.7513 -179.3235 0.6663 -0.2433 179.7607 179.373 -0.623 0.2702 -179.8268 -179.7196 0.1835 -0.2779 179.819 179.7181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 26 26 26 1.00e+00 60 F 0.000000 1.554405 0.000000 2.176165 1.554681 0.000000 1.099144 2.245135 2.957304 0.000000 1.099930 2.245336 2.934391 1.804350 0.000000 2.957651 2.243790 1.098417 3.464516 3.877594 0.000000 2.933923 2.247125 1.100604 3.877295 3.399876 1.804347 0.000000 1.451984 2.071595 1.452052 2.159586 2.149281 2.161257 2.147742 0.000000 2.815033 3.707322 2.818243 3.204076 3.240094 3.211439 3.241764 1.637007 0.000000 2.782245 1.814426 2.781308 2.754514 3.646694 2.751364 3.647891 3.361571 4.838686 0.000000 2.622468 1.505767 2.622976 3.396943 2.738994 3.394980 2.741617 3.271771 4.860369 2.704399 0.000000 3.830738 2.520452 3.070410 4.669860 3.984895 3.664907 2.773762 4.103809 5.610390 3.479050 1.398687 0.000000 3.069698 2.521486 3.830556 3.668740 2.768509 4.668568 3.984855 4.102503 5.606573 3.484093 1.398642 2.411878 0.000000 4.988931 3.802951 4.431568 5.818704 4.929571 5.046400 4.014116 5.377832 6.845733 4.656705 2.423284 1.393264 2.785621 0.000000 4.131142 2.731366 2.771164 4.969652 4.488767 3.119981 2.344004 4.057718 5.465167 3.547652 2.164286 1.092647 3.405944 2.152030 0.000000 4.431443 3.803708 4.988652 5.050581 4.010627 5.816602 4.929636 5.376954 6.842739 4.660482 2.423322 2.785646 1.393348 2.412416 3.878195 0.000000 2.769709 2.733182 4.130789 3.124746 2.334913 4.969684 4.487328 4.055219 5.457940 3.556938 2.164263 3.405944 1.092595 3.878123 4.314743 2.151999 0.000000 5.234587 4.306970 5.234399 5.978734 4.942190 5.975395 4.943639 5.914984 7.387128 5.151340 2.801752 2.415818 2.415816 1.394637 3.401991 1.394576 3.401897 0.000000 5.929567 4.673817 5.077503 6.786378 5.919642 5.575663 4.517369 6.152958 7.556774 5.442309 3.409913 2.154580 3.877500 1.091891 2.471684 3.403997 4.969999 2.160351 0.000000 5.077100 4.674745 5.928986 5.580268 4.512841 6.784574 5.918697 6.151395 7.551731 5.447898 3.409851 3.877535 2.154510 3.404126 4.970081 1.091903 2.471408 2.160477 4.309123 0.000000 3.195758 4.100820 3.429528 3.048479 3.902990 3.432510 4.199968 2.376298 1.614998 4.643349 5.503925 6.373026 6.236337 7.696790 6.196241 7.584083 5.942176 8.230314 8.449546 8.265275 0.000000 3.747811 4.062393 2.694753 4.218185 4.376589 2.647967 2.922068 2.313540 1.599710 5.013067 5.214459 5.624800 6.256045 6.910249 5.173857 7.433354 6.339046 7.719811 7.436935 8.288987 2.278777 0.000000 4.341966 5.315093 4.347212 4.580608 4.635143 4.591767 4.639829 3.245262 1.608256 6.366577 6.444645 7.146906 7.140931 8.349539 6.947219 8.344569 6.935964 8.889622 9.013306 9.004881 2.200403 2.245291 0.000000 3.462059 4.184279 3.236679 4.190315 3.481763 3.894922 3.121056 2.375604 1.614193 5.696905 4.924925 5.465326 5.612747 6.516425 5.358152 6.640736 5.623798 7.042536 7.139056 7.340659 3.221759 2.263574 2.200174 0.000000 2.694415 4.072761 3.752444 2.861942 2.701600 4.366652 4.235157 2.310663 1.599899 5.235262 5.078602 6.092419 5.434267 7.204729 6.222729 6.657477 5.014781 7.452464 8.055043 7.164520 2.265661 3.198945 2.245182 2.277462 0.000000 6.296350 5.398921 6.296051 7.030619 5.937901 7.027045 5.939103 6.977705 8.417660 6.188518 3.893718 3.405912 3.405908 2.160155 4.302409 2.160068 4.302296 1.091974 2.491241 2.491403 9.304232 8.743764 9.892054 7.980500 8.447274 0.000000 0.7992761 0.2095560 0.1950340 1 -1759.36375536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1875682924. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.98D-14 1.23D-09 XBig12= 5.61D+01 3.00D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.98D-14 1.23D-09 XBig12= 5.13D+00 3.07D-01. 78 vectors produced by pass 2 Test12= 1.98D-14 1.23D-09 XBig12= 1.10D-01 6.10D-02. 78 vectors produced by pass 3 Test12= 1.98D-14 1.23D-09 XBig12= 1.72D-03 5.40D-03. 78 vectors produced by pass 4 Test12= 1.98D-14 1.23D-09 XBig12= 2.22D-05 9.14D-04. 78 vectors produced by pass 5 Test12= 1.98D-14 1.23D-09 XBig12= 1.44D-07 8.61D-05. 74 vectors produced by pass 6 Test12= 1.98D-14 1.23D-09 XBig12= 7.90D-10 4.35D-06. 27 vectors produced by pass 7 Test12= 1.98D-14 1.23D-09 XBig12= 3.65D-12 2.29D-07. 3 vectors produced by pass 8 Test12= 1.98D-14 1.23D-09 XBig12= 1.63D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 572 with 81 vectors. Isotropic polarizability for W= 0.000000 146.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3948.200S 2024-11-24T00:48:01.000 -24.84574 -24.84558 -14.48887 -10.39419 -10.36467 -10.36467 -10.32938 -10.31808 -10.31805 -10.31513 -10.31497 -10.31439 -9.58341 -8.41157 -7.33729 -7.32743 -7.32736 -6.36838 -6.36725 -6.36439 -1.44912 -1.34919 -1.32909 -1.30834 -1.28656 -1.10021 -0.98879 -0.95711 -0.91946 -0.86467 -0.85369 -0.82048 -0.81120 -0.73792 -0.73509 -0.72579 -0.70834 -0.68060 -0.65403 -0.63180 -0.62563 -0.62315 -0.61455 -0.59299 -0.58609 -0.58065 -0.56825 -0.54609 -0.54500 -0.54308 -0.53934 -0.53315 -0.53189 -0.52336 -0.51347 -0.50760 -0.50356 -0.50260 -0.50072 -0.49047 -0.47253 -0.46155 -0.44530 -0.43529 -0.39336 -0.38706 -0.35070 -0.34599 -0.33733 0.02829 0.03394 0.04623 0.10520 0.13317 0.14462 0.15702 0.16098 0.17384 0.18515 0.19873 0.20178 0.21362 0.22370 0.22586 0.23145 0.23467 0.24313 0.27230 0.29887 0.30749 0.32543 0.36043 0.36484 0.37972 0.39308 0.42170 0.46934 0.47327 0.48042 0.48098 0.50716 0.50960 0.52503 0.54793 0.55010 0.55690 0.56608 0.57104 0.57808 0.58453 0.59836 0.60322 0.62250 0.63281 0.64108 0.64854 0.65998 0.66987 0.68236 0.69110 0.69709 0.70198 0.71169 0.72193 0.72737 0.74022 0.74046 0.75349 0.75440 0.76513 0.79307 0.79786 0.80789 0.81787 0.82653 0.83637 0.85175 0.86364 0.87936 0.88380 0.88704 0.90516 0.91181 0.92162 0.94871 0.95418 0.99789 1.00797 1.01368 1.03767 1.03905 1.05630 1.11090 1.12906 1.13975 1.16686 1.18773 1.19770 1.21028 1.22605 1.23204 1.23550 1.23841 1.24172 1.26611 1.27637 1.28315 1.30961 1.31894 1.32383 1.33740 1.35543 1.36433 1.37012 1.39328 1.41988 1.43294 1.43945 1.49292 1.49789 1.50765 1.54674 1.55102 1.59880 1.61118 1.62279 1.64489 1.69517 1.70725 1.72961 1.74465 1.76453 1.78372 1.79263 1.80626 1.81452 1.82080 1.82759 1.83594 1.84035 1.85972 1.86887 1.88962 1.90415 1.91980 1.92911 1.93086 1.97027 1.98369 1.99829 2.01893 2.04217 2.04288 2.05501 2.06648 2.10368 2.11481 2.11874 2.13668 2.18661 2.20297 2.21726 2.22113 2.22351 2.24235 2.29581 2.30607 2.36614 2.36964 2.39142 2.39645 2.41897 2.42884 2.44872 2.46327 2.50526 2.50682 2.58316 2.59213 2.63154 2.65689 2.68893 2.71856 2.72773 2.72836 2.80812 2.80890 2.84720 2.86182 2.94799 2.95261 2.95433 2.96650 2.98667 3.00266 3.05201 3.05803 3.07730 3.08804 3.08810 3.09091 3.10352 3.10505 3.11305 3.11747 3.11920 3.12875 3.14147 3.14538 3.14716 3.16128 3.20306 3.23158 3.27581 3.29574 3.30151 3.31608 3.32990 3.37028 3.38505 3.59677 3.60331 3.64365 3.71037 3.77783 3.87369 Mulliken charges: 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 C C C H H H H N S Cl C C C C H C H C H H F F F F F H 0.373341 -0.434588 0.374880 0.061691 0.064626 0.061845 0.064394 -0.624744 1.645075 -0.109898 0.070727 -0.030806 -0.031008 -0.027431 0.032984 -0.027506 0.032842 -0.016881 0.039366 0.039353 -0.325693 -0.313540 -0.320010 -0.325856 -0.313693 0.040529 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 13 14 16 18 21 22 23 24 25 C C C N S Cl C C C C C C F F F F F 0.499658 -0.434588 0.501119 -0.624744 1.645075 -0.109898 0.070727 0.002178 0.001834 0.011936 0.011847 0.023648 -0.325693 -0.313540 -0.320010 -0.325856 -0.313693 0.00000 147.965 4.083 136.050 -19.747 25.949 156.051 144.080 11.792 130.839 -10.325 15.429 146.575 -139.2056 -0.8342 -0.0024 -0.0017 -0.0017 6.5482 7.5558 9.6723 27.8781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -139.2037 6.0182 27.7828 45.5041 103.0847 112.2872 199.3532 225.9539 267.7222 288.6727 312.1571 336.8622 354.4258 361.1903 419.8096 458.5531 470.7024 496.9894 503.8680 519.5991 541.1551 577.6772 589.5999 604.3878 634.5566 638.0974 651.0498 705.3332 724.9795 767.2472 805.7088 849.5916 872.5476 920.1260 925.9698 957.6133 966.1782 976.0823 1017.6569 1020.0762 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