Gaussian 16 GINC-EXP-2-51 KEVINKWY Title Card Required ES64L-G16RevC.01 22-Jul-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 (5D, 7F) def2TZVPP UwB97XD def2TZVPP FTS # opt=(ts,modredundant,noeigen,recalc=20,maxstep=8,gdiis) freq uwb97xd nosymm def2tzvpp 303.1842159999999 0 2 AuxInfo=1/0/N:12,23,19,21,17,18,2,5,16,9,8,1,10,11;28,29,30,31,32,27/E:(3,4)(5,6)(7,8);(1,2,3,4,5)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1;6.5/rA:32nCCHHCHHCC3O1OCHHHC3C3C3C3HC3HC3HHHS5FFFFF/rB:s1;s2;s2;s1;s5;s5;s1s2s5;s1;s9;s9;s11;s12;s12;s12;s8;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;;s27;s27;s27;s27;s27;/rC:-.0628,.81,-.311;1.3281,.7991,.1927;1.5408,1.3403,1.1209;1.8921,-.1276,.0619;-.2427,2.2466,-.5964;-.1951,2.9511,.2409;-.9739,2.4996,-1.3685;1.0909,1.6605,-1.0366;-.7289,-.2485,-1.1014;-1.7108,-.063,-1.7727;-.0837,-1.4112,-1.0098;-.5814,-2.4674,-1.8184;.0515,-3.3363,-1.6094;-.5202,-2.198,-2.8825;-1.6286,-2.6881,-1.5687;1.5146,1.3384,-2.4129;2.6344,.5249,-2.6284;.8223,1.8495,-3.5177;3.0352,.206,-3.922;3.2121,.1612,-1.7769;1.2253,1.5279,-4.8103;-.0324,2.5109,-3.3691;2.3293,.7022,-5.0173;3.9125,-.4258,-4.0755;.6751,1.9315,-5.6626;2.6472,.4557,-6.0324;2.6698,3.6762,-.4999;3.8182,2.6209,.0296;3.6062,4.8875,-.0992;3.3378,3.6636,-1.9908;2.0139,3.7199,1.0244;1.5242,4.7349,-1.0167; g16 Output=TV-P01-269-BCBMethyl_def2TZVPP_3.log nprocshared=32 mem=62GB # opt=(ts,modredundant,noeigen,recalc=20,maxstep=8,gdiis) freq uwb97xd 1/5=1,8=8,10=4,11=1,18=120,19=11,26=3,38=1,71=20/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=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=8,10=4,11=1,18=20,19=11,26=3,71=20/3(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=44,7=202,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=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=8,11=1,18=20,19=11,26=3,71=20/3(-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 Add virtual bond connecting atoms F31 and H3 Dist= 4.59D+00. Add virtual bond connecting atoms F31 and H6 Dist= 4.66D+00. The following ModRedundant input section has been read: B 8 27 B 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 5 5 5 6 8 8 9 9 11 12 12 12 16 16 17 17 18 18 19 19 21 21 23 27 27 27 27 27 2 5 8 9 3 4 8 31 6 7 8 31 16 27 10 11 12 13 14 15 17 18 19 20 21 22 23 24 23 25 26 28 29 30 31 32 1.4793 1.4757 1.6066 1.4794 1.0953 1.0927 1.5197 2.4281 1.0953 1.0931 1.5218 2.4666 1.4757 2.6161 1.2038 1.3329 1.4202 1.0951 1.0994 1.099 1.4008 1.4003 1.3913 1.0913 1.3917 1.0909 1.3943 1.0919 1.3941 1.0918 1.0919 1.647 1.5827 1.6338 1.6601 1.6433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 5 8 1 1 3 3 4 2 1 1 6 6 7 5 1 1 2 2 2 5 5 16 1 1 10 9 11 11 11 13 13 14 8 8 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 8 8 8 8 28 28 28 29 29 29 30 31 3 3 6 1 1 1 1 2 2 2 2 2 3 5 5 5 5 5 6 8 8 8 8 8 8 8 8 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 31 31 31 5 9 9 9 3 4 4 8 8 31 6 7 7 8 8 31 16 27 5 16 27 16 27 27 10 11 11 12 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 30 31 32 29 30 31 30 31 32 32 32 6 27 27 100.8133 126.867 122.5671 117.4378 117.8761 116.7916 114.8503 115.8317 117.6722 119.2365 118.2293 116.3278 114.8494 115.5122 118.1016 118.8331 120.7897 138.4777 96.9555 125.8711 100.1738 127.2611 99.9515 100.7315 123.7039 111.6841 124.5795 116.1066 106.1983 110.447 110.7256 110.3011 110.3676 108.7913 119.9805 120.9451 119.0691 120.4227 119.7846 119.7715 120.351 120.0823 119.5643 120.1972 119.6562 120.143 120.2695 119.5898 120.1397 119.6741 120.171 120.1503 89.6024 93.0755 88.2909 90.6401 89.7974 90.1924 89.8378 89.7155 88.9184 89.9419 90.1746 89.789 62.1408 95.029 93.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 8 28 30 8 28 30 27 27 27 27 27 27 29 32 31 29 32 31 28 8 8 28 8 8 -1 -1 -1 -2 -2 -2 179.3998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2425 181.3664 182.7891 179.6194 180.0209 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 5 5 9 9 2 2 9 9 9 9 2 2 5 5 8 8 1 4 8 3 3 3 4 4 4 2 2 1 7 8 6 6 6 7 7 7 5 5 1 1 2 2 5 5 27 27 1 1 1 1 2 2 2 2 5 5 5 5 16 16 16 16 1 10 9 9 9 8 8 18 18 8 8 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 8 8 28 28 29 29 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 27 27 27 27 27 27 2 2 2 2 5 5 5 5 8 8 9 9 9 9 9 9 3 3 3 8 8 8 8 8 8 31 31 6 6 6 8 8 8 8 8 8 31 31 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 11 11 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 3 4 3 4 6 7 6 7 16 27 10 11 10 11 10 11 31 31 31 5 16 27 5 16 27 6 27 31 31 31 2 16 27 2 16 27 3 27 17 18 17 18 17 18 17 18 28 30 31 32 28 30 31 32 28 30 31 32 28 30 31 32 12 12 13 14 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 3 6 3 6 3 6 3 6 63.9599 -152.941 -150.1227 -7.0235 -63.5679 153.5098 148.571 5.6487 -3.3979 177.0696 -159.8942 18.1145 -20.6725 157.3362 -89.7445 88.2641 -85.0977 131.1066 -11.3432 -69.1543 143.6092 32.3107 149.4877 2.2512 -109.0473 61.4337 -29.4131 82.9093 -133.6386 9.1297 69.5666 -143.869 -32.0913 -148.9246 -2.3602 109.4175 -60.3546 33.701 -96.1934 84.6452 -27.5416 153.297 -165.0906 15.748 83.4912 -95.6702 91.8595 -177.9692 2.0098 -87.7599 42.055 132.2263 -47.7946 -137.5644 141.0529 -128.7758 51.2033 -38.5665 -87.7318 2.4395 -177.5814 92.6488 -175.1252 2.8627 -179.3371 61.0659 -59.5074 179.4501 -2.2272 -1.3728 176.9499 -179.4148 1.1471 1.4163 -178.0218 0.433 179.746 -177.8899 1.4232 -0.5219 179.8625 178.9191 -0.6965 0.4791 179.7008 -178.8306 0.3911 -0.4348 -179.6567 179.1787 -0.0432 30.0432 -32.2443 -59.5638 -121.8514 -149.3642 148.3482 120.6899 58.4024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 32 1.00e+00 60 F Berny optimization. saddle point Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01319 0.00062 0.00171 0.00285 0.00384 0.00419 0.00459 0.00844 0.01269 0.01412 0.01458 0.01648 0.01718 0.01743 0.01938 0.01975 0.02088 0.02300 0.02336 0.02456 0.02598 0.02627 0.02641 0.02825 0.02888 0.03556 0.03912 0.04200 0.04954 0.05048 0.05357 0.06517 0.07805 0.08285 0.08344 0.08450 0.08869 0.08881 0.09806 0.10906 0.11614 0.11673 0.12230 0.12578 0.12707 0.12832 0.13109 0.13171 0.13643 0.14161 0.15852 0.18859 0.18894 0.18987 0.19062 0.19177 0.19265 0.19558 0.21146 0.22388 0.22708 0.23125 0.23870 0.24767 0.25530 0.27780 0.28381 0.29966 0.31895 0.32354 0.32443 0.32723 0.32993 0.33582 0.34193 0.34262 0.34319 0.34467 0.34557 0.34825 0.35282 0.37298 0.38961 0.41204 0.42369 0.46340 0.46437 0.48750 0.50547 0.88019 R14 R3 D35 D24 D41 1 -0.69882 0.29339 -0.17790 0.17759 -0.16281 D44 D42 D31 D20 D43 1 2 0.00017970 0.00000002 0.00000053 0.00000053 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.78546 2.77972 3.12883 2.78461 2.04976 2.04371 2.87750 4.64800 2.04939 2.04469 2.88044 4.69034 2.78640 4.76068 2.27294 2.52035 2.69614 2.05100 2.05776 2.05730 2.63265 2.63133 2.61451 2.04311 2.61495 2.04238 2.62051 2.04408 2.61972 2.04381 2.04401 3.08892 2.95024 3.06042 3.11063 3.08417 1.75422 2.20752 2.13383 2.06160 2.04553 2.04748 1.99739 1.99877 2.06400 2.05360 2.05101 2.03587 2.00061 1.99695 2.06696 2.04879 2.04572 2.45107 1.67554 2.16964 1.79596 2.18159 1.79520 1.78639 2.15597 1.95078 2.17639 2.01678 1.84568 1.92361 1.92828 1.92961 1.92994 1.90633 2.09911 2.10666 2.07715 2.10224 2.09363 2.08706 2.10151 2.09588 2.08572 2.09780 2.08828 2.09704 2.09880 2.08723 2.09714 2.08859 2.09737 2.09715 1.57861 1.63059 1.55311 1.58486 1.55904 1.57319 1.56790 1.55694 1.54255 1.56043 1.57304 1.56812 1.07104 1.64564 1.62848 3.13765 3.16347 3.18370 3.18752 3.13564 3.14142 1.14592 -2.65731 -2.61833 -0.13838 -1.14358 2.66280 2.58579 0.10899 -0.05167 3.09410 -2.76192 0.36940 -0.36548 2.76584 -1.55367 1.57766 -1.51129 2.27337 -0.19040 -1.25225 2.58144 0.57498 2.59448 0.14499 -1.86148 1.09335 -0.50237 1.48977 -2.30353 0.16711 1.25768 -2.58289 -0.57021 -2.58190 -0.13929 1.87340 -1.08142 0.54321 -1.62135 1.54521 -0.49352 2.67304 -2.74883 0.41773 1.51752 -1.59910 1.58564 -3.12389 0.01787 -1.55000 0.71595 2.28961 -0.85182 -2.41969 2.44976 -2.25976 0.88200 -0.68587 -1.55216 0.02150 -3.11992 1.59539 -3.08047 0.05071 -3.14080 1.05645 -1.05198 -3.14035 -0.02319 -0.02330 3.09385 3.14087 0.01155 0.02393 -3.10538 0.00758 3.13772 -3.10967 0.02047 -0.00886 3.13963 3.12052 -0.01416 0.00781 3.13651 -3.12227 0.00643 -0.00717 -3.13587 3.12748 -0.00122 0.52661 -0.54692 -1.05206 -2.12559 -2.61117 2.59849 2.11152 1.03799 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00006 0.00004 0.00004 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00004 0.00003 0.00003 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00007 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00000 -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 0.00004 0.00004 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00003 0.00000 0.00003 -0.00000 0.00000 0.00004 0.00072 -0.00001 0.00000 0.00003 0.00048 -0.00000 -0.00003 -0.00001 -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 0.00005 0.00003 0.00005 0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00007 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00007 -0.00007 0.00010 -0.00001 -0.00002 0.00003 -0.00006 0.00014 -0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00005 0.00009 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00011 -0.00019 0.00004 0.00001 0.00002 0.00004 -0.00007 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00013 -0.00005 -0.00004 -0.00004 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00006 0.00006 0.00009 -0.00003 0.00010 0.00012 0.00004 -0.00011 0.00014 0.00012 0.00012 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00008 -0.00033 0.00014 0.00015 0.00007 0.00008 0.00021 0.00022 0.00007 0.00009 -0.00032 -0.00032 -0.00031 -0.00032 -0.00024 -0.00025 -0.00024 -0.00025 -0.00021 -0.00022 -0.00021 -0.00022 -0.00023 -0.00023 -0.00022 -0.00023 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00005 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00009 0.00020 0.00006 0.00018 0.00007 0.00019 0.00008 0.00020 2.78542 2.77969 3.12883 2.78464 2.04976 2.04372 2.87754 4.64871 2.04939 2.04470 2.88047 4.69082 2.78640 4.76065 2.27293 2.52033 2.69615 2.05100 2.05776 2.05730 2.63266 2.63133 2.61451 2.04312 2.61496 2.04238 2.62051 2.04408 2.61972 2.04381 2.04402 3.08897 2.95026 3.06047 3.11066 3.08420 1.75426 2.20749 2.13381 2.06158 2.04556 2.04748 1.99738 1.99876 2.06401 2.05353 2.05103 2.03585 2.00060 1.99698 2.06695 2.04873 2.04565 2.45117 1.67553 2.16963 1.79599 2.18153 1.79534 1.78636 2.15596 1.95077 2.17640 2.01678 1.84568 1.92360 1.92827 1.92961 1.92994 1.90634 2.09912 2.10665 2.07715 2.10224 2.09363 2.08706 2.10151 2.09588 2.08573 2.09781 2.08828 2.09704 2.09880 2.08723 2.09714 2.08859 2.09737 2.09715 1.57864 1.63054 1.55320 1.58485 1.55903 1.57318 1.56790 1.55691 1.54253 1.56042 1.57304 1.56813 1.07093 1.64544 1.62852 3.13766 3.16349 3.18374 3.18745 3.13565 3.14142 1.14590 -2.65731 -2.61836 -0.13839 -1.14361 2.66279 2.58577 0.10898 -0.05164 3.09423 -2.76198 0.36936 -0.36553 2.76582 -1.55372 1.57763 -1.51129 2.27336 -0.19040 -1.25231 2.58150 0.57506 2.59445 0.14508 -1.86136 1.09339 -0.50248 1.48991 -2.30341 0.16723 1.25773 -2.58295 -0.57020 -2.58185 -0.13934 1.87340 -1.08150 0.54288 -1.62121 1.54536 -0.49345 2.67312 -2.74862 0.41795 1.51760 -1.59902 1.58532 -3.12421 0.01756 -1.55033 0.71570 2.28936 -0.85206 -2.41994 2.44955 -2.25998 0.88179 -0.68610 -1.55238 0.02127 -3.12014 1.59516 -3.08048 0.05071 -3.14080 1.05645 -1.05198 -3.14035 -0.02322 -0.02332 3.09381 3.14088 0.01158 0.02396 -3.10534 0.00758 3.13771 -3.10965 0.02049 -0.00887 3.13963 3.12050 -0.01419 0.00782 3.13651 -3.12226 0.00644 -0.00718 -3.13587 3.12746 -0.00123 0.52670 -0.54672 -1.05199 -2.12541 -2.61110 2.59867 2.11160 1.03818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000764 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.312195e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 5 5 5 6 8 8 9 9 11 12 12 12 16 16 17 17 18 18 19 19 21 21 23 27 27 27 27 27 2 5 8 9 3 4 8 31 6 7 8 31 16 27 10 11 12 13 14 15 17 18 19 20 21 22 23 24 23 25 26 28 29 30 31 32 1.474 1.471 1.6557 1.4736 1.0847 1.0815 1.5227 2.4596 1.0845 1.082 1.5243 2.482 1.4745 2.5192 1.2028 1.3337 1.4267 1.0853 1.0889 1.0887 1.3931 1.3924 1.3835 1.0812 1.3838 1.0808 1.3867 1.0817 1.3863 1.0815 1.0816 1.6346 1.5612 1.6195 1.6461 1.6321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 5 8 1 1 3 3 4 2 1 1 6 6 7 5 1 1 2 2 2 5 5 16 1 1 10 9 11 11 11 13 13 14 8 8 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 8 8 8 8 28 28 28 29 29 29 30 31 3 3 6 1 1 1 1 2 2 2 2 2 3 5 5 5 5 5 6 8 8 8 8 8 8 8 8 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 31 31 31 5 9 9 9 3 4 4 8 8 31 6 7 7 8 8 31 16 27 5 16 27 16 27 27 10 11 11 12 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 30 31 32 29 30 31 30 31 32 32 32 6 27 27 100.5091 126.4816 122.2594 118.1211 117.2002 117.3121 114.4419 114.5211 118.2585 117.6624 117.514 116.6467 114.6267 114.4168 118.4283 117.3872 117.2114 140.4359 96.0014 124.3114 102.9012 124.9957 102.8574 102.3524 123.5281 111.7712 124.6979 115.5529 105.7496 110.2145 110.482 110.5582 110.5774 109.2247 120.2702 120.7027 119.0119 120.4494 119.9564 119.5795 120.4079 120.0853 119.5031 120.1954 119.6498 120.1516 120.2525 119.5893 120.157 119.6675 120.1704 120.158 90.4479 93.4261 88.9864 90.8055 89.3262 90.137 89.8342 89.2058 88.3816 89.4059 90.1286 89.8469 61.3662 94.2881 93.3048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 8 28 30 8 28 27 27 27 27 27 29 32 31 29 32 28 8 8 28 8 -1 -1 -1 -2 -2 179.7742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2535 182.4125 182.6315 179.6589 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 5 9 9 2 2 9 9 9 9 2 2 5 5 8 8 1 4 8 3 3 3 4 4 4 2 2 1 7 8 6 6 6 7 7 7 5 5 1 1 2 2 5 5 27 27 1 1 1 1 2 2 2 2 5 5 5 5 16 16 16 16 1 10 9 9 9 8 8 18 18 8 8 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 8 8 28 28 29 29 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 27 27 27 27 27 2 2 2 2 5 5 5 5 8 8 9 9 9 9 9 9 3 3 3 8 8 8 8 8 8 31 31 6 6 6 8 8 8 8 8 8 31 31 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 11 11 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 3 4 3 4 6 7 6 7 16 27 10 11 10 11 10 11 31 31 31 5 16 27 5 16 27 6 27 31 31 31 2 16 27 2 16 27 3 27 17 18 17 18 17 18 17 18 28 30 31 32 28 30 31 32 28 30 31 32 28 30 31 32 12 12 13 14 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 3 6 3 6 3 6 3 65.6564 -152.2527 -150.0193 -7.9284 -65.5224 152.5674 148.1548 6.2446 -2.9604 177.2789 -158.2466 21.1651 -20.9407 158.4711 -89.0187 90.393 -86.5908 130.2546 -10.9093 -71.7485 147.9056 32.9437 148.653 8.3071 -106.6548 62.6445 -28.7838 85.3574 -131.9827 9.5747 72.0599 -147.9889 -32.6704 -147.9318 -7.9807 107.3378 -61.9607 31.1236 -92.8963 88.5342 -28.2767 153.1538 -157.4964 23.9341 86.9477 -91.6218 90.8502 -178.9857 1.024 -88.8086 41.0207 131.1848 -48.8055 -138.6382 140.3612 -129.4748 50.5349 -39.2977 -88.9319 1.2321 -178.7582 91.4092 -176.4981 2.9055 -179.9548 60.5302 -60.2739 -179.9285 -1.3289 -1.335 177.2647 179.9585 0.6619 1.3712 -177.9254 0.4341 179.7778 -178.1708 1.1729 -0.5078 179.8877 178.7929 -0.8115 0.4474 179.7088 -178.8931 0.3683 -0.4108 -179.6723 179.1914 -0.0701 30.1726 -31.3361 -60.2784 -121.7871 -149.609 148.8823 120.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 303.1842159999999 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6.169082 7.257148 7.721638 7.049600 8.034407 2.936936 3.304195 3.365308 4.004456 3.570918 4.055248 3.680840 4.342602 4.683793 4.763891 5.196825 1.619507 2.303764 2.233843 0.000000 3.812727 3.115038 2.459614 3.954461 3.132566 2.482023 3.986369 2.984870 5.256792 5.976715 5.900527 7.287228 7.782705 7.520339 7.796236 4.170677 4.905072 4.969843 6.158059 4.742197 6.209913 4.867952 6.727240 6.866016 6.950030 7.761975 1.646073 2.316430 2.236457 3.264856 0.000000 4.276143 4.099880 4.016657 4.951159 3.069267 2.807253 3.341136 3.020905 5.433185 5.788118 6.330112 7.524997 8.201694 7.437877 8.044826 3.608239 4.631761 3.761214 5.569529 4.961532 4.870750 3.413851 5.676895 6.455645 5.355682 6.622579 1.632072 3.266447 2.246812 2.301809 2.314922 0.000000 0.4914177 0.2438002 0.2002313 0.7631 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.17D-13 1.01D-09 XBig12= 2.60D-01 9.11D-02. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.17D-13 1.01D-09 XBig12= 2.52D-02 3.01D-02. 93 vectors produced by pass 2 Test12= 1.17D-13 1.01D-09 XBig12= 1.63D-03 9.86D-03. 93 vectors produced by pass 3 Test12= 1.17D-13 1.01D-09 XBig12= 4.74D-05 1.08D-03. 93 vectors produced by pass 4 Test12= 1.17D-13 1.01D-09 XBig12= 9.39D-07 1.26D-04. 93 vectors produced by pass 5 Test12= 1.17D-13 1.01D-09 XBig12= 1.44D-08 1.72D-05. 93 vectors produced by pass 6 Test12= 1.17D-13 1.01D-09 XBig12= 1.97D-10 1.63D-06. 85 vectors produced by pass 7 Test12= 1.17D-13 1.01D-09 XBig12= 1.94D-12 1.11D-07. 38 vectors produced by pass 8 Test12= 1.17D-13 1.01D-09 XBig12= 2.76D-14 1.05D-08. 8 vectors produced by pass 9 Test12= 1.17D-13 1.01D-09 XBig12= 3.23D-15 3.41D-09. 8 vectors produced by pass 10 Test12= 1.17D-13 1.01D-09 XBig12= 7.41D-15 6.17D-09. 1 vectors produced by pass 11 Test12= 1.17D-13 1.01D-09 XBig12= 6.61D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 791 with 99 vectors. 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0.001321336 -0.001160201 0.000310372 -0.001930546 -0.003939693 -0.000390015 0.000214890 -0.000874997 0.000721527 -0.000324204 -0.000249113 -0.000424233 0.000468189 0.000230807 -0.003667279 0.002042057 -0.005381139 0.000381343 -0.000122341 0.000616791 0.005300896 -0.004336192 -0.001025167 -0.000186381 0.000203767 0.000540612 -0.005588736 0.004053943 0.000978877 0.003505231 -0.002584367 0.005451730 -0.002040447 0.001586102 0.006525400 0.009834489 0.012393063 0.003196491 -0.005102828 0.006395790 -0.002525663 -0.010523159 -0.013528659 -0.004482150 -0.003551197 0.000905337 0.009359670 0.004482413 0.001039241 -0.007674665 0.006770007 -0.004588277 0.002775373 0.013528659 0.004182229 0.7657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7689 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7721 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7758 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7758 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7748 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7744 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7747 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1512.32942649 0.7747 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 206.728 0.415 199.870 0.193 2.450 207.957 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 C C H H C H H C C O O C H H H C C C C H C H C H H H S F F F F F 13 13 1 1 13 1 1 13 13 17 17 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 33 19 19 19 19 19 0.01455 -0.00795 0.00703 0.00036 -0.00796 0.00712 0.00034 0.11907 -0.01271 0.00569 -0.00118 -0.00053 -0.00000 0.00050 0.00036 -0.00184 -0.00056 -0.00064 0.00041 0.00013 0.00038 0.00014 -0.00029 -0.00005 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0.5657 -0.0011 -9.0E-4 0.0019 -0.571 -0.46 1.031 -0.204 -0.164 0.368 -0.19 -0.154 0.344 14 H 1 -0.4226 -0.0313 0.9058 0.8276 -0.4208 0.3716 0.3695 0.9066 0.2037 -0.0012 -8.0E-4 0.0021 -0.659 -0.442 1.101 -0.235 -0.158 0.393 -0.22 -0.147 0.367 15 H 1 0.7017 -0.6121 0.3647 -0.3096 0.1991 0.9298 0.6417 0.7653 0.0498 -0.0089 -0.0046 0.0135 -1.188 -0.62 1.808 -0.424 -0.221 0.645 -0.396 -0.207 0.603 16 C 13 0.5081 0.7913 -0.3402 0.808 -0.301 0.5065 -0.2984 0.5322 0.7923 -0.0082 0.0015 0.0067 -1.101 0.201 0.9 -0.393 0.072 0.321 -0.367 0.067 0.3 17 C 13 0.8151 0.5508 -0.1792 -0.5749 0.8073 -0.1334 0.0712 0.2118 0.9747 -0.0084 0.0017 0.0067 -1.131 0.228 0.903 -0.404 0.081 0.322 -0.377 0.076 0.301 18 C 13 0.5956 -0.4994 0.6292 -0.6498 0.161 0.7428 0.4723 0.8513 0.2286 -0.0029 -0.0 0.0029 -0.389 -0.005 0.394 -0.139 -0.002 0.141 -0.13 -0.002 0.131 19 C 13 0.5285 -0.1649 0.8328 0.7361 0.5778 -0.3527 -0.423 0.7994 0.4267 -0.0031 -8.0E-4 0.0039 -1.652 -0.409 2.061 -0.589 -0.146 0.735 -0.551 -0.136 0.687 20 H 1 0.7567 -0.6517 0.0517 -0.2 -0.1554 0.9674 0.6224 0.7424 0.2479 -0.0029 -0.0 0.0029 -0.386 -0.001 0.387 -0.138 -0.0 0.138 -0.129 -0.0 0.129 21 C 13 -0.5444 0.7922 0.2758 0.7047 0.6103 -0.3619 0.455 0.0027 0.8905 -0.0032 -4.0E-4 0.0036 -1.687 -0.239 1.927 -0.602 -0.085 0.687 -0.563 -0.08 0.643 22 H 1 0.6147 0.7873 0.0484 0.7234 -0.5871 0.3633 -0.3145 0.1883 0.9304 -0.0053 0.0015 0.0038 -0.707 0.2 0.507 -0.252 0.071 0.181 -0.236 0.067 0.169 23 C 13 0.4134 -0.4791 0.7743 0.8126 0.5778 -0.0763 -0.4109 0.6608 0.6281 -9.0E-4 -5.0E-4 0.0014 -0.499 -0.271 0.77 -0.178 -0.097 0.275 -0.167 -0.09 0.257 24 H 1 0.7505 -0.6476 -0.1317 0.6155 0.7575 -0.2174 0.2405 0.0821 0.9672 -9.0E-4 -5.0E-4 0.0014 -0.498 -0.247 0.745 -0.178 -0.088 0.266 -0.166 -0.083 0.249 25 H 1 0.639 0.7141 -0.2859 0.7647 -0.5498 0.3361 -0.0828 0.4334 0.8974 -5.0E-4 -3.0E-4 8.0E-4 -0.278 -0.142 0.42 -0.099 -0.051 0.15 -0.093 -0.047 0.14 26 H 1 0.702 -0.6298 0.3326 -0.3931 0.0467 0.9183 0.5938 0.7754 0.2148 -0.6662 -0.6594 1.3256 -27.313 -27.036 54.349 -9.746 -9.647 19.393 -9.111 -9.018 18.129 27 S 33 0.0524 0.8824 0.4675 -0.4734 -0.3902 0.7897 0.8793 -0.2627 0.3973 -0.3604 -0.3577 0.7181 -181.008 -179.625 360.633 -64.588 -64.095 128.683 -60.378 -59.916 120.294 28 F 19 0.5683 0.7873 0.239 0.7104 -0.6161 0.3403 -0.4152 0.0236 0.9094 -0.0047 0.0018 0.0029 -2.372 0.897 1.475 -0.846 0.32 0.526 -0.791 0.299 0.492 29 F 19 0.3419 0.6732 0.6557 0.6881 -0.6545 0.3132 -0.6401 -0.3441 0.687 -0.3654 -0.3621 0.7275 -183.524 -181.841 365.366 -65.486 -64.886 130.372 -61.217 -60.656 121.873 30 F 19 0.7024 -0.6268 0.3373 0.7044 0.6802 -0.2029 -0.1023 0.3801 0.9193 -0.3542 -0.3532 0.7075 -177.901 -177.404 355.305 -63.48 -63.302 126.782 -59.341 -59.176 118.517 31 F 19 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8933 -4.3571 -1.0663 4.5738 -129.4360 -128.4397 -110.4267 -14.0469 -4.1979 3.3062 -6.6685 -5.6723 12.3408 -14.0469 -4.1979 3.3062 -520.5654 -649.9863 501.1579 -226.5193 -235.7724 194.0238 -146.9388 -188.4386 185.0078 15.8834 -3261.1728 -4855.4710 -3366.2603 -1558.3397 781.2672 -1588.6683 605.5459 677.9888 470.9505 -1416.6118 -1145.8775 -1400.9517 243.5390 338.0171 -528.3358 0 -1512.3294265 0.774732 0. 0.750146 6.793E-9 3.145E-6 -4.9578638,-4.217205,9.1750688,-10.4435001,-3.1210454,2.4580913 C01 [X(C12H12F5O2S1)] -0.3514543 -1.7142251 -0.4195177 0.|0.|0.|0.|0.|0. 0.000009807 0.000011954 0.000001173 -0.000007944 -0.000003309 0.000001021 -0.000000572 -0.000000721 -0.000000437 -0.000001102 -0.000000343 0.000000807 -0.000003733 -0.000004253 0.000002439 -0.000004051 -0.000000046 -0.000003145 -0.000000647 0.000000376 -0.000002147 0.000000502 0.000000959 -0.000002700 -0.000001085 -0.000004239 -0.000007070 0.000001347 0.000001012 0.000001330 -0.000001053 0.000003316 0.000001074 -0.000000833 -0.000000318 0.000000267 -0.000000569 0.000000004 0.000001325 0.000000076 0.000000188 0.000000016 -0.000001322 0.000000552 0.000000408 -0.000003098 -0.000001753 0.000001447 0.000000731 -0.000001262 0.000000630 0.000001260 -0.000000152 -0.000000110 0.000000683 -0.000000871 0.000001854 0.000000414 0.000000064 0.000002617 0.000001677 -0.000001468 -0.000000395 0.000000827 0.000000411 -0.000000943 0.000001181 -0.000001108 0.000000397 0.000001308 -0.000001576 0.000001783 0.000001661 -0.000001090 -0.000001090 0.000002014 -0.000001941 0.000000358 -0.000007280 -0.000007954 -0.000002105 0.000005214 -0.000003086 0.000003674 0.000003301 0.000004581 0.000001085 0.000004189 -0.000000128 -0.000006278 -0.000000115 0.000006314 0.000006512 -0.000002789 0.000005888 -0.000003796 303.1842159999999 AuxInfo=1/0/N:12,23,19,21,17,18,2,5,16,9,8,1,10,11;28,29,30,31,32,27/E:(3,4)(5,6)(7,8);(1,2,3,4,5)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1;6.5/rA:32nCCHHCHHCC3O1OCHHHC3C3C3C3HC3HC3HHHS5FFFFF/rB:s1;s2;s2;s1;s5;s5;s1s2s5;s1;s9;s9;s11;s12;s12;s12;s8;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;;s27;s27;s27;s27;s27;/rC:-.0523,.8012,-.3197;1.3332,.8075,.1834;1.5202,1.3316,1.1145;1.9118,-.0972,.0552;-.2379,2.2308,-.6124;-.2256,2.9194,.2254;-.9489,2.4787,-1.3894;1.1359,1.7143,-1.0238;-.6864,-.2558,-1.1273;-1.6525,-.0731,-1.82;-.0514,-1.4219,-1.0021;-.5517,-2.485,-1.8115;.0709,-3.345,-1.5861;-.4752,-2.2234,-2.8657;-1.5925,-2.6918,-1.5681;1.5297,1.3628,-2.4005;2.5908,.4887,-2.626;.8697,1.9196,-3.4929;2.9644,.1575,-3.9163;3.1424,.0822,-1.7896;1.2449,1.5861,-4.7824;.0662,2.6256,-3.3382;2.2899,.7013,-4.999;3.7925,-.5198,-4.0764;.7219,2.025,-5.6212;2.5854,.4457,-6.0076;2.6445,3.6663,-.5134;3.794,2.648,.0465;3.5546,4.8753,-.1295;3.3323,3.643,-1.9794;1.986,3.7437,.9933;1.5144,4.7113,-1.0562; Gaussian 16 GINC-EXP-2-51 KEVINKWY Title Card Required ES64L-G16RevC.01 UwB97XD def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2TZVPP 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 0 0 0 0 0 0 303.1842159999999 AuxInfo=1/0/N:12,23,19,21,17,18,2,5,16,9,8,1,10,11;28,29,30,31,32,27/E:(3,4)(5,6)(7,8);(1,2,3,4,5)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1;6.5/rA:32nCCHHCHHCC3O1OCHHHC3C3C3C3HC3HC3HHHS5FFFFF/rB:s1;s2;s2;s1;s5;s5;s1s2s5;s1;s9;s9;s11;s12;s12;s12;s8;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;;s27;s27;s27;s27;s27;/rC:-.0523,.8012,-.3197;1.3332,.8075,.1834;1.5202,1.3316,1.1145;1.9118,-.0972,.0552;-.2379,2.2308,-.6124;-.2256,2.9194,.2254;-.9489,2.4787,-1.3894;1.1359,1.7143,-1.0238;-.6864,-.2558,-1.1273;-1.6525,-.0731,-1.82;-.0514,-1.4219,-1.0021;-.5517,-2.485,-1.8115;.0709,-3.345,-1.5861;-.4752,-2.2234,-2.8657;-1.5925,-2.6918,-1.5681;1.5297,1.3628,-2.4005;2.5908,.4887,-2.626;.8697,1.9196,-3.4929;2.9644,.1575,-3.9163;3.1424,.0822,-1.7896;1.2449,1.5861,-4.7824;.0662,2.6256,-3.3382;2.2899,.7013,-4.999;3.7925,-.5198,-4.0764;.7219,2.025,-5.6212;2.5854,.4457,-6.0076;2.6445,3.6663,-.5134;3.794,2.648,.0465;3.5546,4.8753,-.1295;3.3323,3.643,-1.9794;1.986,3.7437,.9933;1.5144,4.7113,-1.0562; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 5 5 5 6 8 8 9 9 11 12 12 12 16 16 17 17 18 18 19 19 21 21 23 27 27 27 27 27 2 5 8 9 3 4 8 31 6 7 8 31 16 27 10 11 12 13 14 15 17 18 19 20 21 22 23 24 23 25 26 28 29 30 31 32 1.474 1.471 1.6557 1.4736 1.0847 1.0815 1.5227 2.4596 1.0845 1.082 1.5243 2.482 1.4745 2.5192 1.2028 1.3337 1.4267 1.0853 1.0889 1.0887 1.3931 1.3924 1.3835 1.0812 1.3838 1.0808 1.3867 1.0817 1.3863 1.0815 1.0816 1.6346 1.5612 1.6195 1.6461 1.6321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 5 8 1 1 3 3 4 2 1 1 6 6 7 5 1 1 2 2 2 5 5 16 1 1 10 9 11 11 11 13 13 14 8 8 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 8 8 8 8 28 28 28 29 29 29 30 31 3 3 6 1 1 1 1 2 2 2 2 2 3 5 5 5 5 5 6 8 8 8 8 8 8 8 8 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 31 31 31 5 9 9 9 3 4 4 8 8 31 6 7 7 8 8 31 16 27 5 16 27 16 27 27 10 11 11 12 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 30 31 32 29 30 31 30 31 32 32 32 6 27 27 100.5091 126.4816 122.2594 118.1211 117.2002 117.3121 114.4419 114.5211 118.2585 117.6624 117.514 116.6467 114.6267 114.4168 118.4283 117.3872 117.2114 140.4359 96.0014 124.3114 102.9012 124.9957 102.8574 102.3524 123.5281 111.7712 124.6979 115.5529 105.7496 110.2145 110.482 110.5582 110.5774 109.2247 120.2702 120.7027 119.0119 120.4494 119.9564 119.5795 120.4079 120.0853 119.5031 120.1954 119.6498 120.1516 120.2525 119.5893 120.157 119.6675 120.1704 120.158 90.4479 93.4261 88.9864 90.8055 89.3262 90.137 89.8342 89.2058 88.3816 89.4059 90.1286 89.8469 61.3662 94.2881 93.3048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 8 28 30 8 28 30 27 27 27 27 27 27 29 32 31 29 32 31 28 8 8 28 8 8 -1 -1 -1 -2 -2 -2 179.7742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2535 182.4125 182.6315 179.6589 179.9903 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 5 5 9 9 2 2 9 9 9 9 2 2 5 5 8 8 1 4 8 3 3 3 4 4 4 2 2 1 7 8 6 6 6 7 7 7 5 5 1 1 2 2 5 5 27 27 1 1 1 1 2 2 2 2 5 5 5 5 16 16 16 16 1 10 9 9 9 8 8 18 18 8 8 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 8 8 28 28 29 29 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 27 27 27 27 27 27 2 2 2 2 5 5 5 5 8 8 9 9 9 9 9 9 3 3 3 8 8 8 8 8 8 31 31 6 6 6 8 8 8 8 8 8 31 31 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 11 11 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 3 4 3 4 6 7 6 7 16 27 10 11 10 11 10 11 31 31 31 5 16 27 5 16 27 6 27 31 31 31 2 16 27 2 16 27 3 27 17 18 17 18 17 18 17 18 28 30 31 32 28 30 31 32 28 30 31 32 28 30 31 32 12 12 13 14 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 3 6 3 6 3 6 3 6 65.6564 -152.2527 -150.0193 -7.9284 -65.5224 152.5674 148.1548 6.2446 -2.9604 177.2789 -158.2466 21.1651 -20.9407 158.4711 -89.0187 90.393 -86.5908 130.2546 -10.9093 -71.7485 147.9056 32.9437 148.653 8.3071 -106.6548 62.6445 -28.7838 85.3574 -131.9827 9.5747 72.0599 -147.9889 -32.6704 -147.9318 -7.9807 107.3378 -61.9607 31.1236 -92.8963 88.5342 -28.2767 153.1538 -157.4964 23.9341 86.9477 -91.6218 90.8502 -178.9857 1.024 -88.8086 41.0207 131.1848 -48.8055 -138.6382 140.3612 -129.4748 50.5349 -39.2977 -88.9319 1.2321 -178.7582 91.4092 -176.4981 2.9055 -179.9548 60.5302 -60.2739 -179.9285 -1.3289 -1.335 177.2647 179.9585 0.6619 1.3712 -177.9254 0.4341 179.7778 -178.1708 1.1729 -0.5078 179.8877 178.7929 -0.8115 0.4474 179.7088 -178.8931 0.3683 -0.4108 -179.6723 179.1914 -0.0701 30.1726 -31.3361 -60.2784 -121.7871 -149.609 148.8823 120.9809 59.4723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01454 0.00072 0.00257 0.00289 0.00384 0.00443 0.00473 0.00848 0.01289 0.01470 0.01479 0.01737 0.01772 0.01832 0.01931 0.02006 0.02176 0.02327 0.02388 0.02510 0.02668 0.02689 0.02795 0.02881 0.02944 0.03820 0.04029 0.04415 0.04854 0.05076 0.05320 0.06731 0.07306 0.08171 0.08362 0.08495 0.09103 0.09663 0.10026 0.11091 0.11802 0.11821 0.12392 0.12828 0.12968 0.13146 0.13438 0.14625 0.14836 0.14982 0.16451 0.18916 0.19012 0.19284 0.19535 0.19705 0.20638 0.21044 0.21446 0.23247 0.23765 0.24274 0.24802 0.24982 0.25935 0.29394 0.29647 0.32679 0.33206 0.34417 0.34538 0.34658 0.35399 0.36280 0.36325 0.36404 0.36424 0.36552 0.36842 0.36949 0.37137 0.37797 0.38694 0.42844 0.43898 0.48323 0.48502 0.48864 0.52586 0.88624 R14 R3 D35 D24 D44 1 -0.69924 0.32412 -0.15817 0.15709 0.14975 D41 D43 D31 D20 D42 Angle between quadratic step and forces= 76.56 degrees. 1 2 0.00017485 0.00000002 0.00000002 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.78546 2.77972 3.12883 2.78461 2.04976 2.04371 2.87750 4.64800 2.04939 2.04469 2.88044 4.69034 2.78640 4.76068 2.27294 2.52035 2.69614 2.05100 2.05776 2.05730 2.63265 2.63133 2.61451 2.04311 2.61495 2.04238 2.62051 2.04408 2.61972 2.04381 2.04401 3.08892 2.95024 3.06042 3.11063 3.08417 1.75422 2.20752 2.13383 2.06160 2.04553 2.04748 1.99739 1.99877 2.06400 2.05360 2.05101 2.03587 2.00061 1.99695 2.06696 2.04879 2.04572 2.45107 1.67554 2.16964 1.79596 2.18159 1.79520 1.78639 2.15597 1.95078 2.17639 2.01678 1.84568 1.92361 1.92828 1.92961 1.92994 1.90633 2.09911 2.10666 2.07715 2.10224 2.09363 2.08706 2.10151 2.09588 2.08572 2.09780 2.08828 2.09704 2.09880 2.08723 2.09714 2.08859 2.09737 2.09715 1.57861 1.63059 1.55311 1.58486 1.55904 1.57319 1.56790 1.55694 1.54255 1.56043 1.57304 1.56812 1.07104 1.64564 1.62848 3.13765 3.16347 3.18370 3.18752 3.13564 3.14142 1.14592 -2.65731 -2.61833 -0.13838 -1.14358 2.66280 2.58579 0.10899 -0.05167 3.09410 -2.76192 0.36940 -0.36548 2.76584 -1.55367 1.57766 -1.51129 2.27337 -0.19040 -1.25225 2.58144 0.57498 2.59448 0.14499 -1.86148 1.09335 -0.50237 1.48977 -2.30353 0.16711 1.25768 -2.58289 -0.57021 -2.58190 -0.13929 1.87340 -1.08142 0.54321 -1.62135 1.54521 -0.49352 2.67304 -2.74883 0.41773 1.51752 -1.59910 1.58564 -3.12389 0.01787 -1.55000 0.71595 2.28961 -0.85182 -2.41969 2.44976 -2.25976 0.88200 -0.68587 -1.55216 0.02150 -3.11992 1.59539 -3.08047 0.05071 -3.14080 1.05645 -1.05198 -3.14035 -0.02319 -0.02330 3.09385 3.14087 0.01155 0.02393 -3.10538 0.00758 3.13772 -3.10967 0.02047 -0.00886 3.13963 3.12052 -0.01416 0.00781 3.13651 -3.12227 0.00643 -0.00717 -3.13587 3.12748 -0.00122 0.52661 -0.54692 -1.05206 -2.12559 -2.61117 2.59849 2.11152 1.03799 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00005 0.00003 0.00004 -0.00005 0.00005 0.00007 -0.00002 0.00008 0.00010 0.00001 -0.00018 0.00014 0.00013 0.00013 0.00003 -0.00004 0.00001 0.00004 -0.00003 0.00001 -0.00008 -0.00034 0.00014 0.00016 0.00009 0.00011 0.00020 0.00021 0.00009 0.00010 -0.00034 -0.00034 -0.00034 -0.00034 -0.00027 -0.00027 -0.00027 -0.00027 -0.00025 -0.00025 -0.00024 -0.00025 -0.00026 -0.00026 -0.00025 -0.00026 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00012 0.00020 0.00010 0.00018 0.00011 0.00019 0.00011 0.00019 -0.00004 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00003 0.00063 -0.00000 0.00000 0.00002 0.00026 -0.00000 -0.00002 -0.00001 -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 0.00004 0.00002 0.00003 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 -0.00005 0.00007 -0.00001 -0.00001 0.00001 -0.00005 0.00012 -0.00002 -0.00001 -0.00000 0.00001 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 0.00002 -0.00004 0.00007 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00008 -0.00019 0.00008 0.00001 0.00001 0.00003 -0.00006 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00012 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00003 0.00004 -0.00005 0.00005 0.00007 -0.00002 0.00008 0.00010 0.00001 -0.00018 0.00014 0.00013 0.00013 0.00003 -0.00004 0.00001 0.00004 -0.00003 0.00001 -0.00008 -0.00034 0.00014 0.00016 0.00009 0.00011 0.00020 0.00021 0.00009 0.00010 -0.00034 -0.00034 -0.00034 -0.00034 -0.00027 -0.00027 -0.00027 -0.00027 -0.00025 -0.00025 -0.00024 -0.00025 -0.00026 -0.00026 -0.00025 -0.00026 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00012 0.00020 0.00010 0.00018 0.00011 0.00019 0.00011 0.00019 2.78542 2.77970 3.12882 2.78463 2.04976 2.04371 2.87753 4.64863 2.04939 2.04470 2.88046 4.69061 2.78640 4.76066 2.27293 2.52034 2.69615 2.05100 2.05776 2.05730 2.63266 2.63133 2.61451 2.04312 2.61496 2.04238 2.62051 2.04408 2.61972 2.04381 2.04402 3.08895 2.95026 3.06046 3.11065 3.08419 1.75425 2.20750 2.13381 2.06158 2.04555 2.04748 1.99738 1.99876 2.06401 2.05353 2.05102 2.03585 2.00061 1.99698 2.06695 2.04876 2.04567 2.45114 1.67553 2.16964 1.79597 2.18154 1.79531 1.78637 2.15596 1.95077 2.17640 2.01678 1.84568 1.92360 1.92827 1.92961 1.92994 1.90634 2.09912 2.10665 2.07715 2.10224 2.09363 2.08706 2.10151 2.09588 2.08573 2.09781 2.08828 2.09704 2.09880 2.08723 2.09714 2.08859 2.09737 2.09715 1.57864 1.63055 1.55317 1.58485 1.55903 1.57318 1.56790 1.55692 1.54254 1.56042 1.57304 1.56813 1.07096 1.64545 1.62856 3.13766 3.16348 3.18373 3.18746 3.13564 3.14142 1.14590 -2.65732 -2.61836 -0.13839 -1.14360 2.66279 2.58577 0.10898 -0.05164 3.09422 -2.76196 0.36938 -0.36551 2.76583 -1.55370 1.57764 -1.51125 2.27340 -0.19036 -1.25229 2.58149 0.57505 2.59446 0.14506 -1.86138 1.09336 -0.50255 1.48991 -2.30340 0.16724 1.25771 -2.58294 -0.57020 -2.58186 -0.13932 1.87341 -1.08150 0.54287 -1.62120 1.54537 -0.49343 2.67315 -2.74863 0.41794 1.51761 -1.59900 1.58530 -3.12423 0.01754 -1.55035 0.71568 2.28933 -0.85208 -2.41997 2.44952 -2.26001 0.88176 -0.68613 -1.55241 0.02124 -3.12017 1.59513 -3.08048 0.05071 -3.14081 1.05645 -1.05198 -3.14035 -0.02321 -0.02332 3.09382 3.14088 0.01158 0.02395 -3.10535 0.00758 3.13772 -3.10965 0.02048 -0.00887 3.13963 3.12050 -0.01418 0.00782 3.13651 -3.12226 0.00643 -0.00718 -3.13587 3.12747 -0.00123 0.52673 -0.54672 -1.05196 -2.12541 -2.61107 2.59867 2.11163 1.03818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000767 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.725084e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 5 5 5 6 8 8 9 9 11 12 12 12 16 16 17 17 18 18 19 19 21 21 23 27 27 27 27 27 2 5 8 9 3 4 8 31 6 7 8 31 16 27 10 11 12 13 14 15 17 18 19 20 21 22 23 24 23 25 26 28 29 30 31 32 1.474 1.471 1.6557 1.4736 1.0847 1.0815 1.5227 2.4596 1.0845 1.082 1.5243 2.482 1.4745 2.5192 1.2028 1.3337 1.4267 1.0853 1.0889 1.0887 1.3931 1.3924 1.3835 1.0812 1.3838 1.0808 1.3867 1.0817 1.3863 1.0815 1.0816 1.6346 1.5612 1.6195 1.6461 1.6321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 5 8 1 1 3 3 4 2 1 1 6 6 7 5 1 1 2 2 2 5 5 16 1 1 10 9 11 11 11 13 13 14 8 8 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 8 8 8 8 28 28 28 29 29 29 30 31 3 3 6 1 1 1 1 2 2 2 2 2 3 5 5 5 5 5 6 8 8 8 8 8 8 8 8 9 9 9 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 31 31 31 5 9 9 9 3 4 4 8 8 31 6 7 7 8 8 31 16 27 5 16 27 16 27 27 10 11 11 12 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 30 31 32 29 30 31 30 31 32 32 32 6 27 27 100.5091 126.4816 122.2594 118.1211 117.2002 117.3121 114.4419 114.5211 118.2585 117.6624 117.514 116.6467 114.6267 114.4168 118.4283 117.3872 117.2114 140.4359 96.0014 124.3114 102.9012 124.9957 102.8574 102.3524 123.5281 111.7712 124.6979 115.5529 105.7496 110.2145 110.482 110.5582 110.5774 109.2247 120.2702 120.7027 119.0119 120.4494 119.9564 119.5795 120.4079 120.0853 119.5031 120.1954 119.6498 120.1516 120.2525 119.5893 120.157 119.6675 120.1704 120.158 90.4479 93.4261 88.9864 90.8055 89.3262 90.137 89.8342 89.2058 88.3816 89.4059 90.1286 89.8469 61.3662 94.2881 93.3048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 8 28 30 8 28 27 27 27 27 27 29 32 31 29 32 28 8 8 28 8 -1 -1 -1 -2 -2 179.7742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2535 182.4125 182.6315 179.6589 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 5 9 9 2 2 9 9 9 9 2 2 5 5 8 8 1 4 8 3 3 3 4 4 4 2 2 1 7 8 6 6 6 7 7 7 5 5 1 1 2 2 5 5 27 27 1 1 1 1 2 2 2 2 5 5 5 5 16 16 16 16 1 10 9 9 9 8 8 18 18 8 8 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 8 8 28 28 29 29 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 27 27 27 27 27 2 2 2 2 5 5 5 5 8 8 9 9 9 9 9 9 3 3 3 8 8 8 8 8 8 31 31 6 6 6 8 8 8 8 8 8 31 31 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 11 11 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 3 4 3 4 6 7 6 7 16 27 10 11 10 11 10 11 31 31 31 5 16 27 5 16 27 6 27 31 31 31 2 16 27 2 16 27 3 27 17 18 17 18 17 18 17 18 28 30 31 32 28 30 31 32 28 30 31 32 28 30 31 32 12 12 13 14 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 3 6 3 6 3 6 3 65.6564 -152.2527 -150.0193 -7.9284 -65.5224 152.5674 148.1548 6.2446 -2.9604 177.2789 -158.2466 21.1651 -20.9407 158.4711 -89.0187 90.393 -86.5908 130.2546 -10.9093 -71.7485 147.9056 32.9437 148.653 8.3071 -106.6548 62.6445 -28.7838 85.3574 -131.9827 9.5747 72.0599 -147.9889 -32.6704 -147.9318 -7.9807 107.3378 -61.9607 31.1236 -92.8963 88.5342 -28.2767 153.1538 -157.4964 23.9341 86.9477 -91.6218 90.8502 -178.9857 1.024 -88.8086 41.0207 131.1848 -48.8055 -138.6382 140.3612 -129.4748 50.5349 -39.2977 -88.9319 1.2321 -178.7582 91.4092 -176.4981 2.9055 -179.9548 60.5302 -60.2739 -179.9285 -1.3289 -1.335 177.2647 179.9585 0.6619 1.3712 -177.9254 0.4341 179.7778 -178.1708 1.1729 -0.5078 179.8877 178.7929 -0.8115 0.4474 179.7088 -178.8931 0.3683 -0.4108 -179.6723 179.1914 -0.0701 30.1726 -31.3361 -60.2784 -121.7871 -149.609 148.8823 120.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 32 32 32 1.00e+00 60 F 0.000000 1.474002 0.000000 2.193373 1.084687 0.000000 2.192071 1.081487 1.821243 0.000000 1.470964 2.264364 2.623222 3.238214 0.000000 2.194029 2.625188 2.521738 3.700923 1.084493 0.000000 2.182221 3.236443 3.698839 4.111600 1.082005 1.823403 0.000000 1.655707 1.522705 2.205935 2.246684 1.524262 2.205935 2.250421 0.000000 1.473551 2.631889 3.523349 2.858951 2.578556 3.481855 2.759489 2.685633 0.000000 2.361348 3.701800 4.544263 4.027517 2.960927 3.895432 2.681779 3.406465 1.202787 0.000000 2.325509 2.879710 3.812076 2.593619 3.678143 4.514854 4.021214 3.353530 1.333710 2.247626 0.000000 3.643369 4.286376 5.236499 3.905775 4.875952 5.784685 4.997422 4.593812 2.335793 2.651265 1.426736 0.000000 4.337036 4.686964 5.591465 4.078128 5.668553 6.527752 5.915557 5.200705 3.213613 3.705409 2.013497 1.085342 0.000000 3.976088 4.664086 5.697522 4.330146 4.997328 6.005419 4.951093 4.636168 2.634095 2.665197 2.072431 1.088919 1.787105 0.000000 4.016393 4.885884 5.750873 4.652606 5.194165 6.047279 5.213396 5.210954 2.636188 2.631449 2.075525 1.088677 1.787114 1.775291 0.000000 2.673618 2.650284 3.515154 2.882379 2.659980 3.521269 2.900215 1.474498 3.025271 3.539133 3.494336 4.414239 4.995549 4.134876 5.184704 0.000000 3.521707 3.094493 3.980888 2.827127 3.884722 4.687255 4.244852 2.487152 3.679670 4.355507 3.642542 4.402432 4.704074 4.100357 5.360409 1.393141 0.000000 3.488563 3.868725 4.690058 4.212129 3.101796 4.003086 2.836312 2.491913 3.570664 3.623605 4.268233 4.924218 5.655953 4.400688 5.570603 1.392438 2.400283 0.000000 4.738165 4.459926 5.364009 4.116446 5.046701 5.912465 5.204536 3.759484 4.612749 5.075733 4.481242 4.876052 5.105845 4.313111 5.864930 2.410106 1.383538 2.769863 0.000000 3.589411 2.773518 3.553380 2.224843 4.174804 4.842860 4.758393 2.697496 3.900314 4.797504 3.617010 4.498617 4.606677 4.422751 5.492098 2.148023 1.081169 3.382667 2.135389 0.000000 4.713227 5.027279 5.908769 5.165281 4.472542 5.386813 4.137889 3.762403 4.525724 4.463545 5.001864 5.350492 5.992510 4.598273 6.056597 2.409200 2.768763 1.383774 2.397464 3.849534 0.000000 3.528985 4.160834 4.859458 4.725943 2.770983 3.587480 2.202207 2.707614 3.709029 3.541423 4.674777 5.369485 6.222408 4.901967 5.844583 2.148434 3.383427 1.080780 3.850430 4.281385 2.134467 0.000000 5.233709 5.271063 6.193874 5.130788 5.288830 6.208180 5.165108 4.261496 4.976386 5.123268 5.095522 5.327978 5.739723 4.555230 6.193288 2.787014 2.401467 2.401997 1.386714 3.377866 1.386296 3.377354 0.000000 5.535377 5.094724 5.961235 4.559136 5.984093 6.817481 6.220274 4.622479 5.369121 5.910894 5.004043 5.278658 5.294744 4.751975 6.325142 3.387163 2.136559 3.851461 1.081680 2.452415 3.379829 4.931944 2.144728 0.000000 5.495713 5.962345 6.818132 6.175786 5.104108 5.989972 4.572264 4.626462 5.232630 4.948577 5.815037 6.039530 6.748526 5.203274 6.635641 3.385791 3.850258 2.136009 3.379826 4.930934 1.081536 2.450104 2.144289 4.276755 0.000000 6.279830 6.326776 7.255590 6.124213 6.345565 7.271214 6.160535 5.343138 5.917296 5.980352 5.957808 6.003175 6.343697 5.134461 6.856238 3.868659 3.381955 3.382255 2.144898 4.270120 2.144390 4.269007 1.081645 2.473645 2.473032 0.000000 3.939432 3.221520 3.060181 3.876085 3.221639 3.056313 3.884636 2.519245 5.182098 5.844181 5.779000 7.052650 7.545396 7.067860 7.712951 3.179628 3.816204 3.883118 4.898367 3.837036 4.950848 3.963575 5.388682 5.615742 5.699118 6.368863 0.000000 4.282424 3.076086 2.836172 3.328524 4.106692 4.032754 4.958423 3.013777 5.466588 6.368112 5.696602 6.977518 7.241801 7.101968 7.754661 3.573035 3.640397 4.648621 4.753353 3.221713 5.562729 5.035179 5.613276 5.199338 6.476767 6.554619 1.634584 0.000000 5.444671 4.645451 4.271313 5.240107 4.648677 4.271024 5.254793 4.079420 6.731219 7.379588 7.308892 8.594509 9.046096 8.609168 9.264061 4.647048 5.138473 5.220876 6.078305 5.089211 6.148434 5.246459 6.537104 6.688912 6.804915 7.423790 1.561198 2.247041 0.000000 4.720786 4.088339 4.265913 4.488444 4.075488 4.247715 4.475756 3.075231 5.663563 6.219529 6.169082 7.257148 7.721638 7.049600 8.034407 2.936936 3.304195 3.365308 4.004456 3.570918 4.055248 3.680840 4.342602 4.683793 4.763891 5.196825 1.619507 2.303764 2.233843 0.000000 3.812727 3.115038 2.459614 3.954461 3.132566 2.482023 3.986369 2.984870 5.256792 5.976715 5.900527 7.287228 7.782705 7.520339 7.796236 4.170677 4.905072 4.969843 6.158059 4.742197 6.209913 4.867952 6.727240 6.866016 6.950030 7.761975 1.646073 2.316430 2.236457 3.264856 0.000000 4.276143 4.099880 4.016657 4.951159 3.069267 2.807253 3.341136 3.020905 5.433185 5.788118 6.330112 7.524997 8.201694 7.437877 8.044826 3.608239 4.631761 3.761214 5.569529 4.961532 4.870750 3.413851 5.676895 6.455645 5.355682 6.622579 1.632072 3.266447 2.246812 2.301809 2.314922 0.000000 0.4914177 0.2438002 0.2002313 1 -1512.32942649 0.7747 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.17D-13 1.01D-09 XBig12= 1.92D+02 5.86D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.17D-13 1.01D-09 XBig12= 3.07D+01 8.78D-01. 96 vectors produced by pass 2 Test12= 1.17D-13 1.01D-09 XBig12= 1.68D+00 2.70D-01. 96 vectors produced by pass 3 Test12= 1.17D-13 1.01D-09 XBig12= 4.03D-02 3.19D-02. 96 vectors produced by pass 4 Test12= 1.17D-13 1.01D-09 XBig12= 1.04D-03 5.34D-03. 96 vectors produced by pass 5 Test12= 1.17D-13 1.01D-09 XBig12= 2.13D-05 4.62D-04. 96 vectors produced by pass 6 Test12= 1.17D-13 1.01D-09 XBig12= 3.13D-07 4.09D-05. 87 vectors produced by pass 7 Test12= 1.17D-13 1.01D-09 XBig12= 3.37D-09 5.28D-06. 35 vectors produced by pass 8 Test12= 1.17D-13 1.01D-09 XBig12= 3.27D-11 5.08D-07. 3 vectors produced by pass 9 Test12= 1.17D-13 1.01D-09 XBig12= 3.09D-13 4.91D-08. 3 vectors produced by pass 10 Test12= 1.17D-13 1.01D-09 XBig12= 4.33D-15 4.01D-09. 1 vectors produced by pass 11 Test12= 1.17D-13 1.01D-09 XBig12= 1.03D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 801 with 99 vectors. Isotropic polarizability for W= 0.000000 189.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.529 31.274 203.273 0.629 20.795 184.271 206.728 0.415 199.870 0.193 2.450 207.957 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 C C H H C H H C C O O C H H H C C C C H C H C H H H S F F F F F 13 13 1 1 13 1 1 13 13 17 17 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 33 19 19 19 19 19 0.01455 -0.00795 0.00703 0.00036 -0.00796 0.00712 0.00034 0.11907 -0.01271 0.00569 -0.00118 -0.00053 -0.00000 0.00050 0.00036 -0.00184 -0.00056 -0.00064 0.00041 0.00013 0.00038 0.00014 -0.00029 -0.00005 -0.00005 0.00008 2.17153 0.05734 -0.00016 0.06428 0.06729 0.05692 16.35839 -8.93589 31.43717 1.60047 -8.94426 31.82837 1.54109 133.85453 -14.28391 -3.45016 0.71623 -0.59613 -0.00460 2.25551 1.59030 -2.07277 -0.62884 -0.71776 0.45951 0.57888 0.42417 0.62718 -0.32255 -0.21172 -0.20906 0.35865 745.86241 241.26479 -0.67623 270.46398 283.12600 239.49142 5.83708 -3.18855 11.21757 0.57109 -3.19154 11.35715 0.54990 47.76263 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