Gaussian 09 GINC-G89NODES1 G23BLIMBURG product1.4 ES64L-G09RevD.01 15-Mar-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 42 42 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FOpt #p opt=calcfc freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=toluene) nosymm Int=Grid=UltraFine 343.2147095999998 0 1 AuxInfo=1/0/N:1,5,26,25,27,24,28,17,21,16,22,19,2,18,23,15,7,9,3,11,12,13,14,20,6,4/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,19.3,24.1,25.1/rA:42nC3C3C3OCO1CHCHCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s2;s7;s7;s9;s9;s11;s11;s11;s9;s15;s16;s17;s18;s19;s18;s15s21;s7;s23;s24;s25;s26;s23s27;s1;s1;s5;s5;s5;s16;s17;s21;s22;s24;s25;s26;s27;s28;/rC:4.8042,-.328,.4988;4.2875,.6746,-.2209;5.0625,1.2903,-1.3426;6.2181,.6545,-1.6059;6.7885,.8913,-2.9086;4.6905,2.276,-1.9582;2.89,1.2508,-.0593;2.9337,2.2926,-.3811;2.3165,1.2357,1.3915;2.38,.2245,1.8029;3.1133,2.1096,2.3645;3.3104,3.3719,1.9032;2.4735,2.2236,3.5581;4.3403,1.6068,2.6452;.8507,1.6462,1.3929;-.1218,.718,1.7788;-1.4748,1.0393,1.7378;-1.8692,2.3164,1.3093;-3.2599,2.6566,1.2591;-4.3896,2.9327,1.217;-.9005,3.2592,.9261;.4468,2.9189,.9663;1.9288,.5319,-1.0076;1.71,-.8471,-.9022;.7915,-1.4883,-1.734;.0856,-.7571,-2.6939;.3102,.6155,-2.8169;1.2264,1.254,-1.9775;5.7922,-.7186,.2875;4.2671,-.7768,1.3272;6.117,.5272,-3.6899;7.7231,.331,-2.9204;6.9794,1.9568,-3.0563;.1804,-.2726,2.1029;-2.2231,.3113,2.0305;-1.2081,4.2449,.5948;1.1833,3.6511,.6558;2.2625,-1.4294,-.1705;.6298,-2.5578,-1.6357;-.6287,-1.2544,-3.3431;-.2273,1.1922,-3.5638;1.396,2.3217,-2.0754; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3358875.1.iqtc06.q/Gau-85744.inp" -scrdir="/scratch/3358875.1.iqtc06.q/" nprocshared=16 mem=200GB #p opt=calcfc freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3 1/10=4,14=-1,18=20,19=15,26=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=13,74=-5,75=-5,124=41,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=13/2,8 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 1/10=4,14=-1,18=20,19=15,26=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=13,74=-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=13/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=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 product1.4 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 12 12 12 16 12 16 12 1 12 1 12 19 19 19 12 12 12 12 12 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 (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 1 1 1 2 2 3 3 4 5 5 5 7 7 7 9 9 9 11 11 11 15 15 16 16 17 17 18 18 19 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 29 30 3 7 4 6 5 31 32 33 8 9 23 10 11 15 12 13 14 16 22 17 34 18 35 19 21 20 22 36 37 24 28 25 38 26 39 27 40 28 41 42 1.338 1.0833 1.0845 1.496 1.5202 1.345 1.2202 1.4417 1.0927 1.0898 1.0925 1.0912 1.5602 1.5297 1.0936 1.5314 1.5222 1.3583 1.3592 1.3554 1.3987 1.4017 1.3912 1.0852 1.4036 1.0843 1.4326 1.405 1.1638 1.3903 1.0844 1.0839 1.4002 1.3984 1.3952 1.0861 1.398 1.0861 1.3963 1.0859 1.397 1.0859 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 29 1 1 3 2 2 4 3 4 4 4 31 31 32 2 2 2 8 8 9 7 7 7 10 10 11 9 9 9 12 12 13 9 9 16 15 15 17 16 16 18 17 17 19 18 18 22 15 15 21 7 7 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 3 7 7 4 6 6 5 31 32 33 32 33 33 8 9 23 9 23 23 10 11 15 11 15 15 12 13 14 13 14 14 16 22 22 17 34 34 18 35 35 19 21 21 22 36 36 21 37 37 24 28 28 25 38 38 26 39 39 27 40 40 28 41 41 27 42 42 121.1662 121.9869 116.8393 120.7765 125.5772 113.5764 113.4106 123.5595 123.0292 116.0503 110.3735 105.3431 110.5799 110.3612 109.6206 110.4998 107.073 115.6637 109.4918 107.347 106.9228 109.9361 109.7174 113.2064 110.6244 104.9768 107.7584 110.2772 112.9587 111.1561 113.0145 106.7698 106.4807 105.9865 119.3959 121.4695 119.0874 120.9851 119.637 119.373 119.4972 120.5419 119.9605 119.9688 120.0093 120.0217 119.7371 119.8554 120.4062 120.682 120.3089 119.0078 120.9544 120.1936 118.8333 120.7034 119.9496 119.3461 120.0902 119.7771 120.1323 119.5692 120.2114 120.2186 120.1198 120.2003 119.6799 120.6756 119.4668 119.8575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 18 18 19 19 20 20 40 40 -1 -2 179.9423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0239 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 29 29 30 30 1 1 7 7 1 1 1 3 3 3 2 6 3 3 3 2 2 2 8 8 8 23 23 23 2 2 8 8 9 9 7 7 7 10 10 10 15 15 15 7 7 10 10 11 11 9 9 22 22 9 9 16 16 15 15 34 34 16 16 35 35 17 17 19 19 18 18 36 36 7 7 28 28 7 7 24 24 23 23 38 38 24 24 39 39 25 25 40 40 26 26 41 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 2 2 2 2 3 3 3 3 7 7 7 7 7 7 4 4 5 5 5 9 9 9 9 9 9 9 9 9 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 3 7 3 7 4 6 4 6 8 9 23 8 9 23 5 5 31 32 33 10 11 15 10 11 15 10 11 15 24 28 24 28 24 28 12 13 14 12 13 14 12 13 14 16 22 16 22 16 22 17 34 17 34 21 37 21 37 18 35 18 35 19 21 19 21 22 36 22 36 15 37 15 37 25 38 25 38 27 42 27 42 26 39 26 39 27 40 27 40 28 41 28 41 23 42 23 42 -0.082 176.6754 178.8885 -4.354 6.0593 -173.6518 -171.0636 9.2253 152.195 32.6169 -92.2281 -30.8444 -150.4224 84.7325 160.1835 -20.1037 -62.9244 177.9472 58.5459 -53.0547 63.8395 -171.8103 -172.4828 -55.5885 68.7617 71.5606 -171.5451 -47.1949 60.8995 -120.6935 176.5721 -5.0208 -67.2042 111.2029 51.0711 171.0667 -69.9053 170.7198 -69.2846 49.7434 -73.4679 46.5277 165.5557 115.0785 -62.4022 -4.859 177.6603 -118.9138 63.6056 -177.2316 1.96 0.3095 179.5012 177.5321 -2.057 0.0438 -179.5453 -0.3227 179.4758 -179.5164 0.282 179.7953 -0.0152 -0.0044 -179.8149 0.3617 179.9617 -179.4487 0.1513 -0.3762 179.2181 -179.974 -0.3797 177.3763 -2.9712 -1.052 178.6005 -177.683 2.2154 0.7576 -179.344 0.5535 -179.6784 -179.1011 0.6671 0.254 179.9223 -179.5133 0.1549 -0.5458 179.561 179.7859 -0.1072 0.0353 -179.8627 179.929 0.0311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-01 1.00e-07 1.00e-06 222 252 0.10000e-02 0.10000e-05 F 42 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= 574 RedAO= T EigKep= 1.34D-06 NBF= 574 NBsUse= 571 1.00D-06 EigRej= 9.12D-07 NBFU= 571 Berny optimization. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00166 0.00293 0.00351 0.00401 0.00809 0.01063 0.01508 0.01535 0.01703 0.01707 0.01729 0.01765 0.01773 0.01797 0.02080 0.02154 0.02296 0.02339 0.02461 0.02481 0.02528 0.02592 0.02782 0.02833 0.02846 0.02871 0.02895 0.04199 0.04433 0.04831 0.05104 0.05194 0.05868 0.05945 0.06130 0.06833 0.08298 0.08688 0.09551 0.09782 0.10108 0.10405 0.10834 0.11427 0.11500 0.11712 0.11850 0.12075 0.12152 0.12260 0.12772 0.12824 0.12914 0.15274 0.15836 0.16466 0.17916 0.18572 0.18739 0.18781 0.19010 0.19127 0.19200 0.19313 0.19470 0.19506 0.20648 0.21140 0.21601 0.22131 0.23555 0.23985 0.24205 0.24954 0.25464 0.28610 0.29527 0.30051 0.30577 0.31837 0.32455 0.32762 0.32914 0.33824 0.34137 0.34257 0.34468 0.35010 0.35160 0.35794 0.35840 0.35998 0.36148 0.36182 0.36267 0.36342 0.36435 0.36509 0.36682 0.36840 0.36932 0.37359 0.39503 0.41617 0.41978 0.42300 0.42444 0.43428 0.46700 0.47011 0.47079 0.47224 0.47883 0.51238 0.51331 0.51787 0.61823 0.83469 1.23054 -2.15399917e-10 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 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 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 2.52856 2.04714 2.04939 2.82700 2.87228 2.54181 2.30586 2.72452 2.06438 2.05931 2.06493 2.06235 2.94885 2.89076 2.06610 2.89466 2.87606 2.56670 2.56834 2.56159 2.64340 2.64854 2.62936 2.05103 2.65253 2.04910 2.70723 2.65508 2.19919 2.62685 2.04930 2.04833 2.64587 2.64308 2.63684 2.05237 2.64173 2.05245 2.63867 2.05196 2.63976 2.05214 2.05122 2.11407 2.13051 2.03848 2.10655 2.19233 1.98327 1.97889 2.15671 2.14758 2.02530 1.92794 1.83879 1.92736 1.92755 1.91360 1.92769 1.86918 2.01818 1.91244 1.87330 1.86713 1.91687 1.91404 1.97568 1.93109 1.83349 1.88086 1.92402 1.97069 1.94018 1.97295 1.86343 1.85885 1.84968 2.08558 2.11817 2.07865 2.11115 2.08848 2.08348 2.08584 2.10375 2.09358 2.09441 2.09436 2.09441 2.08985 2.09202 2.10131 2.10651 2.09961 2.07703 2.11033 2.09829 2.07412 2.10662 2.09191 2.08462 2.09592 2.09068 2.09657 2.08699 2.09776 2.09842 2.09652 2.09728 2.08939 2.10605 2.08616 2.09096 3.13957 3.14167 -0.00350 3.08599 3.12062 -0.07308 0.13955 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0.00015 0.00017 0.00016 0.00003 0.00002 -0.00002 -0.00004 -0.00004 -0.00011 -0.00011 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00007 -0.00005 -0.00013 -0.00017 -0.00013 -0.00017 -0.00015 -0.00019 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00005 -0.00007 -0.00005 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 2.52857 2.04714 2.04939 2.82701 2.87229 2.54180 2.30586 2.72452 2.06438 2.05931 2.06493 2.06235 2.94887 2.89076 2.06610 2.89466 2.87606 2.56670 2.56834 2.56159 2.64340 2.64854 2.62936 2.05103 2.65253 2.04910 2.70723 2.65508 2.19919 2.62685 2.04930 2.04833 2.64587 2.64309 2.63684 2.05237 2.64173 2.05245 2.63867 2.05196 2.63976 2.05214 2.05121 2.11407 2.13053 2.03847 2.10653 2.19234 1.98328 1.97888 2.15672 2.14758 2.02529 1.92793 1.83879 1.92736 1.92756 1.91359 1.92769 1.86916 2.01818 1.91248 1.87329 1.86713 1.91685 1.91404 1.97569 1.93108 1.83350 1.88085 1.92403 1.97069 1.94019 1.97294 1.86343 1.85885 1.84968 2.08558 2.11818 2.07864 2.11115 2.08848 2.08348 2.08584 2.10375 2.09359 2.09441 2.09436 2.09441 2.08985 2.09202 2.10131 2.10651 2.09962 2.07703 2.11034 2.09829 2.07412 2.10662 2.09192 2.08461 2.09592 2.09068 2.09657 2.08699 2.09776 2.09842 2.09652 2.09728 2.08939 2.10606 2.08616 2.09096 3.13956 3.14167 -0.00351 3.08602 3.12061 -0.07304 0.13957 -2.99784 -2.95583 0.18995 2.65839 0.57175 -1.60547 -0.53206 -2.61870 1.48726 -3.11340 0.02404 -1.04296 -3.12472 1.07683 -0.93122 1.10993 -3.00367 -3.01559 -0.97445 1.19514 1.24375 -2.99829 -0.82870 1.02943 -2.14450 3.05004 -0.12389 -1.20542 1.90384 0.87962 2.97341 -1.23210 2.96757 -1.22183 0.85585 -1.29380 0.79999 2.87767 2.01693 -1.08179 -0.07555 3.10892 -2.06744 1.11703 -3.09381 0.03365 0.00589 3.13334 3.09669 -0.03638 -0.00219 -3.13526 -0.00344 3.13401 -3.13094 0.00651 3.13496 -0.00271 -0.00251 -3.14018 0.00633 3.14137 -3.13134 0.00370 -0.00387 3.12931 -3.13887 -0.00569 3.09134 -0.05990 -0.01835 3.11359 -3.09673 0.04105 0.01319 -3.13222 0.00963 -3.13717 -3.12236 0.01403 0.00451 3.13993 -3.13186 0.00356 -0.00962 3.13368 3.13814 -0.00174 0.00069 -3.13707 3.14058 0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000858 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.182481e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 5 5 5 7 7 7 9 9 9 11 11 11 15 15 16 16 17 17 18 18 19 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 29 30 3 7 4 6 5 31 32 33 8 9 23 10 11 15 12 13 14 16 22 17 34 18 35 19 21 20 22 36 37 24 28 25 38 26 39 27 40 28 41 42 1.3381 1.0833 1.0845 1.496 1.5199 1.3451 1.2202 1.4418 1.0924 1.0897 1.0927 1.0913 1.5605 1.5297 1.0933 1.5318 1.5219 1.3582 1.3591 1.3555 1.3988 1.4015 1.3914 1.0854 1.4037 1.0843 1.4326 1.405 1.1638 1.3901 1.0844 1.0839 1.4001 1.3987 1.3954 1.0861 1.3979 1.0861 1.3963 1.0858 1.3969 1.0859 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 29 1 1 3 2 2 4 3 4 4 4 31 31 32 2 2 2 8 8 9 7 7 7 10 10 11 9 9 9 12 12 13 9 9 16 15 15 17 16 16 18 17 17 19 18 18 22 15 15 21 7 7 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 3 7 7 4 6 6 5 31 32 33 32 33 33 8 9 23 9 23 23 10 11 15 11 15 15 12 13 14 13 14 14 16 22 22 17 34 34 18 35 35 19 21 21 22 36 36 21 37 37 24 28 28 25 38 38 26 39 39 27 40 40 28 41 41 27 42 42 121.1276 122.0691 116.7962 120.6966 125.6113 113.6328 113.3818 123.5703 123.0475 116.0409 110.4628 105.3547 110.4299 110.4402 109.6412 110.4487 107.0962 115.633 109.5747 107.3322 106.9786 109.8285 109.6663 113.1983 110.6432 105.0515 107.7654 110.2382 112.912 111.1642 113.0415 106.7665 106.5043 105.9789 119.4952 121.3624 119.0976 120.9597 119.661 119.3744 119.5098 120.5363 119.9536 120.0008 119.998 120.0008 119.7393 119.8636 120.396 120.6941 120.2991 119.005 120.9128 120.2233 118.8386 120.7002 119.8577 119.4399 120.0874 119.7873 120.1246 119.5759 120.1926 120.2305 120.1215 120.1654 119.713 120.6679 119.5283 119.8034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 18 19 20 40 -1 179.8839 -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 29 29 30 30 1 1 7 7 1 1 1 3 3 3 2 6 3 3 3 2 2 2 8 8 8 23 23 23 2 2 8 8 9 9 7 7 7 10 10 10 15 15 15 7 7 10 10 11 11 9 9 22 22 9 9 16 16 15 15 34 34 16 16 35 35 17 17 19 19 18 18 36 36 7 7 28 28 7 7 24 24 23 23 38 38 24 24 39 39 25 25 40 40 26 26 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 2 2 2 2 3 3 3 3 7 7 7 7 7 7 4 4 5 5 5 9 9 9 9 9 9 9 9 9 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 3 7 3 7 4 6 4 6 8 9 23 8 9 23 5 5 31 32 33 10 11 15 10 11 15 10 11 15 24 28 24 28 24 28 12 13 14 12 13 14 12 13 14 16 22 16 22 16 22 17 34 17 34 21 37 21 37 18 35 18 35 19 21 19 21 22 36 22 36 15 37 15 37 25 38 25 38 27 42 27 42 26 39 26 39 27 40 27 40 28 41 28 41 23 42 23 -0.2005 176.8141 178.7982 -4.1872 7.9956 -171.7652 -169.3554 10.8838 152.3089 32.752 -91.9935 -30.4931 -150.05 85.2045 -178.3863 1.3759 -59.7557 -179.0314 61.7001 -53.3484 63.6005 -172.0922 -172.776 -55.827 68.4803 71.2658 -171.7853 -47.478 58.9894 -122.8612 174.7618 -7.0889 -69.0568 109.0925 50.4022 170.3671 -70.5906 170.0324 -70.0027 49.0396 -74.1254 45.8395 164.8818 115.5657 -61.9786 -4.3249 178.1308 -118.4518 64.0039 -177.2634 1.9271 0.3368 179.5274 177.4287 -2.0831 -0.1252 -179.6369 -0.1969 179.5657 -179.3898 0.3729 179.6203 -0.155 -0.1438 -179.919 0.3625 179.9868 -179.4128 0.2116 -0.2214 179.2965 -179.8438 -0.3258 177.122 -3.4304 -1.0525 178.3951 -177.4307 2.3518 0.7568 -179.4608 0.5521 -179.7461 -178.8978 0.8041 0.2586 179.9051 -179.4423 0.2043 -0.5517 179.5462 179.8019 -0.1002 0.0393 -179.7425 179.9418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0989456603 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 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 0 343.2147095999998 AuxInfo=1/0/N:1,5,26,25,27,24,28,17,21,16,22,19,2,18,23,15,7,9,3,11,12,13,14,20,6,4/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,19.3,24.1,25.1/rA:42nC3C3C3OCO1CHCHCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s2;s7;s7;s9;s9;s11;s11;s11;s9;s15;s16;s17;s18;s19;s18;s15s21;s7;s23;s24;s25;s26;s23s27;s1;s1;s5;s5;s5;s16;s17;s21;s22;s24;s25;s26;s27;s28;/rC:4.8042,-.328,.4988;4.2875,.6747,-.2209;5.0625,1.2903,-1.3426;6.2181,.6545,-1.6059;6.7885,.8913,-2.9086;4.6905,2.276,-1.9582;2.89,1.2508,-.0593;2.9337,2.2926,-.3811;2.3165,1.2357,1.3915;2.38,.2245,1.8029;3.1133,2.1095,2.3645;3.3104,3.3719,1.9032;2.4735,2.2236,3.5582;4.3403,1.6068,2.6452;.8507,1.6462,1.3929;-.1219,.718,1.7788;-1.4748,1.0393,1.7378;-1.8692,2.3164,1.3093;-3.2599,2.6566,1.2591;-4.3897,2.9327,1.217;-.9006,3.2592,.9261;.4468,2.9189,.9663;1.9288,.5319,-1.0076;1.71,-.8471,-.9022;.7915,-1.4883,-1.734;.0856,-.7571,-2.6939;.3102,.6155,-2.8169;1.2264,1.254,-1.9775;5.7922,-.7186,.2876;4.2671,-.7768,1.3272;6.117,.5272,-3.6899;7.7231,.331,-2.9204;6.9794,1.9568,-3.0563;.1804,-.2726,2.1029;-2.2231,.3113,2.0305;-1.2081,4.2449,.5948;1.1834,3.6511,.6558;2.2625,-1.4294,-.1705;.6298,-2.5578,-1.6357;-.6287,-1.2544,-3.3431;-.2273,1.1922,-3.5638;1.396,2.3217,-2.0754; 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4.465365 5.544569 7.429366 6.659447 2.468763 0.000000 6.717969 6.138667 6.564820 7.307771 8.078925 6.582930 5.425721 5.837278 6.100051 6.128037 7.604152 8.027055 8.317952 8.287661 5.741808 5.509460 5.638898 5.991882 6.584750 7.239522 6.213349 6.089208 3.896882 3.404875 2.158727 1.085849 2.157672 3.405615 7.399613 6.775581 7.543903 8.723497 8.767858 5.590773 5.824051 6.782002 6.577276 4.296666 2.489129 0.000000 6.658843 5.661770 5.785468 6.790855 7.364315 5.366099 4.691462 4.623501 5.548044 6.017141 6.849449 6.857598 7.650732 7.717865 5.050566 5.313952 5.383672 5.189199 5.798189 6.484965 4.921398 4.845843 3.408969 3.872584 3.401473 2.157062 1.085946 2.152765 7.423372 6.929593 6.759514 8.229799 7.796319 5.824382 5.939826 5.182162 5.046458 4.958463 4.302471 2.488716 0.000000 5.048074 3.837306 3.935081 5.172627 5.831257 3.380759 2.730238 2.294704 3.720761 4.490604 4.745369 4.523234 5.696056 5.612399 3.519970 4.385184 4.873353 4.621196 5.651588 6.599147 3.808981 3.170146 2.151965 3.394076 3.872822 3.402274 2.153327 1.085457 5.875768 5.431957 5.472106 6.821149 6.030559 5.022176 5.766109 4.109863 2.983960 4.295106 4.958907 4.300049 2.474661 0.000000 0.3008806 0.1493893 0.1176892 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= 564 564 564 564 564 MxSgAt= 42 MxSgA2= 42. 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= 574 RedAO= T EigKep= 1.30D-06 NBF= 574 NBsUse= 571 1.00D-06 EigRej= 9.01D-07 NBFU= 571 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= 562 563 563 565 565 MxSgAt= 42 MxSgA2= 42. 1 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 26843544605 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=13711780242. 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= 165025 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 4.81D-01 1.66D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 4.45D-02 4.57D-02. 123 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 5.30D-04 2.32D-03. 123 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 1.68D-06 1.35D-04. 123 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 4.45D-09 5.27D-06. 118 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 6.21D-12 2.10D-07. 45 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 2.31D-14 1.21D-08. 19 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 2.22D-15 3.54D-09. 1 vectors produced by pass 8 Test12= 4.45D-14 1.00D-09 XBig12= 4.90D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 798 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 423.502 -25.949 391.196 35.552 -53.221 302.195 1.92282455e+00 -1.93589225e+00 -7.63954022e-01 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 6 6 6 8 6 8 6 1 6 1 6 9 9 9 6 6 6 6 6 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000222353 -0.000327735 -0.000121535 0.000531064 0.001962584 0.001511347 0.000134956 0.003015341 0.001834368 -0.002638775 -0.006689675 -0.003492274 0.004068898 0.005450222 0.002260447 -0.001859514 -0.002686034 -0.001726928 0.000093495 0.000334193 0.000331834 -0.000150903 0.000034499 0.000050244 -0.000194680 0.000104678 0.000001979 0.000010104 0.000110344 -0.000037026 0.000292407 0.000180388 -0.000047036 -0.000022192 -0.000124311 -0.000020815 -0.000066529 -0.000036653 -0.000131948 0.000053010 -0.000013882 0.000045545 -0.000019291 -0.000012640 -0.000059832 0.000038303 0.000054627 0.000142403 -0.000020599 0.000019276 0.000120051 -0.000010251 0.000016828 0.000056496 0.000054411 0.000115014 -0.000037306 -0.000005597 -0.000039062 -0.000011853 -0.000054975 -0.000184592 -0.000207803 0.000050285 -0.000083704 -0.000000783 0.000083580 -0.000047824 0.000069954 -0.000051360 -0.000190979 -0.000022555 0.000026122 0.000003204 0.000007024 -0.000031725 0.000068233 -0.000106656 0.000032816 0.000051210 0.000008103 0.000044383 0.000128565 0.000048509 -0.000044514 -0.000032032 -0.000109368 -0.000005077 -0.000061184 -0.000037460 -0.000962612 -0.000555916 0.000468560 -0.000022452 0.000024128 -0.000399543 0.000615371 -0.000498539 -0.000467568 -0.000015211 -0.000142438 -0.000011833 -0.000031950 0.000009435 0.000079891 0.000054787 0.000011792 -0.000017769 0.000037080 -0.000002236 0.000014319 0.000273676 0.000142587 0.000032865 -0.000015149 0.000003431 -0.000014290 -0.000002066 -0.000041704 0.000023040 -0.000045951 -0.000053913 -0.000018878 -0.000001021 -0.000015520 -0.000005920 0.006689675 0.001096018 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1276.66537603651 -1276.66537790282 -0.000001866305 -1276.66537790159 0.000000001230 -1276.66537792434 -0.000000022756 -1276.66537792507 -0.000000000731 -1276.66537792522 -0.000000000150 -1276.66537792531 -0.000000000083 -1276.66537792533 -0.000000000020 -1276.66537792541 -0.000000000088 -1276.66537792517 0.000000000247 -1276.66537792530 -0.000000000131 -1276.66537792527 0.000000000030 -1276.66537792524 0.000000000025 -1276.66537792513 0.000000000110 -1276.66537793 14 1.265196393089e+03 -7.680955979548e+03 2.788571952526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=13712769307. IVT= 1007082 IEndB= 1007082 NGot= 26843545600 MDV= 13225830694 LenX= 13225830694 LenY= 13225500644 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= 165025 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT102547.300S 2025-03-15T07:04:49.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C O C O C C C F F F C C C C C N C C C C C C C C -0.094174 0.241117 0.426369 -0.291526 0.302576 -0.432980 -0.543696 -0.458265 1.258502 -0.296341 -0.300104 -0.300244 0.483938 0.182324 0.096386 0.479970 -0.170513 -0.596169 -0.080408 -0.220124 0.376783 -0.052839 -0.201849 0.050998 -0.065218 0.205490 0.00000 -14.35152 -10.45450 -10.33034 -10.24631 -10.24545 -10.24379 -10.24308 -10.23135 -10.22633 -10.22544 -10.22370 -10.22325 -10.21596 -10.21448 -10.21017 -10.21010 -10.19994 -10.19874 -10.19857 -10.19805 -10.19723 -1.32580 -1.23967 -1.23745 -1.11707 -1.02819 -0.92189 -0.89614 -0.87428 -0.84861 -0.81862 -0.77653 -0.77486 -0.76507 -0.75333 -0.73098 -0.70583 -0.68423 -0.64456 -0.64013 -0.62667 -0.61407 -0.60671 -0.60380 -0.58944 -0.56937 -0.56704 -0.54620 -0.52610 -0.51959 -0.49620 -0.49129 -0.48879 -0.48663 -0.48262 -0.47673 -0.46840 -0.46341 -0.45620 -0.45566 -0.44511 -0.44236 -0.43858 -0.43646 -0.42748 -0.42477 -0.42398 -0.41650 -0.40885 -0.40020 -0.39941 -0.38538 -0.38162 -0.37277 -0.36921 -0.36727 -0.36215 -0.35387 -0.34840 -0.34468 -0.34328 -0.31635 -0.29134 -0.28757 -0.28081 -0.27209 -0.25949 -0.25284 -0.06435 -0.06250 -0.03810 -0.01787 -0.01386 -0.00440 0.00761 0.00948 0.01489 0.01789 0.02138 0.02781 0.03256 0.03425 0.03740 0.03964 0.04664 0.05174 0.05315 0.05447 0.05602 0.05801 0.06202 0.06358 0.06791 0.07485 0.07778 0.07961 0.08359 0.08715 0.09105 0.09619 0.09946 0.10584 0.10795 0.11147 0.11512 0.11715 0.12030 0.12099 0.12400 0.12883 0.13133 0.13721 0.14005 0.14202 0.14292 0.14596 0.14838 0.15268 0.15591 0.16109 0.16325 0.16807 0.17044 0.17247 0.17438 0.17961 0.18115 0.18437 0.18625 0.18934 0.19022 0.19324 0.19542 0.19780 0.20166 0.20399 0.20696 0.20995 0.21118 0.21408 0.21957 0.22110 0.22445 0.22675 0.22980 0.23113 0.23249 0.23634 0.24017 0.24424 0.24865 0.24912 0.25046 0.25447 0.25779 0.25897 0.26189 0.26406 0.26733 0.26896 0.27183 0.27290 0.27826 0.28285 0.28538 0.28770 0.28904 0.29164 0.29268 0.29650 0.29728 0.30327 0.30461 0.30762 0.31237 0.31798 0.31914 0.32870 0.33045 0.33157 0.33635 0.33992 0.34258 0.34515 0.35131 0.35654 0.36407 0.36575 0.36776 0.37447 0.37870 0.37912 0.38153 0.38768 0.39357 0.39739 0.40246 0.40376 0.40962 0.41463 0.41707 0.42040 0.42930 0.44147 0.44203 0.45031 0.45500 0.46736 0.47539 0.48120 0.49928 0.50921 0.52554 0.54149 0.54975 0.56487 0.57361 0.58589 0.59669 0.60065 0.62038 0.65202 0.66311 0.67141 0.68340 0.68854 0.69038 0.70602 0.71318 0.71764 0.72552 0.72904 0.73318 0.74246 0.74646 0.74901 0.75628 0.76082 0.76580 0.77545 0.77893 0.78396 0.78757 0.79154 0.80393 0.80465 0.81555 0.82154 0.82492 0.83097 0.83923 0.84456 0.85450 0.85679 0.86781 0.87239 0.88356 0.88943 0.89013 0.89348 0.90332 0.90691 0.90844 0.91276 0.92549 0.92969 0.93474 0.94334 0.95135 0.95628 0.96580 0.97325 0.98581 0.99700 1.00353 1.01107 1.01700 1.02115 1.02470 1.03488 1.03703 1.04566 1.05282 1.06178 1.07343 1.07867 1.08915 1.10249 1.12027 1.12548 1.13808 1.14293 1.15175 1.16137 1.16910 1.17386 1.18127 1.19168 1.20887 1.21917 1.22346 1.23315 1.24391 1.24518 1.25853 1.27069 1.27948 1.29306 1.29754 1.31187 1.31734 1.32289 1.34047 1.34365 1.35218 1.35444 1.37098 1.37531 1.38002 1.38347 1.38856 1.39762 1.40581 1.41193 1.41836 1.43092 1.43504 1.44160 1.45477 1.45885 1.47207 1.49010 1.49583 1.49997 1.51183 1.52248 1.52673 1.54001 1.54953 1.56188 1.58476 1.60304 1.61194 1.63880 1.64102 1.65582 1.66088 1.67808 1.68704 1.69573 1.69727 1.70569 1.70921 1.71811 1.74012 1.74894 1.75144 1.76189 1.77116 1.77929 1.78891 1.79331 1.79788 1.81440 1.82447 1.83046 1.84604 1.85164 1.85982 1.86911 1.88003 1.88460 1.88896 1.90205 1.90624 1.91323 1.91779 1.92449 1.92875 1.93022 1.93494 1.94347 1.94847 1.95073 1.95541 1.96933 1.97101 1.97607 1.98285 1.98933 1.99859 2.00238 2.01023 2.01854 2.02613 2.02923 2.03443 2.03971 2.04466 2.04852 2.05121 2.06412 2.06691 2.06962 2.08521 2.08881 2.09981 2.10564 2.10814 2.12572 2.13748 2.15662 2.16938 2.17644 2.18406 2.18702 2.20360 2.20827 2.23347 2.24674 2.26609 2.28574 2.29687 2.29757 2.30537 2.32432 2.33788 2.35484 2.38372 2.39000 2.39540 2.39945 2.39979 2.40959 2.41424 2.41733 2.43464 2.43997 2.44934 2.46012 2.47090 2.47330 2.49031 2.49680 2.50442 2.51994 2.52742 2.53833 2.54856 2.56571 2.56704 2.57383 2.58277 2.58875 2.59449 2.59619 2.60101 2.61188 2.61545 2.62020 2.62287 2.64091 2.64363 2.65911 2.66514 2.68861 2.70043 2.71355 2.72654 2.74976 2.75973 2.77492 2.78927 2.80485 2.82216 2.82614 2.83335 2.83892 2.84384 2.85131 2.85783 2.86901 2.88002 2.89252 2.91138 2.96877 3.00708 3.03414 3.05555 3.06298 3.07278 3.08408 3.09368 3.11506 3.18096 3.19758 3.20212 3.23118 3.24339 3.25515 3.26424 3.27251 3.27823 3.28883 3.29975 3.34079 3.35178 3.35803 3.38546 3.41677 3.42587 3.43467 3.47007 3.47979 3.52895 3.53963 3.57778 3.63492 3.83300 3.90306 4.24645 4.30250 4.31877 4.32960 4.36571 4.38276 4.40929 4.44747 4.49103 4.51151 4.52635 4.55474 4.56796 4.57246 4.60069 4.62146 4.67448 4.68474 4.70804 4.80377 4.86853 4.90784 4.95259 6.37566 6.58652 7.09127 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 C C C O C O C H C H C F F F C C C C C N C C C C C C C C H H H H H H H H H H H H H H -0.418814 0.355304 0.307589 -0.289631 -0.198827 -0.434576 -0.741408 0.173659 -0.614971 0.165668 1.270941 -0.295829 -0.299904 -0.301162 0.514092 0.008642 -0.081453 0.463287 -0.157517 -0.596238 -0.229402 -0.377134 0.317549 -0.182196 -0.365014 -0.070666 -0.203318 0.166729 0.174227 0.143931 0.170998 0.159723 0.169145 0.135022 0.165442 0.163690 0.156424 0.126007 0.138963 0.142063 0.141704 0.127258 0.00000 2.03041247e+00 -1.81343253e+00 -6.30702545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1608 -4.6093 -1.6031 7.1028 -160.5728 -156.0829 -152.5721 6.0347 -2.1513 -9.2094 -4.1635 0.3264 3.8371 6.0347 -2.1513 -9.2094 -473.8037 -585.2892 -71.7167 -244.4478 -306.7062 -124.6159 -261.8294 -220.3613 -30.8809 2.8099 -9215.0386 -3165.5749 -3162.7399 -120.3490 72.1167 -547.8012 -617.0923 499.0965 -662.2774 -2607.2401 -2048.7564 -1143.7487 -410.0118 291.4077 -220.7562 0 -1276.6653779 7.81E-9 3.88E-6 -3.0954767,0.2426591,2.8528176,4.4866689,-1.5994356,-6.8469627 C01[X(C20H16F3N1O2)] 2.0304125 -1.8134325 -0.6307025 0.000002722 0.000004291 -0.000004201 0.000001020 0.000001487 -0.000003001 0.000000061 0.000003855 -0.000005180 -0.000003338 0.000006510 -0.000005811 -0.000003944 0.000006549 -0.000007600 -0.000002756 0.000005425 -0.000004757 0.000000146 0.000001247 -0.000001841 -0.000001740 0.000001708 -0.000001201 0.000001708 -0.000000593 -0.000000316 0.000002917 0.000000347 -0.000000878 0.000002072 0.000000646 -0.000001120 -0.000000106 0.000001060 -0.000001059 0.000003723 -0.000000870 -0.000000058 0.000003596 0.000001504 -0.000003476 0.000001152 -0.000002306 0.000002410 0.000003348 -0.000003216 0.000003062 0.000002836 -0.000005331 0.000005050 0.000000456 -0.000005733 0.000006020 -0.000000255 -0.000007520 0.000008318 -0.000000504 -0.000009011 0.000010053 -0.000001194 -0.000004206 0.000005144 -0.000000860 -0.000002333 0.000002750 -0.000000965 0.000000110 0.000000021 0.000001376 0.000000533 -0.000000141 0.000001113 -0.000001070 0.000000444 -0.000000900 -0.000001729 0.000002087 -0.000002741 -0.000001220 0.000002343 -0.000003314 -0.000000729 0.000001284 0.000002870 0.000004899 -0.000005982 0.000005859 0.000001631 -0.000004585 -0.000005716 0.000008122 -0.000005526 -0.000002338 0.000008876 -0.000008048 -0.000005020 0.000008421 -0.000007668 0.000005120 -0.000003391 0.000002132 0.000004339 -0.000006511 0.000005756 -0.000003112 -0.000004521 0.000005959 -0.000002720 -0.000001399 0.000002322 0.000002908 0.000000033 -0.000001965 0.000002771 -0.000001243 0.000000395 -0.000001243 -0.000002135 0.000002890 -0.000004830 -0.000001676 0.000003503 -0.000004518 -0.000000511 0.000002473 343.2147095999998 AuxInfo=1/0/N:1,5,26,25,27,24,28,17,21,16,22,19,2,18,23,15,7,9,3,11,12,13,14,20,6,4/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,19.3,24.1,25.1/rA:42nC3C3C3OCO1CHCHCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s2;s7;s7;s9;s9;s11;s11;s11;s9;s15;s16;s17;s18;s19;s18;s15s21;s7;s23;s24;s25;s26;s23s27;s1;s1;s5;s5;s5;s16;s17;s21;s22;s24;s25;s26;s27;s28;/rC:4.7784,-.3733,.4532;4.257,.6175,-.2796;5.0221,1.2063,-1.4224;6.1505,.5341,-1.7121;6.9518,1.0739,-2.7822;4.6649,2.2011,-2.0322;2.8665,1.207,-.1091;2.9116,2.2409,-.4558;2.3174,1.23,1.3514;2.3767,.227,1.7826;3.1401,2.1164,2.2914;3.3544,3.3612,1.7918;2.5148,2.2763,3.4875;4.3609,1.5998,2.5747;.8568,1.6573,1.3688;-.12,.7539,1.8005;-1.4693,1.0927,1.7757;-1.8554,2.3609,1.3144;-3.2424,2.7178,1.2767;-4.3693,3.0064,1.244;-.8819,3.2787,.8854;.4614,2.9223,.9129;1.8829,.4724,-1.0218;1.6858,-.9087,-.9033;.7443,-1.5646,-1.6972;-.007,-.846,-2.6318;.1953,.5289,-2.7681;1.1347,1.1821,-1.9667;5.7614,-.7732,.2356;4.2516,-.8034,1.2979;6.3783,1.1032,-3.7115;7.799,.3953,-2.879;7.2956,2.0803,-2.531;.1753,-.2309,2.1482;-2.2213,.3844,2.1054;-1.1827,4.2579,.5293;1.2015,3.6354,.5683;2.2764,-1.4802,-.1933;.6006,-2.6359,-1.5901;-.739,-1.355,-3.2516;-.3778,1.0952,-3.4962;1.2848,2.2517,-2.0741; Gaussian 09 GINC-G89NODES1 G23BLIMBURG product1.4 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 0 343.2147095999998 AuxInfo=1/0/N:1,5,26,25,27,24,28,17,21,16,22,19,2,18,23,15,7,9,3,11,12,13,14,20,6,4/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,19.3,24.1,25.1/rA:42nC3C3C3OCO1CHCHCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s2;s7;s7;s9;s9;s11;s11;s11;s9;s15;s16;s17;s18;s19;s18;s15s21;s7;s23;s24;s25;s26;s23s27;s1;s1;s5;s5;s5;s16;s17;s21;s22;s24;s25;s26;s27;s28;/rC:4.7784,-.3733,.4532;4.257,.6175,-.2796;5.0221,1.2063,-1.4224;6.1505,.5341,-1.7121;6.9518,1.0739,-2.7822;4.6649,2.2011,-2.0322;2.8665,1.207,-.1091;2.9116,2.2409,-.4558;2.3174,1.23,1.3514;2.3767,.227,1.7826;3.1401,2.1164,2.2914;3.3544,3.3612,1.7918;2.5148,2.2763,3.4875;4.3609,1.5998,2.5747;.8568,1.6573,1.3688;-.12,.7539,1.8005;-1.4693,1.0927,1.7757;-1.8554,2.3609,1.3144;-3.2424,2.7178,1.2767;-4.3693,3.0064,1.244;-.8819,3.2787,.8854;.4614,2.9223,.9129;1.8829,.4724,-1.0218;1.6858,-.9087,-.9033;.7443,-1.5646,-1.6972;-.007,-.846,-2.6318;.1953,.5289,-2.7681;1.1347,1.1821,-1.9667;5.7614,-.7732,.2356;4.2516,-.8034,1.2979;6.3783,1.1032,-3.7115;7.799,.3953,-2.879;7.2956,2.0803,-2.531;.1753,-.2309,2.1482;-2.2213,.3844,2.1054;-1.1827,4.2579,.5293;1.2015,3.6354,.5683;2.2764,-1.4802,-.1933;.6006,-2.6359,-1.5901;-.739,-1.355,-3.2516;-.3778,1.0952,-3.4962;1.2848,2.2517,-2.0741; product1.4 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 12 12 12 16 12 16 12 1 12 1 12 19 19 19 12 12 12 12 12 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -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 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3358875.1.iqtc06.q/Gau-85745.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 1 1 1 2 2 3 3 4 5 5 5 7 7 7 9 9 9 11 11 11 15 15 16 16 17 17 18 18 19 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 29 30 3 7 4 6 5 31 32 33 8 9 23 10 11 15 12 13 14 16 22 17 34 18 35 19 21 20 22 36 37 24 28 25 38 26 39 27 40 28 41 42 1.3381 1.0833 1.0845 1.496 1.5199 1.3451 1.2202 1.4418 1.0924 1.0897 1.0927 1.0913 1.5605 1.5297 1.0933 1.5318 1.5219 1.3582 1.3591 1.3555 1.3988 1.4015 1.3914 1.0854 1.4037 1.0843 1.4326 1.405 1.1638 1.3901 1.0844 1.0839 1.4001 1.3987 1.3954 1.0861 1.3979 1.0861 1.3963 1.0858 1.3969 1.0859 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 29 1 1 3 2 2 4 3 4 4 4 31 31 32 2 2 2 8 8 9 7 7 7 10 10 11 9 9 9 12 12 13 9 9 16 15 15 17 16 16 18 17 17 19 18 18 22 15 15 21 7 7 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 3 7 7 4 6 6 5 31 32 33 32 33 33 8 9 23 9 23 23 10 11 15 11 15 15 12 13 14 13 14 14 16 22 22 17 34 34 18 35 35 19 21 21 22 36 36 21 37 37 24 28 28 25 38 38 26 39 39 27 40 40 28 41 41 27 42 42 121.1276 122.0691 116.7962 120.6966 125.6113 113.6328 113.3818 123.5703 123.0475 116.0409 110.4628 105.3547 110.4299 110.4402 109.6412 110.4487 107.0962 115.633 109.5747 107.3322 106.9786 109.8285 109.6663 113.1983 110.6432 105.0515 107.7654 110.2382 112.912 111.1642 113.0415 106.7665 106.5043 105.9789 119.4952 121.3624 119.0976 120.9597 119.661 119.3744 119.5098 120.5363 119.9536 120.0008 119.998 120.0008 119.7393 119.8636 120.396 120.6941 120.2991 119.005 120.9128 120.2233 118.8386 120.7002 119.8577 119.4399 120.0874 119.7873 120.1246 119.5759 120.1926 120.2305 120.1215 120.1654 119.713 120.6679 119.5283 119.8034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 18 18 19 19 20 20 40 40 -1 -2 179.8839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0046 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 29 29 30 30 1 1 7 7 1 1 1 3 3 3 2 6 3 3 3 2 2 2 8 8 8 23 23 23 2 2 8 8 9 9 7 7 7 10 10 10 15 15 15 7 7 10 10 11 11 9 9 22 22 9 9 16 16 15 15 34 34 16 16 35 35 17 17 19 19 18 18 36 36 7 7 28 28 7 7 24 24 23 23 38 38 24 24 39 39 25 25 40 40 26 26 41 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 2 2 2 2 3 3 3 3 7 7 7 7 7 7 4 4 5 5 5 9 9 9 9 9 9 9 9 9 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 3 7 3 7 4 6 4 6 8 9 23 8 9 23 5 5 31 32 33 10 11 15 10 11 15 10 11 15 24 28 24 28 24 28 12 13 14 12 13 14 12 13 14 16 22 16 22 16 22 17 34 17 34 21 37 21 37 18 35 18 35 19 21 19 21 22 36 22 36 15 37 15 37 25 38 25 38 27 42 27 42 26 39 26 39 27 40 27 40 28 41 28 41 23 42 23 42 -0.2005 176.8141 178.7982 -4.1872 7.9956 -171.7652 -169.3554 10.8838 152.3089 32.752 -91.9935 -30.4931 -150.05 85.2045 -178.3863 1.3759 -59.7557 -179.0314 61.7001 -53.3484 63.6005 -172.0922 -172.776 -55.827 68.4803 71.2658 -171.7853 -47.478 58.9894 -122.8612 174.7618 -7.0889 -69.0568 109.0925 50.4022 170.3671 -70.5906 170.0324 -70.0027 49.0396 -74.1254 45.8395 164.8818 115.5657 -61.9786 -4.3249 178.1308 -118.4518 64.0039 -177.2634 1.9271 0.3368 179.5274 177.4287 -2.0831 -0.1252 -179.6369 -0.1969 179.5657 -179.3898 0.3729 179.6203 -0.155 -0.1438 -179.919 0.3625 179.9868 -179.4128 0.2116 -0.2214 179.2965 -179.8438 -0.3258 177.122 -3.4304 -1.0525 178.3951 -177.4307 2.3518 0.7568 -179.4608 0.5521 -179.7461 -178.8978 0.8041 0.2586 179.9051 -179.4423 0.2043 -0.5517 179.5462 179.8019 -0.1002 0.0393 -179.7425 179.9418 0.16 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00061 0.00159 0.00257 0.00345 0.00353 0.00756 0.01015 0.01542 0.01581 0.01697 0.01718 0.01725 0.01774 0.01779 0.01817 0.02082 0.02158 0.02305 0.02328 0.02461 0.02491 0.02569 0.02602 0.02809 0.02831 0.02872 0.02875 0.02939 0.04209 0.04406 0.04853 0.05101 0.05192 0.05799 0.05924 0.06109 0.06819 0.08296 0.08468 0.09552 0.09744 0.10093 0.10430 0.10831 0.11463 0.11523 0.11756 0.11964 0.12071 0.12174 0.12265 0.12829 0.12949 0.13002 0.14958 0.15792 0.16849 0.17916 0.18736 0.18778 0.18827 0.19052 0.19081 0.19207 0.19345 0.19496 0.19613 0.20623 0.20907 0.21807 0.21918 0.23611 0.24033 0.24282 0.25050 0.25652 0.28900 0.29608 0.30160 0.30904 0.32054 0.32309 0.32709 0.32775 0.34137 0.34193 0.34315 0.34715 0.35018 0.35174 0.35829 0.35871 0.35996 0.36149 0.36217 0.36245 0.36340 0.36469 0.36512 0.36743 0.36851 0.36986 0.37395 0.39668 0.41562 0.41922 0.42355 0.42490 0.43476 0.46754 0.47011 0.47059 0.47105 0.47212 0.51332 0.51343 0.51775 0.61815 0.83697 1.23050 Angle between quadratic step and forces= 80.43 degrees. 1 2 0.00043135 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.52856 2.04714 2.04939 2.82700 2.87228 2.54181 2.30586 2.72452 2.06438 2.05931 2.06493 2.06235 2.94885 2.89076 2.06610 2.89466 2.87606 2.56670 2.56834 2.56159 2.64340 2.64854 2.62936 2.05103 2.65253 2.04910 2.70723 2.65508 2.19919 2.62685 2.04930 2.04833 2.64587 2.64308 2.63684 2.05237 2.64173 2.05245 2.63867 2.05196 2.63976 2.05214 2.05122 2.11407 2.13051 2.03848 2.10655 2.19233 1.98327 1.97889 2.15671 2.14758 2.02530 1.92794 1.83879 1.92736 1.92755 1.91360 1.92769 1.86918 2.01818 1.91244 1.87330 1.86713 1.91687 1.91404 1.97568 1.93109 1.83349 1.88086 1.92402 1.97069 1.94018 1.97295 1.86343 1.85885 1.84968 2.08558 2.11817 2.07865 2.11115 2.08848 2.08348 2.08584 2.10375 2.09358 2.09441 2.09436 2.09441 2.08985 2.09202 2.10131 2.10651 2.09961 2.07703 2.11033 2.09829 2.07412 2.10662 2.09191 2.08462 2.09592 2.09068 2.09657 2.08699 2.09776 2.09842 2.09652 2.09728 2.08939 2.10605 2.08616 2.09096 3.13957 3.14167 -0.00350 3.08599 3.12062 -0.07308 0.13955 -2.99787 -2.95581 0.18996 2.65829 0.57163 -1.60559 -0.53221 -2.61887 1.48710 -3.11343 0.02401 -1.04293 -3.12469 1.07687 -0.93111 1.11004 -3.00357 -3.01551 -0.97437 1.19521 1.24382 -2.99822 -0.82865 1.02956 -2.14433 3.05017 -0.12372 -1.20527 1.90402 0.87968 2.97347 -1.23204 2.96762 -1.22178 0.85590 -1.29373 0.80005 2.87773 2.01700 -1.08173 -0.07548 3.10897 -2.06737 1.11708 -3.09383 0.03364 0.00588 3.13334 3.09671 -0.03636 -0.00218 -3.13526 -0.00344 3.13401 -3.13094 0.00651 3.13497 -0.00270 -0.00251 -3.14018 0.00633 3.14136 -3.13134 0.00369 -0.00386 3.12932 -3.13887 -0.00569 3.09136 -0.05987 -0.01837 3.11358 -3.09675 0.04105 0.01321 -3.13218 0.00964 -3.13716 -3.12236 0.01403 0.00451 3.13994 -3.13186 0.00357 -0.00963 3.13367 3.13814 -0.00175 0.00069 -3.13710 3.14058 0.00279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00006 -0.00011 -0.00010 -0.00016 -0.00015 0.00023 0.00027 0.00026 0.00028 0.00031 0.00030 0.00002 0.00001 -0.00007 -0.00008 -0.00008 -0.00026 -0.00024 -0.00023 -0.00022 -0.00020 -0.00020 -0.00019 -0.00018 -0.00017 -0.00015 -0.00020 -0.00014 -0.00020 -0.00018 -0.00024 -0.00016 -0.00015 -0.00016 -0.00015 -0.00014 -0.00014 -0.00015 -0.00014 -0.00015 -0.00010 -0.00008 -0.00009 -0.00006 -0.00010 -0.00007 0.00004 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00007 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00006 -0.00011 -0.00010 -0.00016 -0.00015 0.00023 0.00027 0.00026 0.00028 0.00031 0.00030 0.00002 0.00001 -0.00007 -0.00008 -0.00008 -0.00026 -0.00024 -0.00023 -0.00022 -0.00020 -0.00020 -0.00019 -0.00018 -0.00017 -0.00015 -0.00020 -0.00014 -0.00020 -0.00018 -0.00024 -0.00016 -0.00015 -0.00016 -0.00015 -0.00014 -0.00014 -0.00015 -0.00014 -0.00015 -0.00010 -0.00008 -0.00009 -0.00006 -0.00010 -0.00007 0.00004 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 2.52857 2.04714 2.04939 2.82702 2.87229 2.54180 2.30586 2.72452 2.06438 2.05931 2.06493 2.06235 2.94887 2.89077 2.06610 2.89466 2.87606 2.56670 2.56834 2.56159 2.64340 2.64854 2.62936 2.05103 2.65253 2.04910 2.70723 2.65508 2.19919 2.62685 2.04930 2.04833 2.64587 2.64309 2.63684 2.05237 2.64173 2.05245 2.63867 2.05196 2.63976 2.05214 2.05121 2.11407 2.13053 2.03846 2.10653 2.19233 1.98329 1.97888 2.15672 2.14758 2.02530 1.92793 1.83879 1.92737 1.92756 1.91359 1.92769 1.86916 2.01819 1.91251 1.87328 1.86713 1.91683 1.91404 1.97569 1.93106 1.83350 1.88085 1.92403 1.97069 1.94019 1.97294 1.86343 1.85886 1.84968 2.08558 2.11818 2.07865 2.11115 2.08848 2.08348 2.08584 2.10375 2.09358 2.09441 2.09436 2.09441 2.08985 2.09202 2.10131 2.10651 2.09962 2.07703 2.11034 2.09828 2.07412 2.10662 2.09192 2.08460 2.09592 2.09068 2.09657 2.08699 2.09776 2.09842 2.09652 2.09728 2.08939 2.10606 2.08616 2.09096 3.13956 3.14167 -0.00350 3.08604 3.12063 -0.07302 0.13943 -2.99797 -2.95597 0.18981 2.65852 0.57190 -1.60533 -0.53193 -2.61855 1.48740 -3.11341 0.02402 -1.04300 -3.12477 1.07679 -0.93136 1.10980 -3.00381 -3.01573 -0.97457 1.19501 1.24363 -2.99840 -0.82882 1.02941 -2.14454 3.05002 -0.12392 -1.20545 1.90379 0.87952 2.97331 -1.23220 2.96748 -1.22192 0.85576 -1.29388 0.79991 2.87758 2.01690 -1.08181 -0.07557 3.10890 -2.06747 1.11701 -3.09380 0.03366 0.00589 3.13334 3.09668 -0.03639 -0.00219 -3.13526 -0.00344 3.13400 -3.13093 0.00651 3.13496 -0.00271 -0.00251 -3.14018 0.00633 3.14137 -3.13133 0.00370 -0.00387 3.12931 -3.13887 -0.00569 3.09133 -0.05991 -0.01834 3.11360 -3.09672 0.04105 0.01319 -3.13223 0.00963 -3.13717 -3.12236 0.01403 0.00451 3.13993 -3.13186 0.00356 -0.00962 3.13369 3.13814 -0.00174 0.00069 -3.13707 3.14058 0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001573 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.689075e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 5 5 5 7 7 7 9 9 9 11 11 11 15 15 16 16 17 17 18 18 19 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 29 30 3 7 4 6 5 31 32 33 8 9 23 10 11 15 12 13 14 16 22 17 34 18 35 19 21 20 22 36 37 24 28 25 38 26 39 27 40 28 41 42 1.3381 1.0833 1.0845 1.496 1.5199 1.3451 1.2202 1.4418 1.0924 1.0897 1.0927 1.0913 1.5605 1.5297 1.0933 1.5318 1.5219 1.3582 1.3591 1.3555 1.3988 1.4015 1.3914 1.0854 1.4037 1.0843 1.4326 1.405 1.1638 1.3901 1.0844 1.0839 1.4001 1.3987 1.3954 1.0861 1.3979 1.0861 1.3963 1.0858 1.3969 1.0859 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 29 1 1 3 2 2 4 3 4 4 4 31 31 32 2 2 2 8 8 9 7 7 7 10 10 11 9 9 9 12 12 13 9 9 16 15 15 17 16 16 18 17 17 19 18 18 22 15 15 21 7 7 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 3 7 7 4 6 6 5 31 32 33 32 33 33 8 9 23 9 23 23 10 11 15 11 15 15 12 13 14 13 14 14 16 22 22 17 34 34 18 35 35 19 21 21 22 36 36 21 37 37 24 28 28 25 38 38 26 39 39 27 40 40 28 41 41 27 42 42 121.1276 122.0691 116.7962 120.6966 125.6113 113.6328 113.3818 123.5703 123.0475 116.0409 110.4628 105.3547 110.4299 110.4402 109.6412 110.4487 107.0962 115.633 109.5747 107.3322 106.9786 109.8285 109.6663 113.1983 110.6432 105.0515 107.7654 110.2382 112.912 111.1642 113.0415 106.7665 106.5043 105.9789 119.4952 121.3624 119.0976 120.9597 119.661 119.3744 119.5098 120.5363 119.9536 120.0008 119.998 120.0008 119.7393 119.8636 120.396 120.6941 120.2991 119.005 120.9128 120.2233 118.8386 120.7002 119.8577 119.4399 120.0874 119.7873 120.1246 119.5759 120.1926 120.2305 120.1215 120.1654 119.713 120.6679 119.5283 119.8034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 18 19 20 40 -1 179.8839 -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 29 29 30 30 1 1 7 7 1 1 1 3 3 3 2 6 3 3 3 2 2 2 8 8 8 23 23 23 2 2 8 8 9 9 7 7 7 10 10 10 15 15 15 7 7 10 10 11 11 9 9 22 22 9 9 16 16 15 15 34 34 16 16 35 35 17 17 19 19 18 18 36 36 7 7 28 28 7 7 24 24 23 23 38 38 24 24 39 39 25 25 40 40 26 26 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 2 2 2 2 3 3 3 3 7 7 7 7 7 7 4 4 5 5 5 9 9 9 9 9 9 9 9 9 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 3 7 3 7 4 6 4 6 8 9 23 8 9 23 5 5 31 32 33 10 11 15 10 11 15 10 11 15 24 28 24 28 24 28 12 13 14 12 13 14 12 13 14 16 22 16 22 16 22 17 34 17 34 21 37 21 37 18 35 18 35 19 21 19 21 22 36 22 36 15 37 15 37 25 38 25 38 27 42 27 42 26 39 26 39 27 40 27 40 28 41 28 41 23 42 23 -0.2005 176.8141 178.7982 -4.1872 7.9956 -171.7652 -169.3554 10.8838 152.3089 32.752 -91.9935 -30.4931 -150.05 85.2045 -178.3863 1.3759 -59.7557 -179.0314 61.7001 -53.3484 63.6005 -172.0922 -172.776 -55.827 68.4803 71.2658 -171.7853 -47.478 58.9894 -122.8612 174.7618 -7.0889 -69.0568 109.0925 50.4022 170.3671 -70.5906 170.0324 -70.0027 49.0396 -74.1254 45.8395 164.8818 115.5657 -61.9786 -4.3249 178.1308 -118.4518 64.0039 -177.2634 1.9271 0.3368 179.5274 177.4287 -2.0831 -0.1252 -179.6369 -0.1969 179.5657 -179.3898 0.3729 179.6203 -0.155 -0.1438 -179.919 0.3625 179.9868 -179.4128 0.2116 -0.2214 179.2965 -179.8438 -0.3258 177.122 -3.4304 -1.0525 178.3951 -177.4307 2.3518 0.7568 -179.4608 0.5521 -179.7461 -178.8978 0.8041 0.2586 179.9051 -179.4423 0.2043 -0.5517 179.5462 179.8019 -0.1002 0.0393 -179.7425 179.9418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 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) -0.0989069940 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.338059 0.000000 2.464162 1.495986 0.000000 2.719236 2.375770 1.345066 0.000000 4.157590 3.705845 2.364439 1.441754 0.000000 3.580077 2.397006 1.220207 2.255698 2.657596 0.000000 2.543445 1.519948 2.524133 3.715805 4.883962 2.814365 0.000000 3.338400 2.115791 2.541376 3.870638 4.805953 2.358114 1.091348 0.000000 3.071473 2.607187 3.874208 4.955999 6.211979 4.231112 1.560467 2.154250 0.000000 2.809986 2.817911 4.269506 5.152536 6.518136 4.866732 2.186044 3.058093 1.093334 0.000000 3.501712 3.178797 4.261737 5.253085 6.431007 4.585410 2.581586 2.759514 1.531788 2.100375 0.000000 4.214965 3.554380 4.213745 5.299878 6.252608 4.205555 2.914094 2.550074 2.410634 3.283076 1.358238 0.000000 4.620782 4.469720 5.615885 6.579518 7.774466 5.924170 3.768656 3.963362 2.386801 2.669347 1.359105 2.181056 0.000000 2.927174 3.020447 4.070465 4.766097 5.973795 4.655924 3.096867 3.419846 2.410235 2.539485 1.355533 2.174481 2.167707 0.000000 4.510117 3.919209 5.034261 6.227134 7.397347 5.134621 2.534942 2.809274 1.521945 2.127706 2.505113 3.052838 2.760606 3.706252 0.000000 5.203929 4.848100 6.085479 7.190715 8.432963 6.299183 3.573697 4.061148 2.523767 2.551775 3.567336 4.343854 3.479327 4.625303 1.398827 0.000000 6.552296 6.102541 7.237327 8.398711 9.575510 7.304621 4.729144 5.048824 3.812898 3.942246 4.749851 5.330512 4.494946 5.906533 2.428009 1.391400 0.000000 7.226731 6.553053 7.491554 8.751692 9.798291 7.330795 5.065013 5.086542 4.323506 4.762708 5.096032 5.326366 4.881379 6.388272 2.802499 2.414600 1.403661 0.000000 8.635149 7.941906 8.824422 10.095894 11.094961 8.587252 6.443654 6.410962 5.755853 6.167123 6.490541 6.648007 6.182805 7.793844 4.235080 3.725592 2.456331 1.432606 0.000000 9.784087 9.079731 9.927134 11.203437 12.170159 9.643626 7.577933 7.515799 6.919447 7.315943 7.634135 7.751177 7.277111 8.942320 5.398820 4.841428 3.514917 2.596365 1.163760 0.000000 6.750079 5.903244 6.669189 7.983438 8.926382 6.359363 4.396764 4.155364 3.827539 4.553710 4.416412 4.332984 4.394701 5.758455 2.426029 2.791495 2.432353 1.405007 2.457494 3.516300 0.000000 5.450603 4.597947 5.403507 6.705239 7.693886 5.182990 3.125876 2.888123 2.549700 3.418960 3.118568 3.055250 3.355963 4.440379 1.401548 2.414094 2.796370 2.417433 3.727178 4.842740 1.390069 0.000000 3.357807 2.491643 3.248650 4.323508 5.399537 3.427659 1.529725 2.122761 2.528743 2.858047 3.906510 4.292613 4.897647 4.510692 2.858641 3.472225 4.409965 4.795766 6.049190 7.116506 4.376850 3.430081 0.000000 3.419236 3.054392 3.984191 4.761220 5.932302 4.451992 2.549724 3.409225 3.171190 2.996851 4.633879 5.317856 5.487317 5.054242 3.526227 3.651842 4.597505 5.305561 6.495400 7.523487 5.227518 4.412957 1.400137 0.000000 4.724188 4.371545 5.104271 5.799282 6.831745 5.446479 3.835102 4.551989 4.424771 4.240737 5.932940 6.576446 6.690965 6.429858 4.449093 4.284519 4.901261 5.589166 6.563277 7.462842 5.724730 5.198589 2.429462 1.395354 0.000000 5.713199 5.084879 5.564756 6.376890 7.220379 5.609891 4.339990 4.773057 5.057454 5.130273 6.551197 6.969015 7.318030 7.222731 4.797642 4.713571 5.032122 5.410512 6.200326 6.992307 5.490815 5.194597 2.811036 2.420132 1.397944 0.000000 5.674094 4.764208 5.056459 6.048057 6.778468 4.828586 3.829514 3.956790 4.686661 5.055500 6.065570 6.228533 6.896815 6.858913 4.338779 4.585030 4.871835 4.922326 5.741896 6.562867 4.697895 4.398739 2.429135 2.786671 2.414721 1.396326 0.000000 4.642372 3.593580 3.925394 5.063862 5.874996 3.674934 2.539744 2.561539 3.522881 4.063460 4.798600 4.878744 5.731532 5.586363 3.380652 3.993717 4.560090 4.593109 5.660105 6.628060 4.073984 3.431297 1.398660 2.409522 2.787368 2.420487 1.396903 0.000000 1.083299 2.112483 2.685864 2.377774 3.733074 3.897578 3.524314 4.205222 4.137518 3.853567 4.409967 5.030777 5.515000 3.614446 5.589917 6.274754 7.624765 8.306794 9.712809 10.859713 7.808606 6.496599 4.263272 4.233929 5.434493 6.442165 6.457460 5.484479 0.000000 1.084490 2.123071 3.468781 3.801936 5.240478 4.504106 2.817835 3.760132 2.806915 2.193636 3.278405 4.288640 4.158790 2.723505 4.193474 4.667892 6.045880 6.878165 8.280024 9.425360 6.571692 5.328697 3.552407 3.382301 4.674593 5.794829 5.895842 4.931019 1.846327 0.000000 4.699353 4.063703 2.662745 2.091239 1.092422 2.638405 5.031991 4.889997 6.491522 6.853128 6.895514 6.673067 8.254029 6.620686 7.523562 8.528360 9.575737 9.728137 10.956570 11.987113 8.864307 7.726852 5.276485 5.826954 6.551086 6.762925 6.280860 5.526838 4.413691 5.766447 0.000000 4.562605 4.399020 3.238903 2.024411 1.089738 3.714821 5.714919 5.758818 6.974240 7.152562 7.169405 7.096994 8.484858 6.558509 8.235905 9.205249 10.394862 10.707730 12.023893 13.110428 9.891540 8.637350 6.201207 6.555496 7.416620 7.907892 7.605614 6.772254 3.900938 5.609518 1.792317 0.000000 4.610943 4.054785 2.676103 2.091055 1.092712 2.680255 5.122971 4.852968 6.370074 6.799737 6.365913 5.988376 7.688722 5.908582 7.539580 8.689784 9.815616 9.930108 11.222881 12.295448 8.943152 7.699055 5.844670 6.561486 7.543217 7.867719 7.271661 6.251539 4.260224 5.678139 1.786024 1.792647 0.000000 4.907344 4.824329 6.189157 7.154701 8.481290 6.598982 3.795457 4.514179 2.712498 2.278035 3.784245 4.810009 3.681437 4.588283 2.153453 1.085358 2.143714 3.396560 4.597255 5.652518 3.876827 3.398622 3.668674 3.471665 4.109717 4.822813 4.974692 4.455257 5.929301 4.203211 8.636715 9.153374 8.828032 0.000000 7.231917 6.907342 8.098620 9.202336 10.416842 8.236514 5.609502 6.029364 4.677978 4.612027 5.637321 6.328304 5.283945 6.709907 3.411395 2.155208 1.084339 2.160083 2.678375 3.497169 3.414534 3.880696 5.160572 5.098030 5.201312 5.371950 5.441688 5.336776 8.280126 6.630392 10.407047 11.191515 10.721161 2.474754 0.000000 7.549043 6.595231 7.184703 8.524437 9.342037 6.707179 5.109872 4.669258 4.700455 5.521539 5.135888 4.794048 5.133097 6.479216 3.409816 3.875930 3.413811 2.160423 2.678196 3.497369 1.084444 2.152620 5.112053 6.080604 6.524735 6.117504 5.164998 4.589217 8.580108 7.465836 9.225251 10.354009 9.272988 4.961256 4.308860 0.000000 5.373738 4.377565 4.945719 6.269877 7.131171 4.562400 3.021253 2.432701 2.764820 3.804240 3.005754 2.491411 3.477549 4.260409 2.161511 3.401087 3.880237 3.394924 4.592535 5.646739 2.137379 1.083929 3.605135 4.800914 5.690510 5.637695 4.668463 3.528405 6.351315 5.434912 7.178357 8.118420 7.011581 4.300821 4.964541 2.464390 0.000000 2.811315 2.886267 4.033244 4.623060 5.923319 4.757978 2.752567 3.784043 3.119761 2.613199 4.455987 5.342440 5.264658 4.636114 3.781500 3.835301 4.952468 5.839477 7.088054 8.146196 5.812563 4.888765 2.157319 1.086068 2.148551 3.400325 3.872573 3.396488 3.581790 2.565808 5.989770 6.420990 6.582858 3.384937 5.384266 6.738903 5.282490 0.000000 5.171891 5.066622 5.860047 6.392510 7.451269 6.333233 4.700568 5.514537 5.152128 4.767131 6.640762 7.415182 7.319532 7.030378 5.220385 4.848339 5.432771 6.279847 7.186684 8.035380 6.580893 6.097334 3.410082 2.152300 1.086109 2.158221 3.401092 3.873452 5.782425 5.002844 7.201552 7.916132 8.243165 4.465365 5.544569 7.429366 6.659447 2.468763 0.000000 6.717969 6.138667 6.564820 7.307771 8.078925 6.582930 5.425721 5.837278 6.100051 6.128037 7.604152 8.027055 8.317952 8.287661 5.741808 5.509460 5.638898 5.991882 6.584750 7.239522 6.213349 6.089208 3.896882 3.404875 2.158727 1.085849 2.157672 3.405615 7.399613 6.775581 7.543903 8.723497 8.767858 5.590773 5.824051 6.782002 6.577276 4.296666 2.489129 0.000000 6.658843 5.661770 5.785468 6.790855 7.364315 5.366099 4.691462 4.623501 5.548044 6.017141 6.849449 6.857598 7.650732 7.717865 5.050566 5.313952 5.383672 5.189199 5.798189 6.484965 4.921398 4.845843 3.408969 3.872584 3.401473 2.157062 1.085946 2.152765 7.423372 6.929593 6.759514 8.229799 7.796319 5.824382 5.939826 5.182162 5.046458 4.958463 4.302471 2.488716 0.000000 5.048074 3.837306 3.935081 5.172627 5.831257 3.380759 2.730238 2.294704 3.720761 4.490604 4.745369 4.523234 5.696056 5.612399 3.519970 4.385184 4.873353 4.621196 5.651588 6.599147 3.808981 3.170146 2.151965 3.394076 3.872822 3.402274 2.153327 1.085457 5.875768 5.431957 5.472106 6.821149 6.030559 5.022176 5.766109 4.109863 2.983960 4.295106 4.958907 4.300049 2.474661 0.000000 0.3008806 0.1493893 0.1176892 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= 574 RedAO= T EigKep= 1.30D-06 NBF= 574 NBsUse= 571 1.00D-06 EigRej= 9.01D-07 NBFU= 571 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= 562 563 563 565 565 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1276.66537792533 -1276.66537792518 0.000000000154 -1276.66537792518 -0.000000000008 -1276.66537792515 0.000000000032 -1276.66537793 4 1.265196393089e+03 -7.680955979547e+03 2.788571952524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=13712769307. IVT= 1007082 IEndB= 1007082 NGot= 26843545600 MDV= 13225830694 LenX= 13225830694 LenY= 13225500644 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= 165025 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 26843544605 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=13711780249. 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= 165025 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 3.13D+02 9.04D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 8.83D+01 2.02D+00. 126 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 2.75D+00 1.86D-01. 126 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 1.74D-02 1.82D-02. 126 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 3.87D-05 5.77D-04. 120 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 5.23D-08 2.34D-05. 37 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 6.92D-11 7.58D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 1.45D-13 2.93D-08. 3 vectors produced by pass 8 Test12= 4.45D-14 1.00D-09 XBig12= 1.78D-14 1.09D-08. 2 vectors produced by pass 9 Test12= 4.45D-14 1.00D-09 XBig12= 1.32D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 795 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.099 -21.486 260.788 8.932 -14.444 232.182 426.031 -27.444 390.329 33.647 -54.585 300.241 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT46448.400S 2025-03-15T07:57:10.000 -14.35152 -10.45450 -10.33034 -10.24631 -10.24545 -10.24379 -10.24308 -10.23135 -10.22633 -10.22544 -10.22370 -10.22325 -10.21596 -10.21448 -10.21017 -10.21010 -10.19994 -10.19874 -10.19857 -10.19805 -10.19723 -1.32580 -1.23967 -1.23745 -1.11707 -1.02819 -0.92189 -0.89614 -0.87428 -0.84861 -0.81862 -0.77653 -0.77486 -0.76507 -0.75333 -0.73098 -0.70583 -0.68423 -0.64456 -0.64013 -0.62667 -0.61407 -0.60671 -0.60380 -0.58944 -0.56937 -0.56704 -0.54620 -0.52610 -0.51959 -0.49620 -0.49129 -0.48879 -0.48663 -0.48262 -0.47673 -0.46840 -0.46341 -0.45620 -0.45566 -0.44511 -0.44236 -0.43858 -0.43646 -0.42748 -0.42477 -0.42398 -0.41650 -0.40885 -0.40020 -0.39941 -0.38538 -0.38162 -0.37277 -0.36921 -0.36727 -0.36215 -0.35387 -0.34840 -0.34468 -0.34328 -0.31635 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35 36 37 38 39 40 41 42 C C C O C O C H C H C F F F C C C C C N C C C C C C C C H H H H H H H H H H H H H H -0.418814 0.355304 0.307589 -0.289631 -0.198827 -0.434576 -0.741407 0.173659 -0.614971 0.165668 1.270941 -0.295829 -0.299904 -0.301162 0.514092 0.008642 -0.081453 0.463287 -0.157517 -0.596238 -0.229402 -0.377134 0.317549 -0.182196 -0.365014 -0.070666 -0.203318 0.166729 0.174227 0.143931 0.170998 0.159723 0.169145 0.135022 0.165442 0.163690 0.156424 0.126007 0.138963 0.142063 0.141704 0.127258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C O C O C C C F F F C C C C C N C C C C C C C C -0.100655 0.355304 0.307589 -0.289631 0.301039 -0.434576 -0.567748 -0.449303 1.270941 -0.295829 -0.299904 -0.301162 0.514092 0.143664 0.083989 0.463287 -0.157517 -0.596238 -0.065712 -0.220709 0.317549 -0.056189 -0.226052 0.071397 -0.061614 0.293987 0.00000 2.03041247e+00 -1.81343253e+00 -6.30702544e-01 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