Gaussian 16 GINC-KWY-DESKTOP KWY TitleCard Required ES64L-G16RevC.01 18-Feb-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 26 26 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 249.16001599999987 0 1 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,10,11,12,13,14,8,9/E:(2,3)(4,5)(6,7)(10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:26nCCCHHHHNSFFFFFC3C3C3C3HC3HC3HHHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s9;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s2;/rC:.9375,.7019,-5.7205;2.0486,1.001,-4.696;1.7049,2.4941,-4.8543;1.1371,.013,-6.5473;-.0256,.4887,-5.2416;2.5107,3.2209,-4.9965;.9806,2.8365,-4.1063;.979,2.1575,-6.1416;-.5386,3.0425,-6.6161;-1.1707,2.6521,-5.2165;-1.0901,1.6989,-7.2434;-1.8414,3.806,-7.0251;.147,3.4007,-7.9986;.0703,4.3571,-5.9787;1.9471,.3865,-3.3318;2.3356,1.1169,-2.205;1.4888,-.9263,-3.1868;2.2519,.5414,-.9393;2.7103,2.1387,-2.3074;1.4077,-1.499,-1.9199;1.1961,-1.5128,-4.0617;1.7868,-.7656,-.7957;2.5515,1.117,-.0617;1.0465,-2.5231,-1.8108;1.7196,-1.2148,.1969;3.0036,.8057,-5.1374; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/Properties/PhNSF5_Naddition_SF5H_anti_P.log chk=PhNSF5_Naddition_SF5H_anti_P.chk # opt freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=8,74=-58/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 26 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5407 1.0945 1.0965 1.5158 1.5403 1.4997 1.07 1.0944 1.096 1.5157 1.8197 1.5846 1.5821 1.5645 1.5842 1.5827 1.3979 1.398 1.3929 1.0932 1.3928 1.0932 1.3946 1.0914 1.3948 1.0914 1.0916 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 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 15 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 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 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 4 5 8 5 8 8 3 15 26 15 26 26 6 7 8 7 8 8 3 9 9 10 11 13 14 11 12 14 12 13 13 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 119.5307 112.3783 88.7746 111.5761 112.9297 109.396 87.6424 118.4611 109.5066 118.3923 109.4939 111.1581 119.5215 112.3438 88.7903 111.5771 112.9364 109.4251 89.4497 121.1064 120.8518 89.0013 88.9147 88.659 88.7471 90.1075 91.0851 90.1391 91.1755 89.8181 91.2546 91.1622 89.8399 120.0259 120.0818 119.8803 119.9895 120.5378 119.4722 119.9702 120.5728 119.4564 120.0523 119.7461 120.2015 120.0723 119.7384 120.1892 120.0316 119.9867 119.9817 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 A52 A53 A54 A55 A56 A57 8 10 11 8 10 11 9 9 9 9 9 9 12 13 14 12 13 14 10 8 8 10 8 8 -1 -1 -1 -2 -2 -2 180.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.6603 177.6618 179.9095 179.9699 179.7126 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 15 15 15 26 26 26 1 1 3 3 26 26 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 15 26 3 15 26 3 15 26 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 1 9 1 9 10 11 13 14 10 11 13 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 133.0574 -105.6764 23.1962 -93.2888 27.9774 156.85 17.224 138.4902 -92.6371 -17.498 -143.8805 -139.2505 94.3669 95.8422 -30.5403 -133.0736 93.3218 -17.2249 105.5989 -28.0056 -138.5524 -23.2001 -156.8046 92.6486 -141.9531 39.3096 -38.0774 143.1852 89.944 -88.7933 17.5018 144.0911 139.2533 -94.1575 -95.8111 30.7781 55.5813 -34.5452 -124.3886 145.7422 -54.7451 -144.8716 125.285 35.4159 -179.442 0.3011 -0.7021 179.041 179.3787 -0.3509 0.6395 -179.0901 0.3088 -179.6828 -179.4371 0.5713 -0.1838 179.8129 179.5488 -0.4545 0.1483 -179.8673 -179.8602 0.1242 -0.2109 179.8047 179.7925 -0.1919 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 26 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00431 0.00726 0.01144 0.01578 0.02120 0.02145 0.02151 0.02159 0.02164 0.02166 0.02172 0.02173 0.02536 0.03738 0.04052 0.04732 0.05004 0.05206 0.06042 0.06945 0.07597 0.07611 0.08681 0.09203 0.09743 0.10276 0.13043 0.14438 0.15710 0.15896 0.15997 0.15998 0.16000 0.16000 0.16008 0.17234 0.18307 0.21805 0.22000 0.22030 0.23327 0.24721 0.25485 0.26644 0.27344 0.29286 0.30777 0.32676 0.34063 0.34127 0.34272 0.34302 0.34446 0.34450 0.34624 0.34649 0.34653 0.35465 0.35715 0.40641 0.42146 0.42179 0.43440 0.46130 0.46244 0.46623 0.46889 0.52373 0.54350 0.55911 0.58729 -6.76200445e-08 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 2.91623 2.07421 2.08278 2.78232 2.91602 2.84240 2.08041 2.07423 2.08268 2.78261 3.16445 3.07453 3.02884 3.03814 3.02773 3.02875 2.64452 2.64461 2.63490 2.06613 2.63481 2.06617 2.63541 2.06410 2.63552 2.06407 2.06372 2.06438 1.95546 1.52751 1.91997 1.99295 1.97748 1.52179 2.07664 1.91871 2.07597 1.91885 1.91893 2.06464 1.95553 1.52749 1.92008 1.99297 1.97697 1.61539 2.14408 2.14387 1.64267 1.59749 1.62159 1.59686 1.57118 1.50261 1.57123 1.54443 1.56702 1.51631 1.54438 1.56728 2.10591 2.10571 2.07120 2.10698 2.09206 2.08414 2.10696 2.09200 2.08422 2.09721 2.08963 2.09634 2.09723 2.08970 2.09625 2.08678 2.09818 2.09822 3.14528 3.26426 3.19436 3.14125 3.14148 3.13697 2.32138 -1.83624 0.39787 -1.70051 0.42505 2.65916 0.29232 2.41788 -1.63120 -0.30672 -2.61828 -2.40159 1.57003 1.66504 -0.64652 -2.32143 1.69998 -0.29229 1.83560 -0.42618 -2.41845 -0.39804 -2.65982 1.63109 -2.48791 0.68321 -0.67233 2.49878 1.56127 -1.55080 0.30674 2.61844 2.40190 -1.56958 -1.66501 0.64669 1.03761 -0.53550 -2.10387 2.61072 -1.03358 -2.60668 2.10813 0.53954 -3.11442 0.02777 -0.00178 3.14041 3.11445 -0.02778 0.00181 -3.14042 0.00047 -3.13853 3.14147 0.00248 -0.00053 3.13868 -3.14149 -0.00228 0.00084 -3.13820 3.13982 0.00079 -0.00081 3.13823 -3.14001 -0.00097 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00004 0.00002 -0.00000 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0.00008 0.00015 0.00004 0.00000 -0.00004 -0.00000 -0.00009 -0.00001 0.00000 -0.00001 -0.00006 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00006 0.00015 -0.00000 -0.00004 0.00000 0.00000 -0.00012 -0.00019 -0.00019 -0.00028 -0.00035 -0.00035 -0.00012 -0.00018 -0.00018 0.00011 -0.00007 0.00021 0.00003 0.00015 -0.00003 0.00014 0.00028 0.00012 0.00019 0.00033 0.00017 0.00022 0.00036 0.00020 -0.00015 -0.00018 -0.00025 -0.00028 -0.00022 -0.00024 -0.00011 0.00006 -0.00022 -0.00004 -0.00016 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00021 -0.00022 -0.00022 -0.00022 -0.00006 -0.00006 -0.00004 -0.00003 0.00006 0.00007 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00003 -0.00002 -0.00003 -0.00010 -0.00008 0.00000 0.00002 -0.00002 -0.00020 0.00002 0.00008 0.00006 0.00008 0.00009 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00008 0.00006 -0.00009 -0.00003 0.00003 -0.00006 0.00009 -0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00007 0.00005 -0.00009 -0.00003 0.00002 -0.00003 0.00009 -0.00006 -0.00008 -0.00030 0.00004 0.00002 0.00011 0.00003 0.00026 0.00006 -0.00009 -0.00006 0.00003 -0.00007 -0.00004 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00005 -0.00028 0.00016 0.00004 -0.00003 -0.00009 -0.00001 -0.00002 -0.00004 0.00009 0.00008 0.00006 -0.00000 -0.00002 -0.00004 0.00000 0.00007 -0.00005 0.00002 0.00002 0.00009 0.00002 -0.00006 0.00000 0.00000 -0.00008 -0.00001 0.00007 -0.00001 0.00006 -0.00031 -0.00024 -0.00025 -0.00018 -0.00030 -0.00024 -0.00000 -0.00006 0.00004 -0.00002 -0.00001 -0.00006 -0.00002 -0.00005 0.00001 0.00004 -0.00001 -0.00004 0.00002 0.00005 0.00011 0.00009 0.00004 0.00002 -0.00011 -0.00008 -0.00004 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00000 0.00002 0.00002 0.00000 -0.00008 0.00004 -0.00003 0.00004 0.00002 0.00000 -0.00008 -0.00006 -0.00004 -0.00003 -0.00004 0.00009 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00006 -0.00003 -0.00006 0.00002 0.00006 0.00003 -0.00003 0.00011 -0.00008 0.00008 -0.00007 -0.00004 0.00006 -0.00004 -0.00006 -0.00000 0.00010 0.00011 0.00001 -0.00000 -0.00015 0.00008 0.00002 0.00007 0.00003 0.00016 0.00005 -0.00008 -0.00006 -0.00003 -0.00007 -0.00003 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00013 0.00015 0.00001 -0.00003 -0.00008 -0.00013 -0.00021 -0.00023 -0.00019 -0.00027 -0.00029 -0.00012 -0.00020 -0.00023 0.00011 0.00000 0.00016 0.00005 0.00017 0.00006 0.00015 0.00022 0.00012 0.00019 0.00026 0.00016 0.00029 0.00035 0.00025 -0.00046 -0.00042 -0.00050 -0.00046 -0.00052 -0.00048 -0.00012 0.00000 -0.00018 -0.00006 -0.00018 -0.00006 -0.00003 -0.00006 -0.00000 0.00002 -0.00023 -0.00026 -0.00020 -0.00017 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 2.91624 2.07423 2.08279 2.78224 2.91606 2.84237 2.08046 2.07425 2.08268 2.78253 3.16440 3.07449 3.02881 3.03810 3.02782 3.02873 2.64452 2.64460 2.63489 2.06614 2.63481 2.06618 2.63542 2.06410 2.63552 2.06406 2.06372 2.06435 1.95552 1.52748 1.91990 1.99296 1.97755 1.52182 2.07661 1.91882 2.07589 1.91893 1.91887 2.06460 1.95559 1.52745 1.92002 1.99297 1.97706 1.61550 2.14409 2.14387 1.64251 1.59757 1.62162 1.59693 1.57121 1.50278 1.57129 1.54435 1.56696 1.51628 1.54431 1.56725 2.10587 2.10575 2.07119 2.10699 2.09205 2.08415 2.10697 2.09201 2.08421 2.09721 2.08962 2.09635 2.09723 2.08969 2.09626 2.08678 2.09818 2.09822 3.14529 3.26413 3.19451 3.14126 3.14145 3.13688 2.32125 -1.83645 0.39763 -1.70070 0.42478 2.65886 0.29220 2.41768 -1.63142 -0.30660 -2.61827 -2.40144 1.57008 1.66522 -0.64645 -2.32127 1.70020 -0.29217 1.83580 -0.42592 -2.41829 -0.39776 -2.65947 1.63135 -2.48837 0.68278 -0.67283 2.49833 1.56075 -1.55128 0.30662 2.61845 2.40172 -1.56964 -1.66519 0.64664 1.03758 -0.53556 -2.10387 2.61075 -1.03380 -2.60694 2.10793 0.53936 -3.11438 0.02780 -0.00177 3.14040 3.11440 -0.02779 0.00179 -3.14040 0.00047 -3.13853 3.14149 0.00249 -0.00051 3.13869 -3.14151 -0.00231 0.00084 -3.13818 3.13983 0.00081 -0.00082 3.13820 -3.14001 -0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.001385 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.374313e-08 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 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 26 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5432 1.0976 1.1022 1.4723 1.5431 1.5041 1.1009 1.0976 1.1021 1.4725 1.6746 1.627 1.6028 1.6077 1.6022 1.6027 1.3994 1.3995 1.3943 1.0933 1.3943 1.0934 1.3946 1.0923 1.3947 1.0923 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 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 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 4 5 8 5 8 8 3 15 26 15 26 26 6 7 8 7 8 8 3 9 9 10 11 13 14 11 12 14 12 13 13 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 118.2804 112.0398 87.5201 110.0059 114.1876 113.3013 87.1921 118.9827 109.934 118.9443 109.9419 109.9469 118.2954 112.0436 87.5187 110.0123 114.1891 113.2718 92.5548 122.8466 122.8349 94.118 91.5297 92.9105 91.4934 90.0222 86.0934 90.0251 88.4894 89.7835 86.8781 88.4866 89.7983 120.6596 120.6482 118.6711 120.7211 119.8662 119.4127 120.72 119.8629 119.4171 120.1615 119.7268 120.1115 120.1623 119.7312 120.1064 119.564 120.2168 120.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 8 10 9 9 9 9 9 12 13 14 12 13 10 8 8 10 8 -1 -1 -1 -2 -2 180.2113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.0285 183.0231 179.9804 179.9934 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 15 15 15 26 26 26 1 1 3 3 26 26 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 3 15 26 3 15 26 3 15 26 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 1 9 1 9 10 11 13 14 10 11 13 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 133.0055 -105.2089 22.7961 -97.4321 24.3535 152.3584 16.7488 138.5344 -93.4607 -17.5736 -150.0163 -137.6012 89.956 95.4 -37.0428 -133.0079 97.4018 -16.747 105.1723 -24.4181 -138.5668 -22.8062 -152.3965 93.4547 -142.5467 39.145 -38.5219 143.1698 89.4542 -88.8541 17.5748 150.0258 137.6189 -89.9302 -95.3982 37.0527 59.4507 -30.6816 -120.5426 149.5835 -59.2196 -149.352 120.7871 30.9131 -178.4431 1.5909 -0.1019 179.9322 178.4448 -1.5914 0.1034 -179.9328 0.0271 -179.8243 179.9932 0.1419 -0.0302 179.8332 -179.9941 -0.1307 0.0479 -179.8056 179.8987 0.0452 -0.0464 179.8071 -179.9092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.16001599999987 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,10,11,12,13,14,8,9/E:(2,3)(4,5)(6,7)(10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:26nCCCHHHHNSFFFFFC3C3C3C3HC3HC3HHHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s9;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s2;/rC:.9375,.7019,-5.7205;2.0486,1.001,-4.696;1.7049,2.4941,-4.8543;1.1371,.013,-6.5473;-.0256,.4887,-5.2416;2.5107,3.2209,-4.9965;.9806,2.8365,-4.1063;.979,2.1575,-6.1416;-.5386,3.0425,-6.6161;-1.1707,2.6521,-5.2164;-1.0901,1.6989,-7.2434;-1.8414,3.806,-7.0251;.147,3.4006,-7.9987;.0703,4.3571,-5.9787;1.9471,.3865,-3.3318;2.3356,1.1169,-2.205;1.4888,-.9263,-3.1868;2.2519,.5414,-.9393;2.7103,2.1387,-2.3074;1.4077,-1.499,-1.9199;1.1961,-1.5128,-4.0617;1.7868,-.7656,-.7957;2.5515,1.117,-.0618;1.0465,-2.5231,-1.8108;1.7196,-1.2148,.1969;3.0036,.8057,-5.1374; 0.000000 1.540675 0.000000 2.133323 1.540336 0.000000 1.094522 2.287790 3.056848 0.000000 1.096517 2.205083 2.676924 1.811909 0.000000 3.056821 2.287294 1.094420 3.818630 3.735939 0.000000 2.676577 2.203995 1.096046 3.735656 2.795245 1.811446 0.000000 1.515826 2.138113 1.515741 2.188260 2.145705 2.188189 2.145650 0.000000 2.908464 3.814215 2.904776 3.462784 2.945222 3.457273 2.941032 1.819707 0.000000 2.915789 3.655326 2.902626 3.749959 2.447888 3.731581 2.427945 2.392046 1.584635 0.000000 2.724745 4.102192 3.761935 2.878811 2.570015 4.508959 3.927314 2.388596 1.582124 2.241338 0.000000 4.365727 5.331535 4.359986 4.846372 4.181232 4.837144 4.174127 3.384178 1.564473 2.247787 2.247722 0.000000 3.619090 4.503560 3.624336 3.816185 4.013793 3.825202 4.020441 2.384558 1.584209 3.168184 2.235379 2.250739 0.000000 3.765470 4.101534 2.721558 4.509159 3.939127 2.865509 2.578183 2.385452 1.582719 2.242374 3.164175 2.247894 2.236226 0.000000 2.612461 1.499685 2.611234 3.336901 2.747584 3.335033 2.745200 3.459614 4.900972 4.290169 5.123250 6.299694 5.839952 5.127757 0.000000 3.806066 2.510211 3.051780 4.637933 3.897548 3.499990 2.899623 4.291928 5.605971 4.870351 6.120466 6.921870 6.600928 5.465486 1.397884 0.000000 3.061813 2.511057 3.811316 3.506896 2.918502 4.638758 3.906677 4.301232 5.623311 4.898713 5.477055 6.943883 6.608823 6.141731 1.398047 2.419886 0.000000 4.961225 3.790201 4.409044 5.742049 4.868209 4.869059 4.112600 5.594348 6.802111 5.870594 7.228472 8.028089 7.901951 6.686934 2.416778 1.392918 2.790659 0.000000 4.105667 2.727216 2.761097 4.996974 4.337831 2.905508 2.591209 4.207013 5.471423 4.877328 6.245028 6.764163 6.368115 5.036762 2.168404 1.093163 3.414647 2.152569 0.000000 4.417051 3.790497 4.964289 4.875658 4.127854 5.741056 4.874359 5.601548 6.816753 5.894700 6.693696 8.047581 7.908718 7.249614 2.416558 2.790255 1.392770 2.416079 3.883346 0.000000 2.779165 2.729174 4.116123 2.917110 2.625038 5.000989 4.354880 4.224287 5.503202 4.927665 5.066065 6.804295 6.382985 6.276799 2.168961 3.414901 1.093210 3.883801 4.324842 2.152305 0.000000 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0.2208641 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 9 9 9 9 9 6 6 6 6 1 6 1 6 1 1 1 1 -0.008523957 0.028610859 -0.008182343 -0.021584433 0.009139847 0.000074586 -0.020809800 -0.001241521 -0.022719462 0.000190891 -0.003010585 -0.000112544 -0.000715122 -0.007627526 0.002911662 0.002055960 0.001247313 0.001916269 0.003060297 0.001693541 0.007432430 -0.001353520 -0.001104159 0.004182512 0.098533138 -0.054268758 0.024329233 -0.030404585 0.005455337 0.016372109 -0.015810817 -0.007001743 -0.009950535 -0.010816934 0.006137978 -0.002891689 -0.009661589 0.010117315 -0.012438985 -0.004597439 0.019034597 0.002372133 0.001337071 0.001746950 -0.004846875 -0.000678241 -0.003030895 0.002238571 0.000683282 0.000236265 0.003666847 0.000175385 -0.000731498 0.000438862 -0.000769304 -0.000077605 -0.000913265 0.000370121 -0.000117467 0.000795444 -0.000224833 0.001168492 -0.000387976 -0.000259736 -0.000671056 0.001594938 0.000142109 0.000007717 0.000760524 -0.000181964 -0.000610010 0.000477407 -0.000089771 -0.000168161 0.000427140 0.019933791 -0.004935228 -0.007546993 0.098533138 0.015584932 7 -1299.91822857 PT7631.100S 2025-02-18T13:49:16.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H N S F F F F F C C C C H C H C H H H H 0.195988 -0.181077 0.195423 0.061470 0.048409 0.061339 0.048678 -0.562264 1.579333 -0.308518 -0.306270 -0.271053 -0.304536 -0.306524 -0.001464 -0.042806 -0.042276 -0.025940 0.026413 -0.026022 0.026201 -0.027687 0.032333 0.032352 0.032573 0.065924 -0.00000 -24.84636 -14.48873 -10.35172 -10.35170 -10.32816 -10.31939 -10.30980 -10.30977 -10.30941 -10.30933 -10.30741 -8.40556 -6.36214 -6.36136 -6.35780 -1.44695 -1.34512 -1.33028 -1.30684 -1.28678 -1.08817 -0.96467 -0.93399 -0.86668 -0.84571 -0.81147 -0.80321 -0.73466 -0.73142 -0.72464 -0.70060 -0.67564 -0.65861 -0.62485 -0.62128 -0.61595 -0.61241 -0.59237 -0.58748 -0.57526 -0.55660 -0.54293 -0.54034 -0.53908 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1.57708 1.58040 1.59294 1.60638 1.63988 1.67353 1.71623 1.74617 1.75611 1.77069 1.78184 1.80543 1.80852 1.81616 1.83082 1.83111 1.83467 1.85720 1.86350 1.88071 1.88412 1.91215 1.92800 1.94284 1.94451 1.96719 1.99046 2.00361 2.02824 2.04018 2.04838 2.06079 2.06377 2.07925 2.09367 2.11470 2.13667 2.17589 2.18085 2.18944 2.19864 2.22931 2.24250 2.24406 2.31361 2.36143 2.37756 2.38280 2.38551 2.41000 2.42473 2.42861 2.44538 2.46157 2.54472 2.54694 2.58960 2.60362 2.66453 2.67563 2.69080 2.71034 2.71640 2.74009 2.80694 2.81432 2.81726 2.87886 2.88223 2.95316 2.95595 2.95969 2.96719 3.01672 3.05662 3.06453 3.07606 3.08784 3.08898 3.09222 3.10863 3.11147 3.11367 3.11618 3.11780 3.13123 3.14557 3.15071 3.15173 3.16041 3.18877 3.20659 3.20698 3.28102 3.28638 3.30585 3.32043 3.32706 3.34937 3.38582 3.59076 3.60880 3.63672 3.71524 3.77119 3.87399 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 F F F F F C C C C H C H C H H H H 0.197612 -0.192708 0.197512 0.069421 0.061430 0.069457 0.061491 -0.552981 1.616705 -0.331085 -0.314983 -0.317738 -0.316056 -0.314972 -0.003315 -0.045099 -0.044945 -0.025435 0.025977 -0.025411 0.025951 -0.026500 0.034342 0.034361 0.034807 0.082161 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6100 -2.3635 2.5785 4.3643 -97.3166 -102.4319 -122.7237 7.6786 -12.0975 19.7311 10.1741 5.0588 -15.2329 7.6786 -12.0975 19.7311 -223.1914 -487.2073 1610.3722 -52.5373 -138.6666 455.1527 -1.3490 -308.9865 518.7404 -32.1760 -1393.2690 -3270.5690 -17916.4037 105.1008 378.7819 109.1596 3217.2092 14.2411 4180.2325 -742.1856 -2849.3480 -3676.2342 968.5837 42.6647 166.9194 0 -1299.9182286 9.585E-9 1.519E-5 7.5642229,3.7610861,-11.325309,5.7088874,-8.9942169,14.6695811 C01 [X(C9H10F5N1S1)] 1.0268449 -0.9298722 1.0144661 -0.000011604 0.000020337 -0.000001384 0.000004729 0.000002310 -0.000017938 -0.000027358 0.000006477 -0.000007609 -0.000006355 -0.000004597 -0.000002296 -0.000005383 -0.000006471 -0.000003629 0.000005442 0.000002541 0.000002676 0.000008599 0.000008938 0.000006639 -0.000000414 -0.000016396 0.000033994 -0.000042642 -0.000007760 0.000074695 0.000044166 -0.000016990 0.000002041 -0.000009792 0.000011581 -0.000012738 0.000020535 0.000002293 -0.000009016 0.000024797 0.000009984 -0.000040955 0.000002391 0.000015132 -0.000004357 -0.000008919 -0.000003964 -0.000020670 0.000006387 -0.000004437 0.000007729 -0.000007048 0.000004813 0.000002345 0.000003258 0.000002513 -0.000006735 0.000002961 -0.000001296 -0.000001938 -0.000001203 -0.000001859 0.000000593 -0.000004731 -0.000001721 -0.000001877 -0.000001294 -0.000008777 -0.000001685 0.000002356 -0.000004696 -0.000002646 -0.000004188 0.000000249 -0.000003513 -0.000001920 -0.000002770 -0.000001863 0.000007231 -0.000005434 0.000010138 249.16001599999987 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,10,11,12,13,14,8,9/E:(2,3)(4,5)(6,7)(10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:26nCCCHHHHNSFFFFFC3C3C3C3HC3HC3HHHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s9;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s2;/rC:.8591,.7344,-5.7067;1.9831,1.0295,-4.6914;1.6243,2.5226,-4.843;1.0741,.0478,-6.5356;-.0809,.4435,-5.2102;2.4403,3.2412,-4.9932;.9578,2.8717,-4.0376;.906,2.159,-6.0759;-.4335,2.9989,-6.6276;-1.3054,2.7257,-5.2814;-1.0437,1.6742,-7.2924;-1.7165,3.8069,-7.1622;.2689,3.3667,-8.0199;.1126,4.3674,-5.9971;1.9167,.3997,-3.3271;2.3286,1.1087,-2.193;1.4749,-.9189,-3.1708;2.2979,.515,-.9318;2.6785,2.1397,-2.2928;1.4432,-1.5149,-1.9107;1.1497,-1.4912,-4.0439;1.8544,-.7992,-.7865;2.6205,1.0843,-.0572;1.0929,-2.5442,-1.807;1.827,-1.264,.2013;2.9643,.8308,-5.1494; 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 0 249.16001599999987 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,10,11,12,13,14,8,9/E:(2,3)(4,5)(6,7)(10,11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:26nCCCHHHHNSFFFFFC3C3C3C3HC3HC3HHHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s9;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s2;/rC:.8591,.7344,-5.7068;1.9831,1.0295,-4.6914;1.6243,2.5226,-4.843;1.0741,.0478,-6.5356;-.0809,.4435,-5.2102;2.4403,3.2412,-4.9932;.9578,2.8717,-4.0376;.906,2.159,-6.0759;-.4335,2.9989,-6.6276;-1.3054,2.7257,-5.2814;-1.0437,1.6742,-7.2924;-1.7165,3.8069,-7.1622;.2689,3.3667,-8.0199;.1126,4.3674,-5.9971;1.9167,.3997,-3.3271;2.3286,1.1087,-2.193;1.4749,-.9189,-3.1708;2.2979,.515,-.9318;2.6785,2.1397,-2.2928;1.4432,-1.5149,-1.9107;1.1497,-1.4912,-4.0439;1.8544,-.7992,-.7865;2.6205,1.0843,-.0572;1.0929,-2.5442,-1.807;1.827,-1.264,.2013;2.9643,.8308,-5.1494; 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 15 15 16 16 17 17 18 18 20 20 22 2 4 5 8 3 15 26 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 22 23 22 24 25 1.5432 1.0976 1.1022 1.4723 1.5431 1.5041 1.1009 1.0976 1.1021 1.4725 1.6746 1.627 1.6028 1.6077 1.6022 1.6027 1.3994 1.3995 1.3943 1.0933 1.3943 1.0934 1.3946 1.0923 1.3947 1.0923 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 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 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 4 5 8 5 8 8 3 15 26 15 26 26 6 7 8 7 8 8 3 9 9 10 11 13 14 11 12 14 12 13 13 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 118.2804 112.0398 87.5201 110.0059 114.1876 113.3013 87.1921 118.9827 109.934 118.9443 109.9419 109.9469 118.2954 112.0436 87.5187 110.0123 114.1891 113.2718 92.5548 122.8466 122.8349 94.118 91.5297 92.9105 91.4934 90.0222 86.0934 90.0251 88.4894 89.7835 86.8781 88.4866 89.7983 120.6596 120.6482 118.6711 120.7211 119.8662 119.4127 120.72 119.8629 119.4171 120.1615 119.7268 120.1115 120.1623 119.7312 120.1064 119.564 120.2168 120.2191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 11 8 10 11 9 9 9 9 9 9 12 13 14 12 13 14 10 8 8 10 8 8 -1 -1 -1 -2 -2 -2 180.2113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.0285 183.0231 179.9804 179.9934 179.7349 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 15 15 15 26 26 26 1 1 3 3 26 26 2 2 6 6 7 7 1 1 1 1 3 3 3 3 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 15 26 3 15 26 3 15 26 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 1 9 1 9 10 11 13 14 10 11 13 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 133.0055 -105.2089 22.7961 -97.4321 24.3535 152.3584 16.7488 138.5344 -93.4607 -17.5736 -150.0163 -137.6012 89.956 95.4 -37.0428 -133.0079 97.4018 -16.747 105.1723 -24.4181 -138.5668 -22.8062 -152.3965 93.4547 -142.5467 39.145 -38.5219 143.1698 89.4542 -88.8541 17.5748 150.0258 137.6189 -89.9302 -95.3982 37.0527 59.4507 -30.6816 -120.5426 149.5835 -59.2196 -149.352 120.7871 30.9131 -178.4431 1.5909 -0.1019 179.9322 178.4448 -1.5914 0.1034 -179.9328 0.0271 -179.8243 179.9932 0.1419 -0.0302 179.8332 -179.9941 -0.1307 0.0479 -179.8056 179.8987 0.0452 -0.0464 179.8071 -179.9092 -0.0557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00359 0.00438 0.00961 0.01678 0.01819 0.01875 0.02026 0.02190 0.02468 0.02579 0.02738 0.02977 0.03024 0.03078 0.03806 0.04509 0.04624 0.04956 0.05155 0.06049 0.06249 0.06957 0.08463 0.09805 0.10955 0.11516 0.11938 0.12209 0.12334 0.12662 0.12909 0.13034 0.17561 0.18065 0.18226 0.18892 0.19251 0.19687 0.19913 0.20920 0.21905 0.22699 0.23947 0.24668 0.27422 0.29408 0.29739 0.30167 0.31884 0.33027 0.33937 0.34029 0.34303 0.35025 0.35160 0.35490 0.36047 0.36274 0.36407 0.36411 0.36612 0.38006 0.39839 0.43004 0.43009 0.43315 0.43462 0.45214 0.49121 0.49248 0.52683 Angle between quadratic step and forces= 81.07 degrees. 1 2 3 0.00160327 0.00000126 0.00000000 0.00000077 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 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 2.91623 2.07421 2.08278 2.78232 2.91602 2.84240 2.08041 2.07423 2.08268 2.78261 3.16445 3.07453 3.02884 3.03814 3.02773 3.02875 2.64452 2.64461 2.63490 2.06613 2.63481 2.06617 2.63541 2.06410 2.63552 2.06407 2.06372 2.06438 1.95546 1.52751 1.91997 1.99295 1.97748 1.52179 2.07664 1.91871 2.07597 1.91885 1.91893 2.06464 1.95553 1.52749 1.92008 1.99297 1.97697 1.61539 2.14408 2.14387 1.64267 1.59749 1.62159 1.59686 1.57118 1.50261 1.57123 1.54443 1.56702 1.51631 1.54438 1.56728 2.10591 2.10571 2.07120 2.10698 2.09206 2.08414 2.10696 2.09200 2.08422 2.09721 2.08963 2.09634 2.09723 2.08970 2.09625 2.08678 2.09818 2.09822 3.14528 3.26426 3.19436 3.14125 3.14148 3.13697 2.32138 -1.83624 0.39787 -1.70051 0.42505 2.65916 0.29232 2.41788 -1.63120 -0.30672 -2.61828 -2.40159 1.57003 1.66504 -0.64652 -2.32143 1.69998 -0.29229 1.83560 -0.42618 -2.41845 -0.39804 -2.65982 1.63109 -2.48791 0.68321 -0.67233 2.49878 1.56127 -1.55080 0.30674 2.61844 2.40190 -1.56958 -1.66501 0.64669 1.03761 -0.53550 -2.10387 2.61072 -1.03358 -2.60668 2.10813 0.53954 -3.11442 0.02777 -0.00178 3.14041 3.11445 -0.02778 0.00181 -3.14042 0.00047 -3.13853 3.14147 0.00248 -0.00053 3.13868 -3.14149 -0.00228 0.00084 -3.13820 3.13982 0.00079 -0.00081 3.13823 -3.14001 -0.00097 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00004 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00008 0.00008 -0.00003 0.00000 0.00002 0.00001 -0.00009 -0.00008 -0.00009 0.00001 -0.00006 0.00018 0.00002 0.00005 -0.00005 -0.00005 0.00001 0.00004 -0.00000 0.00004 -0.00000 -0.00004 -0.00000 -0.00000 -0.00002 0.00011 -0.00002 -0.00010 0.00002 0.00005 0.00004 0.00007 0.00018 -0.00021 0.00007 -0.00009 -0.00004 0.00004 -0.00005 -0.00007 -0.00002 0.00017 0.00013 0.00001 -0.00000 -0.00015 0.00006 -0.00000 0.00004 0.00003 0.00015 0.00005 -0.00005 -0.00006 0.00000 -0.00004 -0.00003 -0.00025 0.00026 -0.00001 0.00001 -0.00005 0.00004 -0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00015 0.00010 -0.00001 -0.00002 -0.00009 -0.00016 -0.00037 -0.00027 -0.00022 -0.00043 -0.00033 -0.00016 -0.00037 -0.00027 0.00015 0.00003 0.00018 0.00006 0.00027 0.00015 0.00022 0.00033 0.00016 0.00018 0.00029 0.00012 0.00043 0.00054 0.00037 -0.00259 -0.00253 -0.00264 -0.00258 -0.00282 -0.00275 -0.00016 -0.00003 -0.00024 -0.00011 -0.00021 -0.00008 0.00008 0.00005 0.00011 0.00014 -0.00013 -0.00016 -0.00011 -0.00008 0.00006 0.00010 0.00000 0.00004 -0.00011 -0.00004 -0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00005 0.00003 -0.00002 -0.00004 -0.00002 -0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00008 0.00008 -0.00003 0.00000 0.00002 0.00001 -0.00009 -0.00008 -0.00009 0.00001 -0.00006 0.00018 0.00002 0.00005 -0.00005 -0.00005 0.00001 0.00004 -0.00000 0.00004 -0.00000 -0.00004 -0.00000 -0.00000 -0.00002 0.00011 -0.00002 -0.00010 0.00002 0.00005 0.00004 0.00007 0.00018 -0.00021 0.00007 -0.00009 -0.00004 0.00004 -0.00005 -0.00007 -0.00002 0.00017 0.00013 0.00001 -0.00000 -0.00015 0.00006 -0.00000 0.00004 0.00003 0.00015 0.00005 -0.00005 -0.00006 0.00000 -0.00004 -0.00003 -0.00025 0.00026 -0.00001 0.00001 -0.00005 0.00004 -0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00015 0.00010 -0.00001 -0.00002 -0.00009 -0.00016 -0.00037 -0.00027 -0.00022 -0.00043 -0.00033 -0.00016 -0.00037 -0.00027 0.00015 0.00003 0.00018 0.00006 0.00027 0.00015 0.00022 0.00033 0.00016 0.00018 0.00029 0.00012 0.00043 0.00054 0.00037 -0.00259 -0.00253 -0.00264 -0.00258 -0.00282 -0.00275 -0.00016 -0.00003 -0.00024 -0.00011 -0.00021 -0.00008 0.00008 0.00005 0.00011 0.00014 -0.00013 -0.00016 -0.00011 -0.00008 0.00006 0.00010 0.00000 0.00004 -0.00011 -0.00004 -0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00005 0.00003 -0.00002 -0.00004 -0.00002 -0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00000 -0.00002 2.91620 2.07423 2.08279 2.78224 2.91611 2.84238 2.08042 2.07425 2.08269 2.78252 3.16437 3.07444 3.02885 3.03808 3.02791 3.02877 2.64457 2.64456 2.63485 2.06614 2.63485 2.06617 2.63545 2.06410 2.63549 2.06406 2.06372 2.06436 1.95558 1.52750 1.91986 1.99297 1.97753 1.52183 2.07671 1.91889 2.07576 1.91892 1.91884 2.06460 1.95557 1.52744 1.92000 1.99296 1.97714 1.61551 2.14409 2.14387 1.64252 1.59755 1.62159 1.59690 1.57122 1.50276 1.57129 1.54438 1.56696 1.51631 1.54434 1.56725 2.10566 2.10597 2.07119 2.10700 2.09201 2.08418 2.10696 2.09205 2.08418 2.09721 2.08963 2.09634 2.09724 2.08968 2.09627 2.08678 2.09818 2.09823 3.14528 3.26411 3.19445 3.14124 3.14145 3.13688 2.32122 -1.83661 0.39760 -1.70073 0.42462 2.65883 0.29216 2.41751 -1.63147 -0.30656 -2.61825 -2.40141 1.57009 1.66532 -0.64636 -2.32121 1.70031 -0.29213 1.83578 -0.42588 -2.41833 -0.39762 -2.65928 1.63146 -2.49050 0.68068 -0.67498 2.49621 1.55846 -1.55355 0.30658 2.61841 2.40166 -1.56969 -1.66522 0.64662 1.03770 -0.53544 -2.10376 2.61086 -1.03371 -2.60685 2.10803 0.53946 -3.11436 0.02787 -0.00178 3.14045 3.11434 -0.02781 0.00176 -3.14039 0.00050 -3.13850 3.14147 0.00246 -0.00048 3.13872 -3.14151 -0.00232 0.00082 -3.13820 3.13981 0.00079 -0.00083 3.13819 -3.14001 -0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.006598 0.001603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.192566e-08 def2SVP (5D, 7F) 26 26 26 1.00e+00 60 F 0.000000 1.543200 0.000000 2.128215 1.543094 0.000000 1.097625 2.278442 3.048405 0.000000 1.102160 2.207424 2.713921 1.802026 0.000000 3.048509 2.278526 1.097636 3.800509 3.772381 0.000000 2.713601 2.207335 1.102106 3.772024 2.889653 1.802060 0.000000 1.472340 2.086295 1.472492 2.167224 2.160175 2.167385 2.159912 0.000000 2.765225 3.669803 2.765204 3.315165 2.943403 3.314963 2.942838 1.674556 0.000000 2.971678 3.746917 2.969226 3.795547 2.590963 3.791938 2.586582 2.417119 1.626972 0.000000 2.649182 4.042603 3.719915 2.775475 2.603349 4.458741 4.004218 2.348696 1.602791 2.284293 0.000000 4.265208 5.244613 4.264863 4.723459 4.218812 4.722679 4.217801 3.282266 1.607715 2.208024 2.240051 0.000000 3.553534 4.413584 3.555624 3.723769 4.069636 3.727192 4.071673 2.375640 1.602205 3.223106 2.261990 2.207090 0.000000 3.720219 4.042912 2.649587 4.458005 4.006758 2.773838 2.605994 2.347941 1.602746 2.284321 3.204413 2.239963 2.262250 0.000000 2.625515 1.504136 2.624905 3.335940 2.745585 3.335274 2.744967 3.416473 4.813794 4.428465 5.109994 6.286263 5.791414 5.111374 0.000000 3.826975 2.523397 3.085049 4.642995 3.918074 3.521507 2.896497 4.266548 5.555887 5.035746 6.139701 6.952417 6.579779 5.477306 1.399417 0.000000 3.089308 2.523298 3.829213 3.523782 2.904408 4.643269 3.922695 4.270436 5.562452 5.046584 5.482273 6.960591 6.582893 6.147295 1.399466 2.407513 0.000000 4.991865 3.807715 4.447675 5.754918 4.895765 4.893616 4.122615 5.576904 6.787721 6.065504 7.277894 8.109903 7.905100 6.728603 2.428200 1.394330 2.783317 0.000000 4.115826 2.733022 2.785912 4.995183 4.359171 2.926099 2.557482 4.177761 5.404940 5.014593 6.250385 6.768044 6.333352 5.026724 2.162784 1.093348 3.402194 2.153348 0.000000 4.450904 3.807605 4.993250 4.895701 4.128497 5.754680 4.899111 5.579832 6.793048 6.074460 6.731843 8.116863 7.907643 7.284954 2.428188 2.783294 1.394283 2.410246 3.876599 0.000000 2.793417 2.732788 4.120056 2.929686 2.572455 4.996291 4.367120 4.184786 5.416938 5.034002 5.038247 6.782996 6.339058 6.262123 2.162813 3.402187 1.093372 3.876647 4.311280 2.153373 0.000000 5.248922 4.313802 5.248067 5.863293 4.985797 5.862087 4.984843 6.134121 7.333375 6.527876 7.539435 8.638101 8.496468 7.541730 2.809939 2.417248 2.417267 1.394601 3.403696 1.394659 3.403773 0.000000 5.928102 4.678171 5.095574 6.740607 5.853311 5.389683 4.669341 6.349718 7.494206 6.737873 8.131566 8.758033 8.610695 7.235367 3.414124 2.155833 3.875571 1.092275 2.472895 3.402547 4.968913 2.160184 0.000000 5.100243 4.678063 5.930658 5.392483 4.678213 6.740833 5.858827 6.354411 7.502955 6.752425 7.242230 8.769697 8.614981 8.141782 3.414138 3.875532 2.155824 3.402487 4.968850 1.092257 2.472997 2.160167 4.308307 0.000000 6.311552 5.405864 6.310664 6.904616 5.986620 6.903320 5.985627 7.208890 8.361609 7.469263 8.545738 9.617272 9.563429 8.548231 3.902008 3.407946 3.407969 2.161137 4.304755 2.161213 4.304851 1.092073 2.492191 2.492192 0.000000 2.179889 1.100908 2.179896 2.471362 3.070332 2.471676 3.070418 2.618978 4.293118 4.673148 4.622570 5.900723 4.683541 4.621507 2.145751 3.036717 3.032307 4.281639 3.155217 4.278474 3.147546 4.787869 5.110139 5.105418 5.857653 0.000000 1.3231976 0.2275439 0.2208641 1 -1299.91822857 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=1572155138. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.73D-14 1.23D-09 XBig12= 5.92D+01 3.07D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.73D-14 1.23D-09 XBig12= 5.19D+00 2.59D-01. 78 vectors produced by pass 2 Test12= 1.73D-14 1.23D-09 XBig12= 1.08D-01 5.82D-02. 78 vectors produced by pass 3 Test12= 1.73D-14 1.23D-09 XBig12= 1.58D-03 5.68D-03. 78 vectors produced by pass 4 Test12= 1.73D-14 1.23D-09 XBig12= 1.85D-05 5.01D-04. 78 vectors produced by pass 5 Test12= 1.73D-14 1.23D-09 XBig12= 1.10D-07 4.32D-05. 73 vectors produced by pass 6 Test12= 1.73D-14 1.23D-09 XBig12= 5.88D-10 3.73D-06. 22 vectors produced by pass 7 Test12= 1.73D-14 1.23D-09 XBig12= 2.73D-12 1.82D-07. 3 vectors produced by pass 8 Test12= 1.73D-14 1.23D-09 XBig12= 1.15D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.75D-15 Solved reduced A of dimension 566 with 81 vectors. Isotropic polarizability for W= 0.000000 135.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3667.100S 2025-02-18T13:50:30.000 -24.84636 -14.48873 -10.35172 -10.35170 -10.32816 -10.31939 -10.30980 -10.30977 -10.30941 -10.30933 -10.30741 -8.40556 -6.36214 -6.36136 -6.35780 -1.44695 -1.34512 -1.33028 -1.30684 -1.28678 -1.08817 -0.96467 -0.93399 -0.86668 -0.84571 -0.81147 -0.80321 -0.73466 -0.73142 -0.72464 -0.70060 -0.67564 -0.65861 -0.62485 -0.62128 -0.61595 -0.61241 -0.59237 -0.58748 -0.57526 -0.55660 -0.54293 -0.54034 -0.53908 -0.53575 -0.52749 -0.52624 -0.51226 -0.50644 -0.50597 -0.50033 -0.49347 -0.48468 -0.47938 -0.44684 -0.44577 -0.42931 -0.41984 -0.35738 -0.34009 -0.33064 0.03215 0.05179 0.05198 0.13449 0.14672 0.14776 0.16114 0.17441 0.17879 0.19397 0.19936 0.20827 0.22632 0.22684 0.22994 0.23521 0.25109 0.25219 0.27411 0.29181 0.33604 0.34012 0.36563 0.38039 0.39568 0.39580 0.42918 0.47746 0.47928 0.48823 0.49315 0.51279 0.52405 0.52746 0.54902 0.55061 0.55518 0.57242 0.57436 0.57615 0.58734 0.60962 0.62643 0.62827 0.64923 0.67652 0.68332 0.68603 0.69604 0.70213 0.71507 0.71647 0.72510 0.73298 0.73442 0.74670 0.75372 0.75614 0.76614 0.77220 0.79658 0.80321 0.81298 0.81998 0.82522 0.83355 0.84208 0.88644 0.89520 0.90610 0.91936 0.93499 0.96995 0.99710 1.00549 1.02244 1.03538 1.06676 1.09967 1.13949 1.14895 1.16310 1.19096 1.19539 1.22808 1.23713 1.24173 1.24833 1.25659 1.27367 1.28486 1.31243 1.32163 1.34453 1.34926 1.35268 1.36411 1.36442 1.36580 1.39605 1.41342 1.45542 1.49300 1.50727 1.53240 1.55594 1.57708 1.58040 1.59294 1.60638 1.63988 1.67354 1.71623 1.74617 1.75611 1.77069 1.78184 1.80543 1.80852 1.81616 1.83082 1.83111 1.83467 1.85720 1.86350 1.88071 1.88412 1.91215 1.92800 1.94284 1.94451 1.96719 1.99046 2.00361 2.02824 2.04018 2.04838 2.06079 2.06377 2.07925 2.09367 2.11470 2.13667 2.17589 2.18085 2.18944 2.19864 2.22931 2.24250 2.24406 2.31361 2.36143 2.37756 2.38280 2.38551 2.41000 2.42473 2.42861 2.44538 2.46157 2.54472 2.54694 2.58960 2.60362 2.66453 2.67563 2.69080 2.71034 2.71640 2.74009 2.80694 2.81432 2.81726 2.87886 2.88223 2.95316 2.95595 2.95969 2.96719 3.01672 3.05662 3.06453 3.07606 3.08784 3.08898 3.09222 3.10863 3.11147 3.11367 3.11618 3.11780 3.13123 3.14557 3.15071 3.15173 3.16041 3.18877 3.20659 3.20698 3.28102 3.28638 3.30585 3.32043 3.32706 3.34937 3.38582 3.59076 3.60880 3.63672 3.71524 3.77119 3.87399 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 F F F F F C C C C H C H C H H H H 0.197611 -0.192709 0.197513 0.069421 0.061430 0.069457 0.061490 -0.552981 1.616705 -0.331085 -0.314983 -0.317738 -0.316055 -0.314972 -0.003315 -0.045099 -0.044945 -0.025435 0.025977 -0.025411 0.025951 -0.026500 0.034342 0.034362 0.034807 0.082161 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 13 14 15 16 17 18 20 22 C C C N S F F F F F C C C C C C 0.328463 -0.110548 0.328461 -0.552981 1.616705 -0.331085 -0.314983 -0.317738 -0.316055 -0.314972 -0.003315 -0.019122 -0.018994 0.008907 0.008950 0.008307 0.00000 99.272 10.762 147.386 17.133 -15.336 161.254 101.249 14.137 141.096 8.906 -4.251 146.031 -8.1457 -0.0022 -0.0021 -0.0018 4.7152 8.5242 28.8686 39.1356 49.6743 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 28.7999 39.1236 49.5988 137.5303 144.8918 193.7986 207.9101 253.5817 330.4932 344.3945 372.9271 414.6323 419.5643 436.6969 470.7578 488.3662 494.2866 513.2556 578.0378 578.5675 595.3848 602.8342 634.1482 635.0363 689.8123 725.8585 729.0260 784.3388 854.4935 875.4842 911.7403 919.4596 926.2778 951.0447 954.0007 991.0034 1017.0207 1020.3803 1040.9471 1046.7313 1062.9593 1110.2640 1116.3111 1155.4184 1160.8536 1173.9831 1186.6512 1200.1504 1213.1209 1246.1368 1266.2028 1306.3325 1324.7278 1339.0763 1367.9920 1409.4129 1485.7667 1491.7034 1508.0446 1550.4742 1672.0344 1700.3649 3071.4534 3075.8927 3099.4628 3163.6716 3165.8793 3195.5946 3197.2483 3209.1219 3217.7829 3228.2275 4.5998 6.9703 6.0373 6.1303 2.7462 7.4714 4.3359 4.2570 8.4300 14.3863 11.0793 3.2202 2.8726 5.3317 18.8027 4.6802 5.5983 7.0761 7.5588 11.3583 3.8840 10.7676 6.3929 17.9987 15.0487 1.9255 3.4606 1.8287 7.0243 1.2496 1.1889 9.3404 7.7628 1.4576 23.6991 2.6071 1.3779 5.4923 1.3321 3.3915 2.0040 1.9634 1.4971 1.1479 5.5648 1.0957 4.8553 1.1104 1.2483 1.5541 1.2994 1.3905 1.5493 1.6107 3.6592 2.1778 1.1026 2.3829 1.1363 2.6899 6.3273 6.3254 1.0607 1.0638 1.0865 1.1084 1.1108 1.0884 1.0903 1.0916 1.0965 1.1010 0.0022 0.0063 0.0088 0.0683 0.0340 0.1653 0.1104 0.1613 0.5425 1.0053 0.9078 0.3262 0.2979 0.5991 2.4551 0.6577 0.8059 1.0983 1.4880 2.2401 0.8112 2.3055 1.5147 4.2765 4.2190 0.5977 1.0837 0.6628 3.0218 0.5643 0.5823 4.6525 3.9242 0.7768 12.7081 1.5086 0.8397 3.3692 0.8504 2.1893 1.3341 1.4260 1.0992 0.9029 4.4183 0.8898 4.0282 0.9424 1.0823 1.4218 1.2274 1.3980 1.6019 1.7017 4.0346 2.5488 1.4341 3.1241 1.5225 3.8099 10.4223 10.7752 5.8954 5.9299 6.1494 6.5361 6.5597 6.5484 6.5667 6.6233 6.6890 6.7606 0.0493 0.4611 0.1965 0.0551 0.8041 0.2161 5.2166 5.1302 3.7443 2.3988 1.0498 5.5824 0.0418 0.3329 0.0031 26.6461 3.6222 4.0590 16.4516 10.7215 18.8089 80.2972 0.0378 12.5794 11.3655 25.0703 20.2129 50.2103 266.1512 0.0644 1.1275 355.0022 385.0301 20.3539 421.7895 47.2397 0.0092 2.0947 0.0328 2.9277 14.6953 24.3609 3.9858 0.1996 132.7963 0.9163 96.6526 0.1069 7.5274 6.7621 5.8128 3.6847 8.9825 0.2125 0.0847 12.0576 0.1938 7.2985 11.7343 16.9540 2.4642 9.3677 32.4314 10.1065 6.5417 16.0179 20.7144 8.2410 3.7602 4.4142 23.4011 12.7344 0.04 0.01 -0.02 0.01 0.01 -0.00 -0.01 0.01 0.02 0.07 0.03 -0.03 0.03 -0.02 -0.05 -0.03 0.03 0.04 -0.03 -0.02 0.02 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.04 -0.12 -0.05 0.08 -0.01 -0.09 -0.02 -0.04 -0.01 0.03 0.09 0.04 -0.09 -0.02 0.09 0.00 0.01 -0.00 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