Gaussian 09 GINC-G4NODES2 G23BLIMBURG fluoride liberation TS ES64L-G09RevD.01 19-Mar-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 45 45 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FTS #p opt=(calcfc,noeigentest,ts,maxstep=3) freq=NoRaman b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=n,n-dimethylformamide) nosymm Int=Grid=UltraFine 283.1925031999999 0 1 AuxInfo=1/0/N:6,12,11,13,10,14,28,30,32,27,29,33,2,8,9,3,4,31,26,7,5;1/E:(3,4)(5,6)(7,8,9)(10,11,12);/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1;/rA:45nF0C3C3C3OCO1CC3C3C3C3C3C3HHHHHHHHHHHN4CCCCNCCHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;s8;s26;s27;s26;s29;s28s30;s31;s26s32;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s33;s33;/rC:-3.3789,-1.4648,.5982;-1.6402,-1.0488,.5424;-1.1431,-.8559,1.8473;-.6436,-2.0265,2.5297;-.1431,-1.7486,3.7843;.4259,-2.8574,4.4931;-.6041,-3.179,2.0902;-1.1292,.4705,2.5136;-1.6126,.07,-.4603;-.3873,.7274,-.6721;-.2719,1.7453,-1.6209;-1.383,2.1299,-2.377;-2.6029,1.4783,-2.1787;-2.7166,.4537,-1.234;-1.3983,-2.0208,.1232;1.2807,-3.2728,3.9516;-.315,-3.6458,4.6521;.7542,-2.455,5.4532;-1.0016,1.2905,1.8054;-.3503,.5322,3.2725;.4807,.433,-.0898;.6859,2.2369,-1.7672;-1.2973,2.9234,-3.1138;-3.4729,1.7638,-2.7636;-3.6612,-.0515,-1.0824;-2.427,.8742,3.278;-2.1488,2.1305,4.0649;-3.4769,2.6322,4.6908;-2.871,-.2035,4.2355;-4.0528,.3437,5.079;-4.5375,1.6255,4.545;-4.838,1.4556,3.1149;-3.5498,1.1545,2.307;-1.7131,2.8531,3.3728;-1.4057,1.8684,4.82;-3.8079,3.5517,4.2018;-3.3294,2.8445,5.7526;-2.006,-.4696,4.8409;-3.153,-1.0615,3.6266;-3.7432,.5003,6.1156;-4.8751,-.3757,5.0735;-5.3095,2.367,2.739;-5.5527,.6352,3.0123;-3.2266,2.0057,1.705;-3.6509,.2751,1.671; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3363809.1.iqtc06.q/Gau-115212.inp" -scrdir="/scratch/3363809.1.iqtc06.q/" nprocshared=16 mem=200GB #p opt=(calcfc,noeigentest,ts,maxstep=3) freq=NoRaman b3lyp/6-31+g(d,p 1/5=1,8=3,10=4,11=1,14=-1,18=20,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32201,71=2,72=148,74=-5,75=-5,124=41,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=148/2,8 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=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=3,10=4,11=1,14=-1,18=20,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32205,71=1,72=148,74=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=148/2,8 7/30=1/1,2,3,16 1/5=1,8=3,11=1,14=-1,18=20,26=4/3(-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 fluoride liberation TS 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 19 12 12 12 16 12 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 2 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 4 4 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 32 33 33 2 3 9 15 4 8 5 7 6 16 17 18 19 20 26 10 14 11 21 12 22 13 23 14 24 25 27 29 33 28 34 35 31 36 37 30 38 39 31 40 41 32 33 42 43 44 45 1.7886 1.4097 1.5026 1.0859 1.4441 1.4844 1.3791 1.2341 1.4338 1.0938 1.0936 1.0915 1.091 1.0892 1.5594 1.4066 1.4016 1.3964 1.0859 1.3979 1.0865 1.3971 1.0862 1.3983 1.0866 1.0819 1.5083 1.5084 1.5107 1.5516 1.0913 1.0913 1.4695 1.0928 1.0929 1.5516 1.0889 1.0892 1.4707 1.0931 1.0926 1.4711 1.5501 1.0929 1.0929 1.0915 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 1 1 1 3 3 9 2 2 4 3 3 5 4 5 5 5 16 16 17 3 3 3 19 19 20 2 2 10 9 9 11 10 10 12 11 11 13 12 12 14 9 9 13 8 8 8 27 27 29 26 26 26 28 28 34 27 27 27 31 31 36 26 26 26 30 30 38 29 29 29 31 31 40 28 28 30 31 31 31 33 33 42 26 26 26 32 32 44 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 26 20 26 26 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 27 29 33 29 33 33 28 34 35 34 35 35 31 36 37 36 37 37 30 38 39 38 39 39 31 40 41 40 41 41 30 32 32 33 42 43 42 43 43 32 44 45 44 45 45 110.2262 102.2312 91.1697 120.624 113.6579 113.8768 116.6479 122.7551 120.596 113.0821 126.858 120.037 115.9712 111.0494 111.1296 105.6088 109.1217 109.9082 109.9793 112.4151 111.717 116.3318 109.0363 102.764 103.8234 117.6736 123.9005 118.3632 120.9983 119.2713 119.7299 120.1569 119.6142 120.2289 119.2705 120.3372 120.3915 120.5726 120.0144 119.4126 120.6323 118.8461 120.5198 108.534 111.7863 110.5785 108.5574 108.5392 108.7707 108.775 107.111 106.6477 112.5481 112.4227 109.0302 110.8713 110.5384 109.8287 108.2691 109.08 108.1886 108.4966 107.0792 106.5112 112.8907 112.616 108.9025 111.1629 110.5074 109.77 108.2298 108.9067 108.1904 108.856 108.8397 108.6398 111.0629 109.0379 108.1511 109.9565 110.408 108.1511 108.5788 106.2086 107.1177 112.457 112.5692 109.5646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 1 1 9 9 15 15 1 1 3 3 15 15 2 2 8 8 2 2 2 4 4 4 3 7 4 4 4 3 3 3 19 19 19 20 20 20 2 2 14 14 2 2 10 10 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 8 8 8 29 29 29 33 33 33 8 8 8 27 27 27 33 33 33 8 8 8 27 27 27 29 29 29 26 26 26 34 34 34 35 35 35 27 27 36 36 37 37 26 26 26 38 38 38 39 39 39 29 29 40 40 41 41 28 28 28 30 30 30 31 31 31 42 42 42 43 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 8 8 5 5 6 6 6 26 26 26 26 26 26 26 26 26 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 26 19 20 26 6 6 16 17 18 27 29 33 27 29 33 27 29 33 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 28 34 35 28 34 35 28 34 35 30 38 39 30 38 39 30 38 39 32 44 45 32 44 45 32 44 45 31 36 37 31 36 37 31 36 37 30 32 30 32 30 32 31 40 41 31 40 41 31 40 41 28 32 28 32 28 32 33 42 43 33 42 43 26 44 45 26 44 45 26 44 45 88.4882 -91.1536 -152.7949 27.5633 -12.1826 168.1756 174.7247 -8.2086 52.0806 -130.8527 -88.4524 88.6143 178.3533 0.108 -1.9966 179.758 -31.4558 -154.4168 86.6308 148.9161 25.9552 -92.9973 -177.2368 1.1415 61.4777 -60.1925 -179.4214 170.9517 51.2501 -70.0966 -65.7939 174.5045 53.1578 47.7934 -71.9082 166.7451 177.7596 -1.9795 0.5263 -179.2128 -177.9481 2.5305 -0.9003 179.5783 0.1613 -179.9025 179.8992 -0.1646 -0.4805 179.8222 179.5837 -0.1137 0.1067 -179.6609 179.8039 0.0363 0.5954 -179.8912 -179.6356 -0.1222 173.3064 51.4077 -65.2172 -64.994 173.1073 56.4824 53.0786 -68.8201 174.5551 172.9417 50.8101 -65.5849 53.254 -68.8777 174.7274 -64.6717 173.1967 56.8017 176.1895 -62.6538 54.3739 -64.862 56.2947 173.3225 53.0752 174.2319 -68.7403 10.3908 -109.6831 131.0134 128.9212 8.8473 -110.4562 -107.4881 132.4379 13.1345 52.963 -65.2914 174.3808 56.1264 -68.1024 173.6432 10.1063 -110.0889 130.6617 128.6228 8.4276 -110.8219 -107.5397 132.2651 13.0156 -65.1546 53.2257 56.3804 174.7607 173.782 -67.8378 53.0419 -68.277 174.3402 -65.3487 173.3325 55.9497 10.4977 -106.7333 128.9205 131.2762 14.0452 -110.301 -109.4674 133.3016 8.9554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-02 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 533 RedAO= T EigKep= 2.29D-06 NBF= 533 NBsUse= 532 1.00D-06 EigRej= 9.47D-07 NBFU= 532 Berny optimization. saddle point Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02729 0.00077 0.00118 0.00299 0.00390 0.00497 0.00538 0.00746 0.01244 0.01534 0.01600 0.01765 0.01778 0.01947 0.02156 0.02351 0.02396 0.02409 0.02443 0.02559 0.02625 0.02840 0.02896 0.03066 0.03889 0.03917 0.04045 0.04196 0.04240 0.04320 0.04471 0.04582 0.04667 0.04791 0.04917 0.05049 0.05554 0.06001 0.06116 0.06877 0.06882 0.06948 0.07142 0.07450 0.07825 0.07867 0.07913 0.08093 0.08180 0.08302 0.08501 0.08645 0.08860 0.09287 0.10074 0.10248 0.10459 0.10616 0.10646 0.11056 0.11293 0.11525 0.11668 0.12208 0.12510 0.12746 0.14220 0.15566 0.18487 0.18562 0.18800 0.19244 0.19382 0.19489 0.19566 0.21154 0.21531 0.21843 0.22410 0.22569 0.23533 0.23766 0.24211 0.24680 0.25614 0.26924 0.27111 0.27844 0.28141 0.28212 0.29660 0.30569 0.31645 0.32364 0.33019 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0.00018 0.00019 0.00019 0.00020 0.00021 0.00021 0.00020 0.00021 0.00021 -0.00011 -0.00010 -0.00011 -0.00010 -0.00011 -0.00010 0.00018 0.00020 0.00020 0.00019 0.00020 0.00020 0.00019 0.00020 0.00020 -0.00010 -0.00012 -0.00011 -0.00012 -0.00010 -0.00012 -0.00010 -0.00010 -0.00011 -0.00008 -0.00008 -0.00009 0.00016 0.00016 0.00015 0.00017 0.00017 0.00016 0.00017 0.00017 0.00016 3.32885 2.66981 2.84217 2.05277 2.72559 2.80717 2.60113 2.33743 2.70966 2.06698 2.06682 2.06235 2.06253 2.05849 2.94175 2.65728 2.64517 2.63800 2.05305 2.64352 2.05306 2.63922 2.05262 2.64425 2.05334 2.04436 2.85192 2.84988 2.85163 2.93040 2.06167 2.06152 2.77916 2.06501 2.06490 2.93160 2.05703 2.05879 2.77988 2.06521 2.06484 2.78028 2.92893 2.06499 2.06541 2.06156 2.05815 1.94349 1.78871 1.60865 2.09155 1.97769 1.97956 2.03530 2.13898 2.10758 1.97490 2.21307 2.09483 2.02874 1.93925 1.93907 1.84279 1.90678 1.91766 1.91756 1.95551 1.95221 2.03302 1.90169 1.79925 1.80949 2.03977 2.17468 2.06872 2.11033 2.08309 2.08975 2.09687 2.08808 2.09823 2.08228 2.09978 2.10112 2.10354 2.09531 2.08433 2.10457 2.08014 2.09846 1.89313 1.95112 1.93146 1.89253 1.89481 1.89962 1.89916 1.86985 1.85924 1.96319 1.96170 1.90551 1.93540 1.92779 1.91564 1.88969 1.90295 1.89153 1.89496 1.86848 1.86068 1.96754 1.96363 1.90303 1.94021 1.92660 1.91540 1.88943 1.90026 1.89094 1.89955 1.89985 1.89576 1.93831 1.90286 1.88692 1.91634 1.92809 1.89033 1.89660 1.85537 1.86939 1.96162 1.96684 1.90831 1.55005 -1.64647 -2.64814 0.43853 -0.23512 2.85154 -2.95388 0.18227 1.16781 -1.97922 -1.24449 1.89167 3.05288 -0.05834 -0.03483 3.13712 -0.47851 -2.61979 1.58690 2.60593 0.46466 -1.61184 -3.11408 -0.00057 1.07294 -1.05386 -3.13195 3.00242 0.91660 -1.20394 -1.13201 3.06536 0.94482 0.85016 -1.23566 2.92699 3.14087 -0.00525 0.00436 3.14143 3.13652 -0.00071 -0.01059 3.13536 0.00402 -3.13979 -3.13303 0.00635 -0.00620 3.13828 3.13762 -0.00108 -0.00001 -3.14008 3.13869 -0.00138 0.00854 -3.13746 -3.13457 0.00262 3.02839 0.90160 -1.13601 -1.13262 3.02378 0.98616 0.92862 -1.19816 3.04741 3.02147 0.89267 -1.14213 0.93530 -1.19350 3.05488 -1.12289 3.03149 0.99669 3.07883 -1.08931 0.94940 -1.12855 0.98649 3.02520 0.92819 3.04324 -1.20124 0.17633 -1.91865 2.27993 2.24533 0.15034 -1.93426 -1.87860 2.30960 0.22499 0.92756 -1.13588 3.04512 0.98168 -1.18355 3.03620 0.16791 -1.92910 2.27110 2.23510 0.13809 -1.94490 -1.88725 2.29892 0.21593 -1.13225 0.93376 0.98665 3.05266 3.03884 -1.17833 0.92847 -1.18530 3.04640 -1.13735 3.03207 0.98058 0.17796 -1.87050 2.24694 2.28379 0.23533 -1.93042 -1.91565 2.31908 0.15333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000740 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.775576e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 4 4 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 32 33 33 2 3 9 15 4 8 5 7 6 16 17 18 19 20 26 10 14 11 21 12 22 13 23 14 24 25 27 29 33 28 34 35 31 36 37 30 38 39 31 40 41 32 33 42 43 44 45 1.7616 1.4128 1.504 1.0863 1.4423 1.4855 1.3765 1.2369 1.4339 1.0938 1.0937 1.0914 1.0914 1.0893 1.5567 1.4062 1.3998 1.396 1.0864 1.3989 1.0864 1.3966 1.0862 1.3993 1.0866 1.0818 1.5092 1.5081 1.509 1.5507 1.091 1.0909 1.4707 1.0928 1.0927 1.5513 1.0885 1.0895 1.471 1.0929 1.0927 1.4713 1.5499 1.0927 1.093 1.0909 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 1 1 1 3 3 9 2 2 4 3 3 5 4 5 5 5 16 16 17 3 3 3 19 19 20 2 2 10 9 9 11 10 10 12 11 11 13 12 12 14 9 9 13 8 8 8 27 27 29 26 26 26 28 28 34 27 27 27 31 31 36 26 26 26 30 30 38 29 29 29 31 31 40 28 28 30 31 31 31 33 33 42 26 26 26 32 32 44 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 26 20 26 26 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 27 29 33 29 33 33 28 34 35 34 35 35 31 36 37 36 37 37 30 38 39 38 39 39 31 40 41 40 41 41 30 32 32 33 42 43 42 43 43 32 44 45 44 45 45 111.3536 102.4848 92.168 119.8364 113.3144 113.4213 116.6146 122.5536 120.7558 113.1533 126.7993 120.0249 116.2385 111.1111 111.1 105.5841 109.2504 109.8743 109.868 112.0418 111.8543 116.4827 108.9591 103.089 103.677 116.8702 124.5998 118.5294 120.913 119.3523 119.7342 120.1417 119.6384 120.2198 119.3057 120.3086 120.3855 120.5241 120.0526 119.4232 120.583 119.1833 120.2332 108.4686 111.7906 110.6631 108.4346 108.5645 108.8406 108.814 107.1337 106.5273 112.4823 112.3974 109.1777 110.8907 110.4542 109.7581 108.2716 109.0301 108.3768 108.5739 107.0553 106.6091 112.7317 112.5079 109.0358 111.1664 110.3858 109.7447 108.257 108.8763 108.3428 108.8368 108.854 108.6191 111.0575 109.0252 108.1132 109.7984 110.471 108.3081 108.6678 106.3044 107.1079 112.3923 112.6924 109.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 1 1 9 9 15 15 1 1 3 3 15 15 2 2 8 8 2 2 2 4 4 4 3 7 4 4 4 3 3 3 19 19 19 20 20 20 2 2 14 14 2 2 10 10 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 8 8 8 29 29 29 33 33 33 8 8 8 27 27 27 33 33 33 8 8 8 27 27 27 29 29 29 26 26 26 34 34 34 35 35 35 27 27 36 36 37 37 26 26 26 38 38 38 39 39 39 29 29 40 40 41 41 28 28 28 30 30 30 31 31 31 42 42 42 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 8 8 5 5 6 6 6 26 26 26 26 26 26 26 26 26 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 26 19 20 26 6 6 16 17 18 27 29 33 27 29 33 27 29 33 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 28 34 35 28 34 35 28 34 35 30 38 39 30 38 39 30 38 39 32 44 45 32 44 45 32 44 45 31 36 37 31 36 37 31 36 37 30 32 30 32 30 32 31 40 41 31 40 41 31 40 41 28 32 28 32 28 32 33 42 43 33 42 43 26 44 45 26 44 45 26 44 88.8112 -94.3402 -151.7286 25.12 -13.4707 163.378 -169.2332 10.4574 66.9236 -113.3858 -71.2931 108.3975 174.9118 -3.3489 -1.9973 179.742 -27.4093 -150.0954 90.9289 149.3121 26.6259 -92.3497 -178.4249 -0.0334 61.4677 -60.3889 -179.4539 172.0286 52.5189 -68.9791 -64.8581 175.6323 54.1343 48.7122 -70.7974 167.7046 179.9603 -0.2997 0.2502 179.9902 179.7074 -0.0431 -0.6068 179.6427 0.2301 -179.8966 -179.509 0.3644 -0.3549 179.8106 179.7725 -0.062 -0.0008 -179.9133 179.8335 -0.079 0.4893 -179.7629 -179.5977 0.1501 173.519 51.6636 -65.0831 -64.8889 173.2557 56.509 53.2127 -68.6426 174.6107 173.1244 51.1534 -65.4317 53.5948 -68.3762 175.0386 -64.3312 173.6978 57.1127 176.4085 -62.4085 54.3998 -64.6572 56.5258 173.3341 53.1866 174.3696 -68.822 10.0928 -109.9416 130.6192 128.6366 8.6023 -110.8369 -107.6471 132.3186 12.8794 53.1516 -65.0753 174.4788 56.252 -67.8058 173.9673 9.6101 -110.5408 130.113 128.0509 7.9 -111.4462 -108.1425 131.7066 12.3604 -64.8673 53.5075 56.5369 174.9118 174.1185 -67.5067 53.2034 -67.9065 174.5518 -65.1605 173.7296 56.1879 10.1872 -107.1804 128.7313 130.8415 13.4739 -110.6143 -109.7684 132.864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0998290089 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 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 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1925031999999 AuxInfo=1/0/N:6,12,11,13,10,14,28,30,32,27,29,33,2,8,9,3,4,31,26,7,5;1/E:(3,4)(5,6)(7,8,9)(10,11,12);/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1;/rA:45nF0C3C3C3OCO1CC3C3C3C3C3C3HHHHHHHHHHHN4CCCCNCCHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;s8;s26;s27;s26;s29;s28s30;s31;s26s32;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s33;s33;/rC:-3.3789,-1.4648,.5982;-1.6402,-1.0488,.5424;-1.1431,-.8559,1.8473;-.6436,-2.0265,2.5297;-.1431,-1.7486,3.7843;.426,-2.8574,4.4931;-.6041,-3.179,2.0902;-1.1292,.4705,2.5136;-1.6126,.07,-.4603;-.3873,.7274,-.6721;-.2719,1.7453,-1.6209;-1.383,2.1299,-2.377;-2.6029,1.4783,-2.1787;-2.7166,.4537,-1.234;-1.3983,-2.0208,.1232;1.2807,-3.2728,3.9516;-.315,-3.6458,4.6521;.7542,-2.455,5.4532;-1.0017,1.2905,1.8054;-.3503,.5322,3.2725;.4807,.433,-.0898;.6859,2.2369,-1.7672;-1.2973,2.9234,-3.1138;-3.473,1.7638,-2.7636;-3.6612,-.0515,-1.0824;-2.427,.8742,3.278;-2.1488,2.1305,4.0649;-3.4769,2.6322,4.6908;-2.871,-.2035,4.2355;-4.0528,.3437,5.079;-4.5375,1.6255,4.545;-4.838,1.4556,3.115;-3.5498,1.1545,2.307;-1.7132,2.8531,3.3728;-1.4057,1.8684,4.82;-3.8079,3.5517,4.2018;-3.3294,2.8445,5.7526;-2.006,-.4696,4.8409;-3.153,-1.0615,3.6266;-3.7432,.5003,6.1156;-4.8751,-.3757,5.0735;-5.3095,2.3671,2.739;-5.5527,.6352,3.0123;-3.2266,2.0057,1.705;-3.6509,.2751,1.671; 0.000000 1.788647 0.000000 2.632452 1.409656 0.000000 3.395284 2.428692 1.444090 0.000000 4.549974 3.638848 2.355596 1.379088 0.000000 5.620172 4.811258 3.669867 2.385223 1.433750 0.000000 3.586684 2.829724 2.397142 1.234077 2.264649 2.634043 0.000000 3.532052 2.540675 1.484438 2.543839 2.740687 4.172724 3.711328 0.000000 2.568241 1.502604 2.530402 3.778154 4.845995 6.104230 4.251886 3.039463 0.000000 3.920360 2.489880 3.070106 4.230954 5.103884 6.339636 4.789284 3.281039 1.406586 0.000000 4.988312 3.789359 4.422028 5.620721 6.437449 7.684603 6.175109 4.410766 2.439543 1.396358 0.000000 5.075181 4.323535 5.178566 6.472871 7.385246 8.680066 6.981941 5.170693 2.823051 2.421839 1.397935 0.000000 4.120141 3.836303 4.877337 6.188008 7.212556 8.513808 6.626439 5.020479 2.432446 2.782556 2.411629 1.397104 0.000000 2.734352 2.563529 3.699420 4.961281 6.054486 7.323857 5.358177 4.070012 1.401617 2.411672 2.791838 2.427803 1.398252 0.000000 2.111343 1.085917 2.096393 2.522095 3.879923 4.808747 2.416926 3.463158 2.181276 3.034324 4.300506 4.845579 4.358171 3.114995 0.000000 6.018797 5.010073 4.017989 2.697789 2.092500 1.093795 2.650621 4.678455 6.245863 6.337375 7.658025 8.737054 8.673872 7.533657 4.837491 0.000000 5.529703 5.038844 4.041737 2.689698 2.093323 1.093592 2.619984 4.709538 6.451910 6.890307 8.271413 9.160067 8.840245 7.564354 4.932018 1.782133 0.000000 6.452423 5.641512 4.377112 3.268695 2.022199 1.091544 3.698472 4.554859 6.851789 6.996402 8.290889 9.322063 9.218818 8.076254 5.764636 1.789120 1.789732 0.000000 3.834107 2.734059 2.151495 3.414001 3.726838 5.144592 4.496196 1.091000 2.645042 2.613897 3.532594 4.282779 4.297907 3.588766 3.735255 5.535290 5.739525 5.515275 0.000000 4.506880 3.408323 2.141598 2.680404 2.346613 3.685292 3.903196 1.089196 3.967488 3.949620 5.042224 5.961223 5.973680 5.090607 4.187411 4.195164 4.399966 3.859837 1.775332 0.000000 4.355696 2.663428 2.837385 3.764995 4.489707 5.642048 4.356153 3.061249 2.156688 1.085900 2.152418 3.403577 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2.687978 3.846509 3.339235 2.099254 1.092743 2.177998 3.671055 4.445122 2.406106 3.637203 4.831058 4.154540 4.164311 3.627499 0.000000 4.059032 5.006482 4.800159 5.589480 5.934903 7.029889 6.300396 4.456530 5.398531 6.603370 7.363122 7.104562 6.004079 5.048569 5.832664 7.888908 6.886304 7.380114 4.766990 5.207618 7.124825 8.342521 7.931617 6.098570 4.309472 3.148904 3.865041 3.334937 3.072148 2.571480 2.087833 1.092967 2.186720 4.446077 4.690586 3.602043 4.163433 4.146998 3.017122 3.594976 2.390666 1.771725 0.000000 3.670995 3.639250 3.526062 4.838046 5.271262 6.670463 5.797914 2.719655 3.346057 4.192219 4.699092 4.495260 3.713828 3.056880 4.709555 7.290300 6.965791 7.038774 2.349835 3.595814 4.820978 5.591092 5.282758 4.058064 2.936391 2.095612 2.600220 3.067682 3.377655 3.850621 3.153006 2.209215 1.090928 2.408041 3.611761 3.003919 4.141069 4.176352 3.623244 4.691706 4.436215 2.347902 2.997166 0.000000 2.170610 2.721507 2.744761 3.852489 4.533333 5.816583 4.592360 2.664255 3.067876 4.287976 5.168536 5.113875 4.143749 2.979449 3.649019 6.454878 5.879966 6.366963 2.856148 3.673058 4.803440 6.151738 6.068744 4.563401 2.484003 2.104824 3.379957 3.836021 2.722693 3.428524 3.296177 2.211539 1.089126 3.645174 4.179756 4.147867 4.832208 3.649955 2.425484 4.448249 3.664034 2.875902 2.357529 1.778536 0.000000 0.3338849 0.2417875 0.1708241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 530 530 530 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 533 RedAO= T EigKep= 1.10D-06 NBF= 533 NBsUse= 533 1.00D-06 EigRej= -1.00D+00 NBFU= 533 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 530 530 530 530 530 MxSgAt= 45 MxSgA2= 45. 1 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 26843544614 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=10202436763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 142311 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 3.69D-14 1.00D-09 XBig12= 3.23D-01 1.83D-01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.69D-14 1.00D-09 XBig12= 1.78D-02 3.33D-02. 132 vectors produced by pass 2 Test12= 3.69D-14 1.00D-09 XBig12= 2.51D-04 2.14D-03. 132 vectors produced by pass 3 Test12= 3.69D-14 1.00D-09 XBig12= 1.25D-06 1.03D-04. 132 vectors produced by pass 4 Test12= 3.69D-14 1.00D-09 XBig12= 2.55D-09 4.78D-06. 105 vectors produced by pass 5 Test12= 3.69D-14 1.00D-09 XBig12= 3.69D-12 1.18D-07. 33 vectors produced by pass 6 Test12= 3.69D-14 1.00D-09 XBig12= 8.95D-15 9.38D-09. 10 vectors produced by pass 7 Test12= 3.69D-14 1.00D-09 XBig12= 6.51D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 808 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 328.668 5.387 318.498 33.279 -35.404 321.096 4.19563916e-01 4.50107023e+00 3.27338978e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 9 6 6 6 8 6 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 7 6 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002706242 -0.001773845 -0.000493417 0.003651583 0.001246828 0.001135716 -0.000714050 -0.000911553 -0.001323757 0.000386106 0.002369443 0.002374720 -0.000429868 -0.000473646 -0.001976567 0.000142045 -0.000141483 0.000282068 -0.000134984 -0.002177435 -0.000942418 -0.000708873 0.001754895 0.001091576 -0.000275536 0.000010796 -0.000087963 0.000167383 -0.000295813 0.000101733 0.000080832 -0.000123891 -0.000056327 -0.000008659 -0.000013005 -0.000043117 -0.000341269 -0.000043339 -0.000278920 0.000290305 -0.000173197 0.000098832 -0.000029672 -0.000056043 -0.000123216 0.000159892 0.000096759 0.000044350 -0.000032372 0.000067103 0.000219892 -0.000062733 -0.000114083 -0.000099134 0.000140651 -0.000178453 0.000194000 -0.000091203 0.000170104 -0.000177285 0.000018944 0.000249075 0.000045016 -0.000039544 0.000025674 0.000075181 -0.000048380 0.000031218 0.000046380 -0.000040907 0.000062430 0.000044065 -0.000183870 0.000390027 -0.000130779 0.000381654 -0.000898497 -0.000745167 0.000404247 0.000516656 0.000351868 0.000513917 0.000511582 0.000019321 0.000336609 0.000163078 0.000148407 0.000138371 -0.000305852 0.000262315 -0.000509850 -0.000275708 0.000026287 -0.000138999 0.000019724 -0.000300322 0.000142567 0.000258277 -0.000215115 -0.000308921 -0.000016315 0.000079990 -0.000283292 -0.000112302 -0.000048653 0.000134586 -0.000079664 -0.000202378 0.000207964 -0.000235952 -0.000049638 -0.000248993 0.000256163 0.000234464 -0.000363812 0.000000317 0.000147707 0.000263878 -0.000015245 -0.000201580 0.000019351 -0.000123791 -0.000162052 0.000280625 0.000047347 -0.000088413 -0.000007753 -0.000173800 0.000090541 -0.000028251 0.000046731 0.000184665 -0.000123478 0.000418686 0.000447126 0.003651583 0.000679352 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1021.58877681362 -1021.58877797347 -0.000001159846 -1021.58877798035 -0.000000006882 -1021.58877798489 -0.000000004539 -1021.58877798565 -0.000000000761 -1021.58877798588 -0.000000000227 -1021.58877798587 0.000000000006 -1021.58877798579 0.000000000084 -1021.58877798572 0.000000000065 -1021.58877798592 -0.000000000198 -1021.58877798576 0.000000000159 -1021.58877798564 0.000000000120 -1021.58877798565 -0.000000000004 -1021.58877798572 -0.000000000077 -1021.58877798580 -0.000000000077 -1021.58877799 15 1.012010061561e+03 -6.283671522996e+03 2.297301711945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=10203287926. IVT= 870025 IEndB= 870025 NGot= 26843545600 MDV= 16716394060 LenX= 16716394060 LenY= 16716109438 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 142311 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT110196.800S 2025-03-19T09:01:25.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 26 27 28 29 30 31 32 33 F C C C O C O C C C C C C C N C C C C N C C -0.538575 0.222307 -0.355786 0.652691 -0.297100 0.322331 -0.570111 -0.022692 -0.104816 -0.176338 0.036980 -0.021993 0.094870 0.267205 -0.408673 0.407052 0.021797 0.538752 -0.116964 -0.251510 -0.026630 0.327204 0.00000 -10.29108 -10.23754 -10.22952 -10.22637 -10.22514 -10.22420 -10.22120 -10.21584 -10.21464 -10.21383 -10.20221 -10.19264 -10.19163 -10.19126 -10.19094 -10.18755 -10.16304 -1.07728 -1.06337 -1.01268 -0.98512 -0.92610 -0.85926 -0.80485 -0.77846 -0.77696 -0.75598 -0.74447 -0.71286 -0.69975 -0.66093 -0.65968 -0.64942 -0.62089 -0.60277 -0.57576 -0.53934 -0.53156 -0.52536 -0.52435 -0.52276 -0.50139 -0.49028 -0.46482 -0.45962 -0.45248 -0.44852 -0.44129 -0.43580 -0.42519 -0.42310 -0.42125 -0.41950 -0.41643 -0.41111 -0.40802 -0.39865 -0.39335 -0.38657 -0.38016 -0.37526 -0.36649 -0.36012 -0.34511 -0.34261 -0.34093 -0.33753 -0.33579 -0.33257 -0.31774 -0.31100 -0.28641 -0.25948 -0.25529 -0.24803 -0.23279 -0.20252 -0.01547 -0.01134 -0.00137 0.00581 0.01416 0.01544 0.02384 0.02931 0.03179 0.03392 0.03738 0.03909 0.03999 0.04813 0.05105 0.05454 0.05842 0.06256 0.06652 0.07046 0.07728 0.07921 0.08195 0.08587 0.09154 0.09568 0.09795 0.10130 0.10693 0.11007 0.11269 0.11834 0.12133 0.12346 0.12559 0.12926 0.13330 0.13675 0.13838 0.14196 0.14782 0.14891 0.15421 0.15458 0.15773 0.16040 0.16376 0.16494 0.16777 0.17404 0.17896 0.18208 0.18559 0.18688 0.18837 0.18995 0.19371 0.19606 0.19761 0.20418 0.20555 0.20857 0.21210 0.21447 0.21600 0.22143 0.22241 0.22504 0.23117 0.23249 0.23518 0.24229 0.24283 0.24411 0.24707 0.24842 0.25363 0.25538 0.26192 0.26563 0.26803 0.26992 0.27333 0.27709 0.27966 0.28254 0.28555 0.28582 0.28897 0.29370 0.29684 0.29866 0.30229 0.30584 0.30684 0.31139 0.31656 0.31941 0.32281 0.32728 0.33004 0.33248 0.33550 0.33742 0.34761 0.34964 0.35220 0.35497 0.35934 0.36305 0.36858 0.37051 0.38006 0.38090 0.38276 0.39186 0.39718 0.40338 0.40954 0.41522 0.41882 0.42301 0.43015 0.43837 0.44722 0.45474 0.46437 0.46786 0.48161 0.49807 0.50069 0.51610 0.52137 0.53337 0.56144 0.57075 0.57235 0.60856 0.62935 0.65774 0.67554 0.67593 0.68409 0.68915 0.69473 0.69940 0.71044 0.71478 0.71828 0.72809 0.73286 0.73769 0.74561 0.75086 0.75722 0.76779 0.76879 0.78146 0.78733 0.79887 0.80288 0.80753 0.81824 0.82908 0.83687 0.83892 0.84469 0.85645 0.86247 0.87127 0.88059 0.88961 0.89859 0.90050 0.91077 0.91663 0.92181 0.93171 0.93378 0.93873 0.94914 0.95256 0.95408 0.95889 0.96972 0.97391 0.97532 0.98388 0.99596 1.00211 1.00693 1.00929 1.02609 1.02791 1.03560 1.04313 1.05170 1.07640 1.08200 1.08993 1.10437 1.10563 1.11810 1.11956 1.12327 1.13681 1.14595 1.16054 1.16230 1.16881 1.18488 1.19564 1.19831 1.21272 1.23343 1.23980 1.25075 1.25497 1.26597 1.27317 1.27588 1.28472 1.29091 1.31005 1.33380 1.33770 1.34349 1.35366 1.37235 1.38631 1.39129 1.40219 1.40965 1.42009 1.42144 1.43130 1.43365 1.43585 1.44145 1.45402 1.47615 1.48142 1.49294 1.50544 1.51872 1.52503 1.53494 1.54698 1.55502 1.57165 1.57759 1.60443 1.61793 1.65656 1.66809 1.67913 1.70948 1.72512 1.73808 1.75694 1.77188 1.77954 1.78824 1.79824 1.81115 1.81926 1.82287 1.82701 1.83535 1.84733 1.85543 1.85966 1.87382 1.88442 1.89042 1.89644 1.90988 1.91684 1.92646 1.93385 1.93912 1.94104 1.94804 1.95004 1.95349 1.96170 1.98194 1.98935 1.99591 1.99838 2.00187 2.00738 2.01687 2.02267 2.02370 2.03171 2.03953 2.04240 2.04613 2.04732 2.05904 2.07258 2.07557 2.08255 2.09550 2.09645 2.10361 2.11538 2.12034 2.12579 2.14806 2.15386 2.16164 2.18553 2.19348 2.22172 2.22824 2.24146 2.25277 2.25972 2.28061 2.28416 2.29252 2.31189 2.31527 2.32695 2.34793 2.36292 2.36749 2.37930 2.38790 2.39840 2.40408 2.41365 2.42084 2.42996 2.44178 2.45383 2.46647 2.46701 2.47666 2.47900 2.49654 2.49897 2.50867 2.51041 2.52393 2.53470 2.54024 2.54801 2.55896 2.56434 2.57364 2.57623 2.58479 2.59296 2.60172 2.60688 2.61516 2.61753 2.64746 2.64889 2.65197 2.65910 2.66209 2.67673 2.67934 2.68925 2.71575 2.72261 2.73102 2.74250 2.75450 2.76671 2.77096 2.80058 2.80423 2.80767 2.83031 2.83765 2.84645 2.85949 2.86784 2.87269 2.87374 2.87960 2.88959 2.91209 2.91518 2.95433 2.96968 3.00727 3.01373 3.02829 3.03209 3.06206 3.07513 3.10010 3.11958 3.12019 3.12461 3.15793 3.21415 3.26135 3.26918 3.28230 3.28786 3.30549 3.31086 3.32362 3.33700 3.36483 3.39606 3.41273 3.42389 3.45027 3.45230 3.46028 3.46428 3.49586 3.50361 3.51001 3.52502 3.54959 3.56944 3.58842 3.60484 3.62468 3.90319 4.16246 4.33278 4.36143 4.37319 4.45666 4.46599 4.52647 4.54047 4.55617 4.56736 4.61335 4.64056 4.67312 4.67903 4.75628 4.77112 4.80627 4.88885 4.91437 4.95619 4.99603 6.65642 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F C C C O C O C C C C C C C H H H H H H H H H H H N C C C C N C C H H H H H H H H H H H H -0.528119 0.378780 -0.566335 0.853977 -0.293305 -0.163804 -0.572371 -0.512371 -0.504310 -0.200591 -0.184439 -0.083097 -0.229645 0.311724 0.165779 0.158959 0.160200 0.156625 0.184880 0.194124 0.150265 0.157402 0.155006 0.153406 0.157493 -0.398844 0.019848 -0.339513 0.118869 -0.455316 -0.249232 -0.362638 -0.149005 0.204711 0.206799 0.175330 0.177559 0.212223 0.208648 0.174518 0.177354 0.176530 0.174381 0.200662 0.226885 0.00000 2.21215224e-01 4.62488358e+00 3.39394630e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5623 11.7553 8.6266 14.5918 -134.2471 -142.0810 -87.2202 -24.1915 -15.9412 11.9041 -13.0644 -20.8983 33.9626 -24.1915 -15.9412 11.9041 846.6933 24.6346 -531.9965 284.0883 29.1392 -238.9839 215.8635 0.5747 -246.5734 -16.3129 -5661.5137 -2567.5790 -6496.4476 558.8673 2133.9012 485.3720 268.0180 1772.3046 53.7249 -1335.0025 -2192.2804 -1459.5324 -65.9930 657.3262 210.5195 0 -1021.588778 3.65E-9 2.124E-6 -9.7130273,-15.5373447,25.2503719,-17.9857652,-11.8518687,8.8504263 C01 [X(C17H23F1N2O2)] 0.2212152 4.6248836 3.3939463 0.000000885 -0.000002117 -0.000001847 -0.000000101 0.000001882 0.000001420 0.000005347 0.000002055 -0.000002070 0.000000968 0.000001605 0.000000233 0.000002861 0.000002016 -0.000000394 0.000002022 0.000001712 -0.000000311 0.000005293 0.000002520 -0.000001150 -0.000000483 0.000000703 0.000001589 0.000002008 0.000000301 -0.000001493 0.000001228 0.000004755 0.000000663 0.000000388 0.000003867 0.000000992 -0.000000095 0.000003124 0.000001373 -0.000000149 0.000001013 0.000000709 0.000001636 0.000000500 -0.000001819 0.000004032 0.000002025 -0.000001231 0.000003603 0.000003192 -0.000000018 0.000003568 0.000000697 -0.000001249 0.000001620 0.000001770 0.000000032 0.000000106 0.000001772 0.000002132 -0.000001806 0.000000957 0.000001977 0.000001305 0.000004172 0.000000355 0.000000017 0.000005476 0.000001940 -0.000000810 0.000003454 0.000001631 -0.000000025 0.000000527 0.000000381 0.000001261 -0.000000166 -0.000000907 -0.000001985 -0.000001011 -0.000000515 -0.000002547 -0.000000755 0.000001277 -0.000003107 -0.000003696 0.000000907 -0.000000046 -0.000000989 -0.000000647 -0.000001406 -0.000003955 -0.000000774 -0.000002465 -0.000003703 -0.000000748 -0.000001751 -0.000003350 -0.000000468 -0.000000843 -0.000002439 0.000000845 -0.000002831 0.000000099 0.000001940 -0.000003384 -0.000001216 0.000000733 -0.000004404 -0.000003287 0.000000508 -0.000004332 -0.000002689 0.000000357 0.000000103 -0.000001478 -0.000000302 0.000000694 -0.000001792 -0.000001063 -0.000001573 -0.000002860 -0.000000819 0.000000021 -0.000004542 -0.000001271 -0.000002990 -0.000004371 -0.000000818 -0.000000182 -0.000004418 -0.000000609 -0.000001169 0.000000371 -0.000000928 -0.000000483 -0.000001731 -0.000000542 283.1925031999999 AuxInfo=1/0/N:6,12,11,13,10,14,28,30,32,27,29,33,2,8,9,3,4,31,26,7,5;1/E:(3,4)(5,6)(7,8,9)(10,11,12);/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1;/rA:45nF0C3C3C3OCO1CC3C3C3C3C3C3HHHHHHHHHHHN4CCCCNCCHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;s8;s26;s27;s26;s29;s28s30;s31;s26s32;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s33;s33;/rC:-3.3052,-1.5585,.4594;-1.6122,-1.0741,.5093;-1.1757,-.8657,1.8367;-.6486,-2.0146,2.5314;-.1431,-1.7101,3.7749;.4306,-2.7993,4.5101;-.5915,-3.1751,2.1073;-1.1831,.4734,2.4796;-1.5688,.0585,-.4793;-.2969,.5269,-.8537;-.1584,1.5743,-1.7662;-1.2923,2.1783,-2.3197;-2.5592,1.7173,-1.9551;-2.6972,.6625,-1.0461;-1.2857,-2.023,.0933;1.284,-3.2282,3.9771;-.3098,-3.5828,4.695;.762,-2.3712,5.4577;-1.0845,1.2788,1.7496;-.3927,.5707,3.2229;.588,.0679,-.4218;.8344,1.9187,-2.0421;-1.1877,2.9955,-3.0276;-3.4481,2.1767,-2.3787;-3.6808,.3066,-.77;-2.4726,.8613,3.2606;-2.2151,2.1533,3.9969;-3.5404,2.6332,4.6434;-2.8557,-.1935,4.268;-4.0373,.3417,5.1188;-4.574,1.5905,4.5564;-4.9034,1.3646,3.1405;-3.627,1.0711,2.3117;-1.8241,2.8657,3.269;-1.4443,1.9394,4.7387;-3.9115,3.5267,4.1354;-3.3707,2.8798,5.6943;-1.9691,-.4028,4.8639;-3.1207,-1.0848,3.7001;-3.7101,.54,6.1425;-4.836,-.4033,5.1513;-5.4053,2.2514,2.7456;-5.5982,.5229,3.0834;-3.3473,1.9072,1.6691;-3.7153,.1676,1.7099; Gaussian 09 GINC-G4NODES2 G23BLIMBURG fluoride liberation TS ES64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1925031999999 AuxInfo=1/0/N:6,12,11,13,10,14,28,30,32,27,29,33,2,8,9,3,4,31,26,7,5;1/E:(3,4)(5,6)(7,8,9)(10,11,12);/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1;/rA:45nF0C3C3C3OCO1CC3C3C3C3C3C3HHHHHHHHHHHN4CCCCNCCHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;s8;s26;s27;s26;s29;s28s30;s31;s26s32;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s33;s33;/rC:-3.3051,-1.5585,.4594;-1.6122,-1.0741,.5093;-1.1757,-.8657,1.8367;-.6486,-2.0146,2.5314;-.1431,-1.7101,3.7749;.4306,-2.7993,4.5101;-.5915,-3.1751,2.1073;-1.1831,.4734,2.4796;-1.5688,.0585,-.4793;-.2969,.5269,-.8537;-.1584,1.5743,-1.7662;-1.2923,2.1783,-2.3197;-2.5592,1.7173,-1.9551;-2.6972,.6625,-1.0461;-1.2857,-2.023,.0933;1.284,-3.2282,3.9771;-.3098,-3.5828,4.695;.762,-2.3712,5.4577;-1.0845,1.2788,1.7496;-.3927,.5707,3.2229;.588,.0679,-.4218;.8344,1.9187,-2.0421;-1.1877,2.9955,-3.0276;-3.4481,2.1767,-2.3787;-3.6808,.3066,-.77;-2.4726,.8613,3.2606;-2.2151,2.1533,3.9969;-3.5404,2.6332,4.6434;-2.8557,-.1935,4.268;-4.0373,.3417,5.1188;-4.574,1.5905,4.5564;-4.9034,1.3646,3.1405;-3.627,1.0711,2.3117;-1.8241,2.8657,3.269;-1.4443,1.9394,4.7387;-3.9115,3.5267,4.1354;-3.3707,2.8798,5.6943;-1.9691,-.4028,4.8639;-3.1207,-1.0848,3.7001;-3.7101,.54,6.1425;-4.836,-.4033,5.1513;-5.4053,2.2514,2.7456;-5.5982,.5229,3.0834;-3.3473,1.9072,1.6691;-3.7153,.1676,1.7099; fluoride liberation TS Redundant internal coordinates found in file. 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 19 12 12 12 16 12 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 2 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -6.7500000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3363809.1.iqtc06.q/Gau-115213.chk" 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 4 4 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 32 33 33 2 3 9 15 4 8 5 7 6 16 17 18 19 20 26 10 14 11 21 12 22 13 23 14 24 25 27 29 33 28 34 35 31 36 37 30 38 39 31 40 41 32 33 42 43 44 45 1.7616 1.4128 1.504 1.0863 1.4423 1.4855 1.3765 1.2369 1.4339 1.0938 1.0937 1.0914 1.0914 1.0893 1.5567 1.4062 1.3998 1.396 1.0864 1.3989 1.0864 1.3966 1.0862 1.3993 1.0866 1.0818 1.5092 1.5081 1.509 1.5507 1.091 1.0909 1.4707 1.0928 1.0927 1.5513 1.0885 1.0895 1.471 1.0929 1.0927 1.4713 1.5499 1.0927 1.093 1.0909 1.0891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 1 1 1 3 3 9 2 2 4 3 3 5 4 5 5 5 16 16 17 3 3 3 19 19 20 2 2 10 9 9 11 10 10 12 11 11 13 12 12 14 9 9 13 8 8 8 27 27 29 26 26 26 28 28 34 27 27 27 31 31 36 26 26 26 30 30 38 29 29 29 31 31 40 28 28 30 31 31 31 33 33 42 26 26 26 32 32 44 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 26 20 26 26 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 27 29 33 29 33 33 28 34 35 34 35 35 31 36 37 36 37 37 30 38 39 38 39 39 31 40 41 40 41 41 30 32 32 33 42 43 42 43 43 32 44 45 44 45 45 111.3536 102.4848 92.168 119.8364 113.3144 113.4213 116.6146 122.5536 120.7558 113.1533 126.7993 120.0249 116.2385 111.1111 111.1 105.5841 109.2504 109.8743 109.868 112.0418 111.8543 116.4827 108.9591 103.089 103.677 116.8702 124.5998 118.5294 120.913 119.3523 119.7342 120.1417 119.6384 120.2198 119.3057 120.3086 120.3855 120.5241 120.0526 119.4232 120.583 119.1833 120.2332 108.4686 111.7906 110.6631 108.4346 108.5645 108.8406 108.814 107.1337 106.5273 112.4823 112.3974 109.1777 110.8907 110.4542 109.7581 108.2716 109.0301 108.3768 108.5739 107.0553 106.6091 112.7317 112.5079 109.0358 111.1664 110.3858 109.7447 108.257 108.8763 108.3428 108.8368 108.854 108.6191 111.0575 109.0252 108.1132 109.7984 110.471 108.3081 108.6678 106.3044 107.1079 112.3923 112.6924 109.3374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 1 1 9 9 15 15 1 1 3 3 15 15 2 2 8 8 2 2 2 4 4 4 3 7 4 4 4 3 3 3 19 19 19 20 20 20 2 2 14 14 2 2 10 10 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 8 8 8 29 29 29 33 33 33 8 8 8 27 27 27 33 33 33 8 8 8 27 27 27 29 29 29 26 26 26 34 34 34 35 35 35 27 27 36 36 37 37 26 26 26 38 38 38 39 39 39 29 29 40 40 41 41 28 28 28 30 30 30 31 31 31 42 42 42 43 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 8 8 5 5 6 6 6 26 26 26 26 26 26 26 26 26 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 26 19 20 26 6 6 16 17 18 27 29 33 27 29 33 27 29 33 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 28 34 35 28 34 35 28 34 35 30 38 39 30 38 39 30 38 39 32 44 45 32 44 45 32 44 45 31 36 37 31 36 37 31 36 37 30 32 30 32 30 32 31 40 41 31 40 41 31 40 41 28 32 28 32 28 32 33 42 43 33 42 43 26 44 45 26 44 45 26 44 45 88.8112 -94.3402 -151.7286 25.12 -13.4707 163.378 -169.2332 10.4574 66.9236 -113.3858 -71.2931 108.3975 174.9118 -3.3489 -1.9973 179.742 -27.4093 -150.0954 90.9289 149.3121 26.6259 -92.3497 -178.4249 -0.0334 61.4677 -60.3889 -179.4539 172.0286 52.5189 -68.9791 -64.8581 175.6323 54.1343 48.7122 -70.7974 167.7046 179.9603 -0.2997 0.2502 179.9902 179.7074 -0.0431 -0.6068 179.6427 0.2301 -179.8966 -179.509 0.3644 -0.3549 179.8106 179.7725 -0.062 -0.0008 -179.9133 179.8335 -0.079 0.4893 -179.7629 -179.5977 0.1501 173.519 51.6636 -65.0831 -64.8889 173.2557 56.509 53.2127 -68.6426 174.6107 173.1244 51.1534 -65.4317 53.5948 -68.3762 175.0386 -64.3312 173.6978 57.1127 176.4085 -62.4085 54.3998 -64.6572 56.5258 173.3341 53.1866 174.3696 -68.822 10.0928 -109.9416 130.6192 128.6366 8.6023 -110.8369 -107.6471 132.3186 12.8794 53.1516 -65.0753 174.4788 56.252 -67.8058 173.9673 9.6101 -110.5408 130.113 128.0509 7.9 -111.4462 -108.1425 131.7066 12.3604 -64.8673 53.5075 56.5369 174.9118 174.1185 -67.5067 53.2034 -67.9065 174.5518 -65.1605 173.7296 56.1879 10.1872 -107.1804 128.7313 130.8415 13.4739 -110.6143 -109.7684 132.864 8.7758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-02 1.00e-07 1.00e-07 2 2 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. -0.02294 0.00055 0.00072 0.00267 0.00307 0.00500 0.00538 0.00671 0.01181 0.01383 0.01602 0.01744 0.01769 0.01884 0.02102 0.02347 0.02377 0.02395 0.02433 0.02529 0.02603 0.02745 0.02838 0.02892 0.03893 0.03924 0.04033 0.04187 0.04252 0.04319 0.04467 0.04587 0.04649 0.04773 0.04934 0.05015 0.05700 0.06028 0.06170 0.06884 0.06889 0.07007 0.07081 0.07424 0.07828 0.07859 0.07921 0.08100 0.08203 0.08295 0.08506 0.08639 0.08891 0.09286 0.10064 0.10182 0.10397 0.10579 0.10615 0.11021 0.11278 0.11525 0.11566 0.12209 0.12534 0.12726 0.13983 0.15238 0.17965 0.18462 0.18782 0.19162 0.19380 0.19432 0.19537 0.21143 0.21498 0.21885 0.22474 0.22580 0.23364 0.23466 0.23836 0.24182 0.25362 0.26625 0.27028 0.27793 0.28049 0.28248 0.29274 0.29458 0.30528 0.32325 0.32563 0.33756 0.33821 0.33883 0.33914 0.33927 0.34365 0.34449 0.34575 0.34604 0.34614 0.34661 0.34902 0.34982 0.35061 0.35135 0.35259 0.35553 0.35768 0.35881 0.35952 0.36020 0.36170 0.36867 0.37639 0.40973 0.42260 0.43007 0.44585 0.46451 0.46551 0.46645 0.50108 0.50840 0.74697 R1 D12 D11 A3 D6 1 -0.87184 0.18511 0.17658 0.17010 -0.16099 D5 R2 D3 D4 D9 Angle between quadratic step and forces= 82.65 degrees. 1 2 0.00034690 0.00000006 0.00000004 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.32888 2.66980 2.84217 2.05277 2.72559 2.80717 2.60113 2.33743 2.70966 2.06698 2.06682 2.06235 2.06252 2.05849 2.94175 2.65728 2.64517 2.63800 2.05305 2.64353 2.05306 2.63922 2.05262 2.64425 2.05334 2.04436 2.85191 2.84988 2.85163 2.93041 2.06167 2.06152 2.77915 2.06501 2.06490 2.93161 2.05703 2.05879 2.77987 2.06521 2.06484 2.78028 2.92893 2.06499 2.06541 2.06156 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2.09156 1.97769 1.97955 2.03531 2.13899 2.10756 1.97490 2.21307 2.09482 2.02875 1.93925 1.93907 1.84279 1.90678 1.91766 1.91756 1.95553 1.95220 2.03302 1.90169 1.79924 1.80949 2.03979 2.17466 2.06872 2.11033 2.08309 2.08975 2.09687 2.08808 2.09823 2.08228 2.09978 2.10112 2.10354 2.09531 2.08433 2.10457 2.08014 2.09847 1.89312 1.95112 1.93146 1.89253 1.89482 1.89962 1.89916 1.86986 1.85924 1.96319 1.96170 1.90551 1.93540 1.92780 1.91564 1.88969 1.90295 1.89153 1.89496 1.86848 1.86068 1.96754 1.96363 1.90303 1.94021 1.92660 1.91540 1.88943 1.90027 1.89094 1.89954 1.89985 1.89576 1.93831 1.90287 1.88692 1.91634 1.92809 1.89033 1.89660 1.85537 1.86939 1.96162 1.96683 1.90832 1.55002 -1.64643 -2.64816 0.43858 -0.23514 2.85159 -2.95417 0.18194 1.16753 -1.97955 -1.24477 1.89134 3.05296 -0.05826 -0.03483 3.13713 -0.47865 -2.61992 1.58678 2.60587 0.46460 -1.61189 -3.11403 -0.00052 1.07301 -1.05380 -3.13189 3.00229 0.91647 -1.20408 -1.13212 3.06525 0.94470 0.85004 -1.23577 2.92687 3.14081 -0.00530 0.00436 3.14143 3.13658 -0.00065 -0.01058 3.13538 0.00403 -3.13978 -3.13303 0.00634 -0.00620 3.13828 3.13762 -0.00108 -0.00002 -3.14008 3.13869 -0.00138 0.00854 -3.13747 -3.13457 0.00261 3.02835 0.90156 -1.13605 -1.13266 3.02374 0.98613 0.92859 -1.19820 3.04737 3.02143 0.89263 -1.14217 0.93526 -1.19354 3.05485 -1.12293 3.03146 0.99666 3.07881 -1.08933 0.94939 -1.12858 0.98647 3.02519 0.92816 3.04321 -1.20125 0.17639 -1.91859 2.27999 2.24539 0.15041 -1.93420 -1.87854 2.30966 0.22506 0.92752 -1.13591 3.04508 0.98165 -1.18358 3.03617 0.16797 -1.92905 2.27115 2.23516 0.13814 -1.94484 -1.88720 2.29898 0.21599 -1.13228 0.93373 0.98662 3.05263 3.03881 -1.17837 0.92844 -1.18533 3.04637 -1.13737 3.03204 0.98055 0.17801 -1.87045 2.24697 2.28384 0.23539 -1.93038 -1.91560 2.31913 0.15337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001550 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.661593e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 4 4 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 32 33 33 2 3 9 15 4 8 5 7 6 16 17 18 19 20 26 10 14 11 21 12 22 13 23 14 24 25 27 29 33 28 34 35 31 36 37 30 38 39 31 40 41 32 33 42 43 44 45 1.7616 1.4128 1.504 1.0863 1.4423 1.4855 1.3765 1.2369 1.4339 1.0938 1.0937 1.0914 1.0914 1.0893 1.5567 1.4062 1.3998 1.396 1.0864 1.3989 1.0864 1.3966 1.0862 1.3993 1.0866 1.0818 1.5092 1.5081 1.509 1.5507 1.091 1.0909 1.4707 1.0928 1.0927 1.5513 1.0885 1.0895 1.471 1.0929 1.0927 1.4713 1.5499 1.0927 1.093 1.0909 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 1 1 1 3 3 9 2 2 4 3 3 5 4 5 5 5 16 16 17 3 3 3 19 19 20 2 2 10 9 9 11 10 10 12 11 11 13 12 12 14 9 9 13 8 8 8 27 27 29 26 26 26 28 28 34 27 27 27 31 31 36 26 26 26 30 30 38 29 29 29 31 31 40 28 28 30 31 31 31 33 33 42 26 26 26 32 32 44 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 26 20 26 26 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 27 29 33 29 33 33 28 34 35 34 35 35 31 36 37 36 37 37 30 38 39 38 39 39 31 40 41 40 41 41 30 32 32 33 42 43 42 43 43 32 44 45 44 45 45 111.3536 102.4848 92.168 119.8364 113.3144 113.4213 116.6146 122.5536 120.7558 113.1533 126.7993 120.0249 116.2385 111.1111 111.1 105.5841 109.2504 109.8743 109.868 112.0418 111.8543 116.4827 108.9591 103.089 103.677 116.8702 124.5998 118.5294 120.913 119.3523 119.7342 120.1417 119.6384 120.2198 119.3057 120.3086 120.3855 120.5241 120.0526 119.4232 120.583 119.1833 120.2332 108.4686 111.7906 110.6631 108.4346 108.5645 108.8406 108.814 107.1337 106.5273 112.4823 112.3974 109.1777 110.8907 110.4542 109.7581 108.2716 109.0301 108.3768 108.5739 107.0553 106.6091 112.7317 112.5079 109.0358 111.1664 110.3858 109.7447 108.257 108.8763 108.3428 108.8368 108.854 108.6191 111.0575 109.0252 108.1132 109.7984 110.471 108.3081 108.6678 106.3044 107.1079 112.3923 112.6924 109.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 1 1 9 9 15 15 1 1 3 3 15 15 2 2 8 8 2 2 2 4 4 4 3 7 4 4 4 3 3 3 19 19 19 20 20 20 2 2 14 14 2 2 10 10 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 8 8 8 29 29 29 33 33 33 8 8 8 27 27 27 33 33 33 8 8 8 27 27 27 29 29 29 26 26 26 34 34 34 35 35 35 27 27 36 36 37 37 26 26 26 38 38 38 39 39 39 29 29 40 40 41 41 28 28 28 30 30 30 31 31 31 42 42 42 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 8 8 5 5 6 6 6 26 26 26 26 26 26 26 26 26 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 26 19 20 26 6 6 16 17 18 27 29 33 27 29 33 27 29 33 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 28 34 35 28 34 35 28 34 35 30 38 39 30 38 39 30 38 39 32 44 45 32 44 45 32 44 45 31 36 37 31 36 37 31 36 37 30 32 30 32 30 32 31 40 41 31 40 41 31 40 41 28 32 28 32 28 32 33 42 43 33 42 43 26 44 45 26 44 45 26 44 88.8112 -94.3402 -151.7286 25.12 -13.4707 163.378 -169.2332 10.4574 66.9236 -113.3858 -71.2931 108.3975 174.9118 -3.3489 -1.9973 179.742 -27.4093 -150.0954 90.9289 149.3121 26.6259 -92.3497 -178.4249 -0.0334 61.4677 -60.3889 -179.4539 172.0286 52.5189 -68.9791 -64.8581 175.6323 54.1343 48.7122 -70.7974 167.7046 179.9603 -0.2997 0.2502 179.9902 179.7074 -0.0431 -0.6068 179.6427 0.2301 -179.8966 -179.509 0.3644 -0.3549 179.8106 179.7725 -0.062 -0.0008 -179.9133 179.8335 -0.079 0.4893 -179.7629 -179.5977 0.1501 173.519 51.6636 -65.0831 -64.8889 173.2557 56.509 53.2127 -68.6426 174.6107 173.1244 51.1534 -65.4317 53.5948 -68.3762 175.0386 -64.3312 173.6978 57.1127 176.4085 -62.4085 54.3998 -64.6572 56.5258 173.3341 53.1866 174.3696 -68.822 10.0928 -109.9416 130.6192 128.6366 8.6023 -110.8369 -107.6471 132.3186 12.8794 53.1516 -65.0753 174.4788 56.252 -67.8058 173.9673 9.6101 -110.5408 130.113 128.0509 7.9 -111.4462 -108.1425 131.7066 12.3604 -64.8673 53.5075 56.5369 174.9118 174.1185 -67.5067 53.2034 -67.9065 174.5518 -65.1605 173.7296 56.1879 10.1872 -107.1804 128.7313 130.8415 13.4739 -110.6143 -109.7684 132.864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0997467159 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.000000 1.761568 0.000000 2.628982 1.412800 0.000000 3.399809 2.429411 1.442322 0.000000 4.584185 3.636963 2.352900 1.376457 0.000000 5.648373 4.812101 3.669651 2.386598 1.433891 0.000000 3.562696 2.830091 2.397410 1.236917 2.264607 2.638111 0.000000 3.565547 2.541898 1.485488 2.545248 2.743565 4.175856 3.714831 0.000000 2.551601 1.504010 2.524360 3.769449 4.822776 6.087631 4.254602 3.012600 0.000000 3.888775 2.480142 3.154336 4.247569 5.143195 6.353282 4.749637 3.449499 1.406171 0.000000 4.966837 3.782246 4.468669 5.620432 6.441383 7.672516 6.143906 4.504274 2.437816 1.395969 0.000000 5.073312 4.322464 5.153150 6.444180 7.320161 8.625051 6.981953 5.094275 2.820816 2.422148 1.398893 0.000000 4.137262 3.842134 4.792051 6.140521 7.100580 8.434345 6.656575 4.807048 2.431127 2.783496 2.412468 1.396613 0.000000 2.751136 2.571436 3.600135 4.915497 5.949405 7.255293 5.394878 3.841753 1.399764 2.411808 2.792061 2.427680 1.399275 0.000000 2.104258 1.086278 2.095423 2.520009 3.867583 4.801764 2.421839 3.455009 2.177351 2.894259 4.203455 4.844953 4.450563 3.240747 0.000000 6.018558 5.005428 4.026543 2.701486 2.093379 1.093799 2.648912 4.693740 6.229047 6.319624 7.624316 8.690090 8.626697 7.498055 4.810433 0.000000 5.568724 5.050774 4.037629 2.693595 2.093180 1.093716 2.634798 4.703560 6.451194 6.904977 8.268358 9.130269 8.796316 7.528805 4.955951 1.783661 0.000000 6.495059 5.639713 4.374123 3.268056 2.021857 1.091351 3.701850 4.554575 6.825244 7.025258 8.282394 9.241507 9.093731 7.966752 5.752512 1.788594 1.788457 0.000000 3.827033 2.711677 2.148215 3.412817 3.731171 5.152381 4.495314 1.091441 2.586780 2.821844 3.647700 4.172695 4.011493 3.285853 3.699428 5.557416 5.736780 5.521032 0.000000 4.544536 3.399469 2.144289 2.688359 2.359926 3.700300 3.913455 1.089308 3.918073 4.077928 5.094355 5.840650 5.728854 4.852153 4.161633 4.220477 4.407489 3.870754 1.774930 0.000000 4.310275 2.648065 3.013824 3.819362 4.616152 5.707041 4.278397 3.423368 2.157623 1.086428 2.152550 3.404552 3.869911 3.396471 2.854513 5.540753 6.349514 6.367756 2.996434 3.807676 0.000000 5.956825 4.631655 5.180555 6.211802 6.925431 8.084218 6.722846 5.157992 3.417303 2.151530 1.086433 2.160355 3.400659 3.878444 4.958984 7.932462 8.772946 8.640317 4.297535 5.571599 2.472087 0.000000 6.114016 5.408444 6.210468 7.502889 8.337139 9.644465 8.049710 6.057210 3.907013 3.407761 2.161102 1.086199 2.159861 3.412897 5.910559 9.690700 10.182491 10.227515 5.077314 6.751239 4.302732 2.493874 0.000000 4.693262 4.720040 5.673594 7.036557 7.993610 9.341375 7.544905 5.624476 3.409710 3.870044 3.400055 2.156650 1.086582 2.152318 5.331434 9.591809 9.646680 9.990880 4.841067 6.579679 4.956461 4.303448 2.490187 0.000000 2.265127 2.796751 3.800586 5.047871 6.102343 7.377638 5.472115 4.101966 2.146267 3.392076 3.873887 3.407369 2.157028 1.081830 3.450877 7.725219 7.507119 8.105114 3.746235 5.179188 4.289630 4.960262 4.306138 2.477820 0.000000 3.794166 3.472207 2.586969 3.482765 3.507644 4.836375 4.600165 1.556708 3.930372 4.666137 5.579622 5.853792 5.286191 4.317146 4.445236 5.599136 5.146431 5.073409 2.093833 2.100439 4.853568 6.338204 6.763612 5.872260 4.244163 0.000000 5.242129 4.789944 3.855071 4.687496 4.389550 5.638386 5.882035 2.487847 4.984167 5.463797 6.146433 6.383708 5.977921 5.280846 5.791689 6.419101 6.084406 5.609627 2.663354 2.534710 5.633080 6.769388 7.149019 6.493823 5.318083 1.509166 0.000000 5.927200 5.878205 5.070710 5.867250 5.582111 6.730427 6.990270 3.860537 6.062809 6.721215 7.324075 7.331138 6.733678 6.079916 6.889657 7.620698 7.005538 6.649636 4.029884 4.022395 7.020045 8.021584 8.031845 7.037553 5.893852 2.488320 1.550706 0.000000 4.070697 4.055800 3.030753 3.347098 3.146617 4.201000 4.322588 2.537844 4.925007 5.770423 6.841881 7.174038 6.516591 5.384914 4.820761 5.141115 4.260386 4.386976 3.412754 2.782545 5.824221 7.608884 8.134913 7.081467 5.129485 1.508090 2.447720 2.932584 0.000000 5.085021 5.397571 4.518779 4.871351 4.602247 5.495309 5.771541 3.889668 6.124726 7.049538 7.998039 8.138787 7.356501 6.317072 6.198321 6.508770 5.429099 5.523413 4.576994 4.114633 7.222704 8.803383 9.029228 7.741297 5.899690 2.484234 2.803746 2.392457 1.551339 0.000000 5.320945 5.679104 4.997885 5.701422 5.580111 6.657229 6.676055 4.130308 6.061043 6.978112 7.711877 7.641726 6.817329 5.980985 6.617418 7.607374 6.705636 6.706751 4.489085 4.505704 7.331275 8.538093 8.423658 7.050356 5.551306 2.574234 2.488772 1.470665 2.493722 1.471045 0.000000 4.276379 4.868561 4.535473 5.467501 5.702398 6.904076 6.345797 3.882277 5.091939 6.154264 6.828942 6.596639 5.620043 4.784120 5.818010 7.751051 6.927832 7.171011 4.065229 4.580794 6.672878 7.751692 7.383166 5.765300 4.231518 2.485285 2.929623 2.392888 2.809338 2.389684 1.471259 0.000000 3.232548 3.451111 3.160068 4.294258 4.691910 6.023093 5.223616 2.521575 3.612584 4.626585 5.377126 5.303433 4.445608 3.508026 4.469503 6.736188 6.192166 6.403954 2.612186 3.397271 5.122982 6.291117 6.177477 4.822246 3.175511 1.509019 2.450472 2.807958 2.453836 2.929258 2.491091 1.549922 0.000000 5.446199 4.814904 4.049128 5.073708 4.900949 6.222231 6.273724 2.599434 4.689859 4.979836 5.458511 5.655863 5.399165 4.923104 5.854436 6.877304 6.775636 6.237217 2.318147 2.705125 5.221870 6.014362 6.329997 5.916852 5.129323 2.106645 1.090988 2.211070 3.379472 3.832849 3.293223 3.428143 2.718038 0.000000 5.831873 5.195951 4.045096 4.597731 3.992587 5.101272 5.814604 2.705747 5.548022 5.881070 6.640842 7.064089 6.789701 6.055143 6.107857 5.893060 5.637678 4.895498 3.082329 2.297175 5.853567 7.153540 7.841982 7.397938 6.165520 2.098656 1.090911 2.209962 2.600536 3.069283 3.154272 3.853586 3.377676 1.778281 0.000000 6.303954 6.293096 5.662340 6.627566 6.461774 7.681954 7.749139 4.416838 6.229859 6.852354 7.261283 7.095522 6.495939 6.043695 7.350676 8.523327 7.989350 7.640357 4.328619 4.685319 7.278522 7.954310 7.681764 6.668650 5.872390 3.152714 2.187043 1.092758 3.869392 3.335733 2.089183 2.578426 3.071937 2.354761 2.995059 0.000000 6.863491 6.753565 5.807631 6.431856 5.930320 6.935765 7.566544 4.572836 7.022757 7.606601 8.226894 8.308762 7.779695 7.127645 7.730218 7.869141 7.220315 6.686449 4.832238 4.506473 7.809293 8.857688 8.991643 8.103934 6.964515 3.286897 2.178140 1.092696 3.427127 2.686581 2.098763 3.341735 3.844394 2.876482 2.346988 1.772284 0.000000 4.745554 4.420489 3.163518 3.127608 2.495819 3.409833 4.145134 2.659030 5.377943 6.029219 7.151594 7.663147 7.165325 6.049220 5.084350 4.399105 3.590816 3.418522 3.648156 2.475042 5.890610 7.806523 8.627520 7.829202 5.930705 2.102901 2.710313 3.425614 1.088535 2.212834 3.294429 3.834608 3.381545 3.639741 2.403532 4.443472 3.664674 0.000000 3.280402 3.529487 2.702512 2.888221 3.043487 4.025852 3.647402 2.769818 4.602475 5.595412 6.762116 7.087225 6.336294 5.075332 4.154136 4.906393 3.889866 4.451920 3.679254 3.226498 5.663370 7.591877 8.102273 6.906265 4.714999 2.097748 3.375358 3.858608 1.089464 2.210788 3.162669 3.080714 2.613777 4.180063 3.610287 4.698935 4.444891 1.773538 0.000000 6.071751 6.224179 5.190371 5.379497 4.836529 5.564277 6.309591 4.450558 6.976042 7.784435 8.731103 8.952041 8.263343 7.260697 7.002870 6.620408 5.536657 5.379973 5.170826 4.419343 7.860511 9.462654 9.822571 8.680963 6.916507 3.152827 3.072681 2.580221 2.186812 1.092860 2.089402 3.334143 3.868399 4.150059 3.010414 3.604073 2.406440 2.356888 2.992083 0.000000 5.068776 5.691349 4.959698 5.195615 5.062144 5.821400 5.913093 4.609813 6.526189 7.584769 8.581518 8.662472 7.757728 6.642174 6.388400 6.842017 5.550079 5.941733 5.336161 4.940674 7.791135 9.449349 9.578943 8.079853 6.074542 3.280205 3.838969 3.340142 2.178504 1.092665 2.097126 2.678372 3.420381 4.827086 4.142636 4.163091 3.636033 2.881220 2.347878 1.771962 0.000000 4.914547 5.517967 5.332200 6.393005 6.666611 7.917117 7.281938 4.589036 5.470563 6.482632 6.953062 6.525320 5.521128 4.922977 6.502028 8.734396 7.987591 8.170649 4.539542 5.308343 7.121812 7.871927 7.188327 5.485905 4.372143 3.286048 3.428249 2.687978 3.846509 3.339235 2.099254 1.092743 2.177998 3.671055 4.445122 2.406106 3.637203 4.831058 4.154540 4.164311 3.627499 0.000000 4.059032 5.006482 4.800159 5.589480 5.934903 7.029889 6.300396 4.456530 5.398531 6.603370 7.363122 7.104562 6.004079 5.048569 5.832664 7.888908 6.886304 7.380114 4.766990 5.207618 7.124825 8.342521 7.931617 6.098570 4.309472 3.148904 3.865041 3.334937 3.072148 2.571480 2.087833 1.092967 2.186720 4.446077 4.690586 3.602043 4.163433 4.146998 3.017122 3.594976 2.390666 1.771725 0.000000 3.670995 3.639250 3.526062 4.838046 5.271262 6.670463 5.797914 2.719655 3.346057 4.192219 4.699092 4.495260 3.713828 3.056880 4.709555 7.290300 6.965791 7.038774 2.349835 3.595814 4.820978 5.591092 5.282758 4.058064 2.936391 2.095612 2.600220 3.067682 3.377655 3.850621 3.153006 2.209215 1.090928 2.408041 3.611761 3.003919 4.141069 4.176352 3.623244 4.691706 4.436215 2.347902 2.997166 0.000000 2.170610 2.721507 2.744761 3.852489 4.533333 5.816583 4.592360 2.664255 3.067876 4.287976 5.168536 5.113875 4.143749 2.979449 3.649019 6.454878 5.879966 6.366963 2.856148 3.673058 4.803440 6.151738 6.068744 4.563401 2.484003 2.104824 3.379957 3.836021 2.722693 3.428524 3.296177 2.211539 1.089126 3.645174 4.179756 4.147867 4.832208 3.649955 2.425484 4.448249 3.664034 2.875902 2.357529 1.778536 0.000000 0.3338849 0.2417875 0.1708241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 533 RedAO= T EigKep= 1.10D-06 NBF= 533 NBsUse= 533 1.00D-06 EigRej= -1.00D+00 NBFU= 533 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 530 530 530 530 530 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1021.58877798566 -1021.58877798571 -0.000000000048 -1021.58877798567 0.000000000035 -1021.58877799 3 1.012010061561e+03 -6.283671522997e+03 2.297301711946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=10203287926. IVT= 870025 IEndB= 870025 NGot= 26843545600 MDV= 16716394060 LenX= 16716394060 LenY= 16716109438 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 142311 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 26843544613 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=10202436765. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 142311 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.70D-14 1.00D-09 XBig12= 2.06D+02 4.49D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.70D-14 1.00D-09 XBig12= 3.23D+01 1.42D+00. 135 vectors produced by pass 2 Test12= 3.70D-14 1.00D-09 XBig12= 3.24D-01 4.25D-02. 135 vectors produced by pass 3 Test12= 3.70D-14 1.00D-09 XBig12= 1.52D-03 3.13D-03. 135 vectors produced by pass 4 Test12= 3.70D-14 1.00D-09 XBig12= 3.31D-06 1.21D-04. 105 vectors produced by pass 5 Test12= 3.70D-14 1.00D-09 XBig12= 3.87D-09 3.75D-06. 20 vectors produced by pass 6 Test12= 3.70D-14 1.00D-09 XBig12= 4.37D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 3.70D-14 1.00D-09 XBig12= 1.66D-14 1.28D-08. 3 vectors produced by pass 8 Test12= 3.70D-14 1.00D-09 XBig12= 3.09D-15 7.01D-09. 3 vectors produced by pass 9 Test12= 3.70D-14 1.00D-09 XBig12= 1.84D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 809 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.604 -12.231 307.503 18.641 -38.857 318.382 331.194 -5.321 320.017 22.571 -35.548 314.768 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT48345.900S 2025-03-19T09:53:54.000 -10.29108 -10.23754 -10.22952 -10.22637 -10.22514 -10.22420 -10.22120 -10.21584 -10.21464 -10.21383 -10.20221 -10.19264 -10.19163 -10.19126 -10.19094 -10.18755 -10.16304 -1.07728 -1.06337 -1.01268 -0.98512 -0.92610 -0.85926 -0.80485 -0.77846 -0.77696 -0.75598 -0.74447 -0.71286 -0.69975 -0.66093 -0.65968 -0.64942 -0.62089 -0.60277 -0.57576 -0.53934 -0.53156 -0.52536 -0.52435 -0.52276 -0.50139 -0.49028 -0.46482 -0.45962 -0.45248 -0.44852 -0.44129 -0.43580 -0.42519 -0.42310 -0.42125 -0.41950 -0.41643 -0.41111 -0.40802 -0.39865 -0.39335 -0.38657 -0.38016 -0.37526 -0.36649 -0.36012 -0.34511 -0.34261 -0.34093 -0.33753 -0.33579 -0.33257 -0.31774 -0.31100 -0.28641 -0.25948 -0.25529 -0.24803 -0.23279 -0.20252 -0.01547 -0.01134 -0.00137 0.00581 0.01416 0.01544 0.02384 0.02931 0.03179 0.03392 0.03738 0.03909 0.03999 0.04813 0.05105 0.05454 0.05842 0.06256 0.06652 0.07046 0.07728 0.07921 0.08195 0.08587 0.09154 0.09568 0.09795 0.10130 0.10693 0.11007 0.11269 0.11834 0.12133 0.12346 0.12559 0.12926 0.13330 0.13675 0.13838 0.14196 0.14782 0.14891 0.15421 0.15458 0.15773 0.16040 0.16376 0.16494 0.16777 0.17404 0.17896 0.18208 0.18559 0.18688 0.18837 0.18995 0.19371 0.19606 0.19761 0.20418 0.20555 0.20857 0.21210 0.21447 0.21600 0.22143 0.22241 0.22504 0.23117 0.23249 0.23518 0.24229 0.24283 0.24411 0.24707 0.24842 0.25363 0.25538 0.26192 0.26563 0.26803 0.26992 0.27333 0.27709 0.27966 0.28254 0.28555 0.28582 0.28897 0.29370 0.29684 0.29866 0.30229 0.30584 0.30684 0.31139 0.31656 0.31941 0.32281 0.32728 0.33004 0.33248 0.33550 0.33742 0.34761 0.34964 0.35220 0.35497 0.35934 0.36305 0.36858 0.37051 0.38006 0.38090 0.38276 0.39186 0.39718 0.40338 0.40954 0.41522 0.41882 0.42301 0.43015 0.43837 0.44722 0.45474 0.46437 0.46786 0.48161 0.49807 0.50069 0.51610 0.52137 0.53337 0.56144 0.57075 0.57235 0.60856 0.62935 0.65774 0.67554 0.67593 0.68409 0.68915 0.69473 0.69940 0.71044 0.71478 0.71828 0.72809 0.73286 0.73769 0.74561 0.75086 0.75722 0.76779 0.76879 0.78146 0.78733 0.79887 0.80288 0.80753 0.81824 0.82908 0.83687 0.83892 0.84469 0.85645 0.86247 0.87127 0.88059 0.88961 0.89859 0.90050 0.91077 0.91663 0.92181 0.93171 0.93378 0.93873 0.94914 0.95256 0.95408 0.95889 0.96972 0.97391 0.97532 0.98388 0.99596 1.00211 1.00693 1.00929 1.02609 1.02791 1.03560 1.04313 1.05170 1.07640 1.08200 1.08993 1.10437 1.10563 1.11810 1.11956 1.12327 1.13681 1.14595 1.16054 1.16230 1.16881 1.18488 1.19564 1.19831 1.21272 1.23343 1.23980 1.25075 1.25497 1.26597 1.27317 1.27588 1.28472 1.29091 1.31005 1.33380 1.33770 1.34349 1.35366 1.37235 1.38631 1.39129 1.40219 1.40965 1.42009 1.42144 1.43130 1.43365 1.43585 1.44145 1.45402 1.47615 1.48142 1.49294 1.50544 1.51872 1.52503 1.53494 1.54698 1.55502 1.57165 1.57759 1.60443 1.61793 1.65656 1.66809 1.67913 1.70948 1.72512 1.73808 1.75694 1.77188 1.77954 1.78824 1.79824 1.81115 1.81926 1.82287 1.82701 1.83535 1.84733 1.85543 1.85966 1.87382 1.88442 1.89042 1.89644 1.90988 1.91684 1.92646 1.93385 1.93912 1.94104 1.94804 1.95004 1.95349 1.96170 1.98194 1.98935 1.99591 1.99838 2.00187 2.00738 2.01687 2.02267 2.02370 2.03171 2.03953 2.04240 2.04613 2.04732 2.05904 2.07258 2.07557 2.08255 2.09550 2.09645 2.10361 2.11538 2.12034 2.12579 2.14806 2.15386 2.16164 2.18553 2.19348 2.22172 2.22824 2.24146 2.25277 2.25972 2.28061 2.28416 2.29252 2.31189 2.31527 2.32695 2.34793 2.36292 2.36749 2.37930 2.38790 2.39840 2.40408 2.41365 2.42084 2.42996 2.44178 2.45383 2.46647 2.46701 2.47666 2.47900 2.49654 2.49897 2.50867 2.51041 2.52393 2.53470 2.54024 2.54801 2.55896 2.56434 2.57364 2.57623 2.58479 2.59296 2.60172 2.60688 2.61516 2.61753 2.64746 2.64889 2.65197 2.65910 2.66209 2.67673 2.67934 2.68925 2.71575 2.72261 2.73102 2.74250 2.75450 2.76671 2.77096 2.80058 2.80423 2.80767 2.83031 2.83765 2.84645 2.85949 2.86784 2.87269 2.87374 2.87960 2.88959 2.91209 2.91518 2.95433 2.96968 3.00727 3.01373 3.02829 3.03209 3.06206 3.07513 3.10010 3.11958 3.12019 3.12461 3.15793 3.21415 3.26135 3.26918 3.28230 3.28786 3.30549 3.31086 3.32362 3.33700 3.36483 3.39606 3.41273 3.42389 3.45027 3.45230 3.46028 3.46428 3.49586 3.50361 3.51001 3.52502 3.54959 3.56944 3.58842 3.60484 3.62468 3.90319 4.16246 4.33278 4.36143 4.37319 4.45666 4.46599 4.52647 4.54047 4.55617 4.56736 4.61335 4.64056 4.67312 4.67903 4.75628 4.77112 4.80627 4.88885 4.91437 4.95619 4.99603 6.65642 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F C C C O C O C C C C C C C H H H H H H H H H H H N C C C C N C C H H H H H H H H H H H H -0.528119 0.378780 -0.566335 0.853977 -0.293305 -0.163804 -0.572371 -0.512371 -0.504309 -0.200591 -0.184439 -0.083097 -0.229645 0.311724 0.165779 0.158959 0.160200 0.156625 0.184880 0.194124 0.150265 0.157402 0.155006 0.153406 0.157493 -0.398844 0.019848 -0.339513 0.118869 -0.455316 -0.249232 -0.362638 -0.149005 0.204711 0.206799 0.175330 0.177559 0.212223 0.208648 0.174518 0.177354 0.176530 0.174381 0.200662 0.226885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 26 27 28 29 30 31 32 33 F C C C O C O C C C C C C C N C C C C N C C -0.528119 0.544558 -0.566335 0.853977 -0.293305 0.311980 -0.572371 -0.133367 -0.504309 -0.050326 -0.027037 0.071909 -0.076239 0.469217 -0.398844 0.431358 0.013376 0.539740 -0.103444 -0.249232 -0.011727 0.278542 0.00000 2.21215224e-01 4.62488358e+00 3.39394630e+00 3.14604241e+02 -1.22310593e+01 3.07503370e+02 1.86414264e+01 -3.88571134e+01 3.18382037e+02 -289.6319 -23.9988 -15.5594 -11.5489 0.0006 0.0007 0.0008 19.5659 29.3630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -289.6314 14.1321 29.0375 47.4118 55.7780 69.5415 83.4161 97.0191 110.3617 124.5279 157.0062 174.9512 180.9854 200.8834 224.6050 269.9255 275.2697 313.4985 340.9999 361.9478 375.3084 395.9393 413.6253 429.6263 438.9884 470.4415 522.2232 571.2470 572.8536 580.2345 595.5672 616.6092 634.0756 697.7326 706.0666 714.3819 762.6233 784.2774 803.1405 829.1728 836.3450 846.5889 847.6891 858.3627 863.0439 863.4995 909.0678 940.7782 960.2738 985.4470 993.8152 1000.0965 1008.1603 1010.4136 1014.1974 1036.9199 1040.0148 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