Gaussian 09 GINC-G2NODES1 G23BLIMBURG carbanion addition step 3 ES64L-G09RevD.01 8-Apr-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 43 43 (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 362.2131127999998 -1 1 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5;33,39,34,38,27,36,32,35,28,29,30,31,37/E:(4,5)(6,7);(1,2)(3,4)(10,11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1;1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,13.1/rA:43nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHHHC3CFFFC3C3C3C3C2N1C3C3HHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;;s26;s27;s28;s28;s28;s27;s32;s33;s34;s35;s36;s35;s32s38;s33;s34;s38;s39;/rC:-1.5324,-1.6598,1.5132;-.4776,-.8511,.9029;-.0031,.1714,1.8845;1.0146,-.2879,2.8266;1.4193,.6754,3.6984;2.3739,.2694,4.6882;1.5191,-1.4127,2.8323;-.5437,1.4346,1.9489;-1.0211,-.3029,-.3914;-.1488,-.121,-1.4724;-.6073,.4339,-2.6691;-1.9489,.8074,-2.7999;-2.8251,.621,-1.727;-2.3638,.0704,-.5282;.3167,-1.5727,.7085;3.339,.0375,4.227;2.0183,-.6039,5.2383;2.4781,1.121,5.3617;-1.1469,1.8093,1.1317;-.1102,2.1736,2.6078;.894,-.4112,-1.373;.0801,.569,-3.4992;-2.3084,1.2361,-3.7309;-3.8689,.9073,-1.8195;-3.0472,-.0716,.3017;-2.9704,.7056,2.6587;-2.499,1.4482,3.2908;-3.0352,2.7861,3.0848;-4.1201,3.1517,3.8996;-2.1414,3.8167,3.2933;-3.5076,2.9571,1.81;-1.9411,1.0113,4.5238;-1.6499,-.3768,4.6859;-.9979,-.8586,5.8039;-.6121,.0197,6.8415;.0773,-.4664,7.9818;.6525,-.8655,8.9189;-.9144,1.3963,6.7157;-1.5587,1.8769,5.5925;-1.9344,-1.0643,3.8974;-.7724,-1.9175,5.8866;-.6328,2.0789,7.5119;-1.7647,2.9393,5.5283; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3375890.1.iqtc06.q/Gau-61655.inp" -scrdir="/scratch/3375890.1.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 carbanion addition step 3 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 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 1 12 12 19 19 19 12 12 12 12 12 14 12 12 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 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 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 1 0 0 1 1 1 0 0 0 0 0 2 0 0 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 (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 1 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 25 26 27 27 28 28 28 32 32 33 33 34 34 35 35 36 38 38 39 2 40 3 9 15 4 8 5 7 6 16 17 18 19 20 27 10 14 11 21 12 22 13 23 14 24 25 26 27 28 32 29 30 31 33 39 34 40 35 41 36 38 37 39 42 43 1.4626 2.4901 1.4948 1.507 1.0906 1.4609 1.3755 1.3608 1.2328 1.4338 1.0945 1.0917 1.0907 1.0826 1.0808 2.3715 1.4009 1.4003 1.3965 1.087 1.3987 1.0863 1.3977 1.0862 1.3975 1.0863 1.0844 2.483 1.0832 1.456 1.4222 1.4052 1.38 1.3702 1.4275 1.4274 1.381 1.0841 1.4131 1.0858 1.4184 1.415 1.1697 1.3812 1.0859 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 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 14 25 8 8 8 26 26 28 27 27 27 29 29 30 27 27 33 32 32 34 33 33 35 34 34 36 35 35 39 32 32 38 1 1 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 25 26 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 38 38 38 39 39 39 40 40 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 27 20 27 27 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 26 27 26 28 32 28 32 32 29 30 31 30 31 31 33 39 39 34 40 40 35 41 41 36 38 38 39 42 42 38 43 43 33 112.5659 109.4597 107.4232 103.519 115.4432 109.7825 110.5094 115.4375 122.2905 122.1635 113.4372 125.0948 121.4153 116.0906 110.8679 110.9558 105.5932 109.2673 109.9576 110.1532 120.0976 119.9227 110.8462 116.5468 88.0407 88.9577 119.0366 121.7872 119.1421 120.5588 119.4781 119.9625 120.0737 119.7696 120.1558 119.5993 120.1975 120.2028 120.2654 120.1243 119.6099 120.359 119.6411 119.9998 131.7592 141.4443 91.4157 103.231 99.5195 112.7736 117.7825 123.3279 116.1921 115.2362 111.9177 102.6009 103.9314 105.7021 118.5008 124.6044 116.7454 121.833 118.7211 119.4355 120.4298 119.9945 119.5744 120.6643 118.7557 120.5769 120.6954 119.4037 119.9008 121.5184 119.9354 118.5434 143.678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 35 35 36 36 37 37 16 16 -1 -2 179.6346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8983 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 40 40 40 2 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 9 13 14 25 25 25 8 8 8 26 26 26 32 32 32 8 8 26 26 28 28 27 27 39 39 27 27 33 33 32 32 40 40 32 34 33 33 41 41 34 34 36 36 35 35 42 42 1 1 1 1 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 14 14 25 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 38 38 38 38 2 2 2 40 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 27 27 27 27 27 27 27 27 27 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 25 25 26 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 33 33 33 33 39 39 39 39 34 34 34 34 40 40 35 35 35 35 38 38 38 38 39 39 39 39 3 9 15 33 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 27 19 20 27 6 6 16 17 18 26 28 32 26 28 32 26 28 32 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 26 26 27 8 28 32 29 30 31 29 30 31 29 30 31 33 39 33 39 33 39 34 40 34 40 38 43 38 43 35 41 35 41 1 1 36 38 36 38 39 42 39 42 32 43 32 43 -3.5984 -129.6447 113.4109 4.1606 84.3598 -91.9268 -154.3231 29.3903 -28.6298 155.0836 -146.7371 35.4054 90.8531 -87.0044 -34.4665 147.676 179.8404 2.4607 -3.8678 178.7525 -15.8201 -174.1977 84.458 168.1416 9.764 -91.5803 177.2851 -5.227 68.0027 -53.6086 -172.9433 -58.034 -171.836 60.45 63.5594 -50.2426 -177.9565 -179.8324 66.3655 -61.3484 -177.4665 2.2385 0.4485 -179.8466 177.6587 -2.459 -0.1966 179.6857 -0.3339 -179.9855 179.9626 0.311 -0.0366 -179.7936 179.6137 -0.1433 0.2872 -179.952 -179.9558 -0.1951 -0.1701 179.9481 -179.932 0.1862 55.3758 -124.7415 19.5044 -31.2372 73.7545 -132.7747 -172.067 -52.0259 68.7809 90.681 -149.2779 -28.4711 -61.0933 58.9478 179.7547 -77.4449 97.9568 19.2547 -165.3435 169.7236 -14.8746 174.0547 -4.7666 -1.7078 179.4709 -174.21 5.179 1.265 -179.346 0.8964 -178.6759 179.7095 0.1372 63.669 -115.1811 -178.9576 0.4129 0.6165 179.987 -0.8467 179.3116 178.5244 -1.3174 -0.021 -179.4183 179.8199 0.4227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 246 258 0.10000e-02 0.10000e-05 F 43 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= 593 RedAO= T EigKep= 1.02D-06 NBF= 593 NBsUse= 592 1.00D-06 EigRej= 6.99D-07 NBFU= 592 Berny optimization. saddle point Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00837 0.00054 0.00115 0.00183 0.00217 0.00328 0.00419 0.00499 0.00769 0.00946 0.01002 0.01150 0.01233 0.01345 0.01534 0.01559 0.01605 0.01659 0.01729 0.01797 0.01827 0.01998 0.02074 0.02195 0.02235 0.02303 0.02391 0.02478 0.02591 0.02677 0.02763 0.02837 0.02869 0.03216 0.03946 0.04233 0.04598 0.05045 0.05794 0.06135 0.06468 0.07028 0.07477 0.07990 0.08025 0.08207 0.08363 0.08459 0.08857 0.09604 0.10736 0.10996 0.11300 0.11474 0.11690 0.11995 0.12208 0.12482 0.12710 0.12771 0.13554 0.14759 0.15301 0.15796 0.17306 0.17822 0.18242 0.18761 0.18918 0.19083 0.19257 0.19298 0.19444 0.20035 0.20289 0.21518 0.21730 0.23174 0.24890 0.25344 0.26220 0.27713 0.27972 0.29123 0.29298 0.29974 0.31901 0.32957 0.33623 0.34242 0.34567 0.34796 0.35002 0.35251 0.35676 0.35763 0.35904 0.36004 0.36049 0.36179 0.36190 0.36485 0.36788 0.36953 0.36974 0.37437 0.39041 0.40484 0.41023 0.41262 0.41325 0.43812 0.44125 0.45473 0.45893 0.46006 0.46497 0.46699 0.49014 0.50714 0.52032 0.76623 1.17190 2.981598562e-11 0.00000000e+00 Linear search 1 2 0.00015200 0.00000002 0.00000001 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 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 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 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-0.00013 -0.00014 0.00003 0.00005 0.00004 0.00006 0.00002 0.00004 0.00006 0.00006 0.00008 0.00008 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -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 0.00021 0.00022 -0.00035 0.00013 0.00014 0.00017 0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00008 -0.00010 -0.00006 -0.00008 -0.00004 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00019 0.00019 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 2.77251 4.74678 2.82328 2.84630 2.06076 2.76018 2.60119 2.57066 2.33088 2.71126 2.06805 2.06309 2.06097 2.04560 2.04256 4.45551 2.64733 2.64736 2.63991 2.05414 2.64318 2.05267 2.64221 2.05254 2.64074 2.05285 2.04956 4.50083 2.04735 2.75068 2.68826 2.65864 2.60647 2.58885 2.69742 2.69723 2.61002 2.04889 2.67011 2.05186 2.67924 2.67392 2.21052 2.61026 2.05193 2.04878 1.97101 1.90980 1.87327 1.80321 2.01768 1.91979 1.92714 2.01502 2.13676 2.13010 1.98088 2.18238 2.11907 2.02769 1.93442 1.93667 1.84333 1.90892 1.91721 1.92256 2.09520 2.09044 1.94020 2.03307 1.54050 1.55516 2.07741 2.12512 2.08007 2.10376 2.08522 2.09420 2.09552 2.09057 2.09707 2.08785 2.09768 2.09765 2.09891 2.09615 2.08812 2.10022 2.08974 2.09322 2.30898 2.49292 1.60452 1.79765 1.73645 1.96628 2.05484 2.15346 2.02666 2.01305 1.95419 1.79033 1.81267 1.84488 2.06627 2.17607 2.03804 2.12674 2.07178 2.08452 2.10046 2.09559 2.08712 2.10472 2.07435 2.10405 2.10561 2.08475 2.09282 2.12073 2.09479 2.06760 2.47494 3.13485 3.14026 0.03225 -2.16968 2.07662 -0.11274 1.41927 -1.66845 -2.74717 0.44830 -0.55022 2.64525 -2.52053 0.65831 1.62636 -1.47799 -0.56684 2.61200 3.13942 0.04183 -0.05582 3.12977 -0.26958 -3.02007 1.48874 2.92940 0.17892 -1.59546 3.10468 -0.07912 1.18651 -0.93804 -3.02116 -1.02581 -3.01183 1.04305 1.09821 -0.88781 -3.11612 3.13210 1.14608 -1.08223 -3.09586 0.04110 0.00946 -3.13676 3.10126 -0.04073 -0.00304 3.13817 -0.00800 3.14106 3.13825 0.00413 0.00004 -3.13683 3.13413 -0.00274 0.00636 -3.13957 -3.13996 -0.00270 -0.00485 3.13713 3.14105 -0.00015 1.03024 -2.11174 0.22306 -0.49867 1.33302 -2.27505 -3.00743 -0.91242 1.19813 1.57070 -2.61748 -0.50693 -1.07395 1.02106 3.13161 -1.36814 1.69018 0.32951 -2.89536 2.95092 -0.27395 3.03368 -0.08955 -0.03123 3.12873 -3.03549 0.09414 0.02405 -3.12950 0.01570 -3.12013 3.13879 0.00297 1.21356 -1.91012 -3.12136 0.00803 0.01450 -3.13930 -0.01504 3.12972 3.11435 -0.02407 -0.00154 -3.13136 3.13686 0.00705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000529 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.195043e-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 1 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 25 26 27 27 28 28 28 32 32 33 33 34 34 35 35 36 38 38 39 2 40 3 9 15 4 8 5 7 6 16 17 18 19 20 27 10 14 11 21 12 22 13 23 14 24 25 26 27 28 32 29 30 31 33 39 34 40 35 41 36 38 37 39 42 43 1.4671 2.5118 1.494 1.5062 1.0905 1.4606 1.3765 1.3603 1.2334 1.4347 1.0944 1.0917 1.0906 1.0825 1.0809 2.3577 1.4009 1.4009 1.397 1.087 1.3987 1.0862 1.3982 1.0862 1.3974 1.0863 1.0846 2.382 1.0834 1.4556 1.4226 1.4069 1.3793 1.37 1.4274 1.4273 1.3812 1.0842 1.413 1.0858 1.4178 1.415 1.1698 1.3813 1.0858 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 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 14 25 8 8 8 26 26 28 27 27 27 29 29 30 27 27 33 32 32 34 33 33 35 34 34 36 35 35 39 32 32 38 1 1 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 25 26 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 38 38 38 39 39 39 40 40 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 27 20 27 27 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 26 27 26 28 32 28 32 32 29 30 31 30 31 31 33 39 39 34 40 40 35 41 41 36 38 38 39 42 42 38 43 43 33 112.9297 109.4237 107.3307 103.3165 115.6047 109.9955 110.4166 115.452 122.4274 122.0458 113.4961 125.0412 121.4139 116.178 110.8345 110.963 105.6152 109.3731 109.8483 110.1548 120.0458 119.7737 111.1658 116.4864 88.2639 89.104 119.0262 121.7611 119.1789 120.5365 119.4743 119.9887 120.0645 119.7811 120.153 119.6249 120.188 120.1866 120.2585 120.1006 119.6404 120.334 119.7333 119.9327 132.2956 142.8308 91.9298 102.998 99.4941 112.6599 117.7329 123.3837 116.1189 115.3388 111.9671 102.5782 103.8581 105.704 118.388 124.6799 116.7712 121.8533 118.7037 119.4347 120.3475 120.0684 119.5833 120.5914 118.8518 120.5531 120.6425 119.4475 119.9097 121.509 120.0228 118.4648 141.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 35 36 37 16 -1 179.6137 -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 40 40 40 2 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 9 13 14 25 25 25 8 8 8 26 26 26 32 32 32 8 8 26 26 28 28 27 27 39 39 27 27 33 33 32 32 40 40 32 34 33 33 41 41 34 34 36 36 35 35 42 1 1 1 1 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 14 14 25 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 38 38 38 2 2 2 40 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 27 27 27 27 27 27 27 27 27 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 25 25 26 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 33 33 33 33 39 39 39 39 34 34 34 34 40 40 35 35 35 35 38 38 38 38 39 39 39 3 9 15 33 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 27 19 20 27 6 6 16 17 18 26 28 32 26 28 32 26 28 32 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 26 26 27 8 28 32 29 30 31 29 30 31 29 30 31 33 39 33 39 33 39 34 40 34 40 38 43 38 43 35 41 35 41 1 1 36 38 36 38 39 42 39 42 32 43 32 1.8369 -124.325 118.9703 -6.4405 81.3253 -95.5869 -157.3932 25.6946 -31.5178 151.57 -144.4175 37.7154 93.1813 -84.6858 -32.4789 149.654 179.8721 2.3932 -3.2027 179.3184 -15.447 -173.0376 85.2973 167.8425 10.2519 -91.4132 177.883 -4.5356 67.9797 -53.7479 -173.1016 -58.7739 -172.5644 59.7624 62.9229 -50.8676 -178.5408 179.4563 65.6658 -62.0074 -177.3807 2.3539 0.5423 -179.7232 177.6898 -2.3325 -0.1742 179.8035 -0.4587 179.9698 179.8081 0.2366 0.0023 -179.7271 179.5721 -0.1572 0.3642 -179.884 -179.9064 -0.1546 -0.278 179.7443 179.969 -0.0086 59.0161 -121.0061 12.8007 -28.5793 76.3684 -130.3603 -172.3152 -52.2802 68.6454 89.9944 -149.9706 -29.045 -61.5313 58.5037 179.4293 -78.3841 96.846 18.8832 -165.8868 169.0774 -15.6925 173.8175 -5.1303 -1.7898 179.2624 -173.9224 5.3933 1.3776 -179.3067 0.9 -178.7701 179.8403 0.1702 69.5213 -109.4525 -178.8415 0.4601 0.8302 -179.8682 -0.8628 179.3191 178.4391 -1.379 -0.0875 -179.4134 179.7298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.1002592546 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 0 362.2131127999998 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5;33,39,34,38,27,36,32,35,28,29,30,31,37/E:(4,5)(6,7);(1,2)(3,4)(10,11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1;1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,13.1/rA:43nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHHHC3CFFFC3C3C3C3C2N1C3C3HHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;;s26;s27;s28;s28;s28;s27;s32;s33;s34;s35;s36;s35;s32s38;s33;s34;s38;s39;/rC:-1.5324,-1.6598,1.5132;-.4776,-.8511,.9028;-.0031,.1715,1.8845;1.0146,-.2879,2.8266;1.4193,.6754,3.6984;2.3738,.2694,4.6882;1.519,-1.4127,2.8323;-.5437,1.4346,1.9489;-1.0211,-.3029,-.3914;-.1488,-.121,-1.4724;-.6073,.4339,-2.6691;-1.9489,.8074,-2.7999;-2.8252,.621,-1.727;-2.3638,.0704,-.5282;.3167,-1.5727,.7085;3.339,.0375,4.227;2.0183,-.604,5.2383;2.4781,1.121,5.3617;-1.1469,1.8093,1.1317;-.1102,2.1736,2.6078;.894,-.4112,-1.373;.0801,.569,-3.4992;-2.3084,1.2361,-3.7309;-3.8689,.9073,-1.8195;-3.0472,-.0716,.3017;-2.9704,.7056,2.6587;-2.499,1.4482,3.2908;-3.0352,2.7861,3.0848;-4.1201,3.1517,3.8996;-2.1414,3.8167,3.2933;-3.5076,2.9571,1.81;-1.9411,1.0113,4.5238;-1.6499,-.3768,4.6859;-.9979,-.8586,5.8039;-.6121,.0197,6.8415;.0773,-.4664,7.9818;.6525,-.8655,8.9189;-.9144,1.3963,6.7157;-1.5587,1.8769,5.5925;-1.9344,-1.0643,3.8974;-.7724,-1.9175,5.8866;-.6328,2.0789,7.5119;-1.7647,2.9393,5.5283; 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2.445704 3.364873 2.147537 2.660928 4.035906 4.806919 4.540387 3.378537 0.000000 5.828852 5.138646 4.083486 2.733117 2.090828 1.094478 2.713025 4.713486 6.360483 6.683815 7.955315 8.827868 8.589939 7.425315 4.909830 0.000000 5.253461 5.008693 3.991967 2.631364 2.089783 1.091717 2.586996 4.641120 6.404873 7.068510 8.396355 9.074314 8.571775 7.274013 4.934887 1.782773 0.000000 6.215079 5.701400 4.375921 3.248603 2.021394 1.090692 3.706356 4.569093 6.882522 7.426136 8.630465 9.290138 8.866973 7.696663 5.794727 1.789523 1.789397 0.000000 3.511278 2.752828 2.134830 3.455823 3.802485 5.235977 4.514477 1.082636 2.607060 3.391635 4.077815 4.135670 3.521446 2.694433 3.709297 5.730915 5.719005 5.613115 0.000000 4.232705 3.491495 2.131490 2.715134 2.402781 3.758276 3.945447 1.080833 3.994689 4.681281 5.578440 5.872774 5.345235 4.397345 4.221848 4.368290 4.377832 3.923183 1.840175 0.000000 3.971948 2.693347 3.428574 4.203064 5.212978 6.276177 4.367800 4.063087 2.154762 1.087039 2.155968 3.406334 3.875940 3.399835 2.452527 6.126911 6.708992 7.086035 3.920324 4.851381 0.000000 5.717711 4.658976 5.399008 6.451608 7.321917 8.507918 6.788639 5.551642 3.410532 2.153268 1.086260 2.159363 3.403554 3.879189 4.727354 8.402262 9.026506 9.196228 4.948657 6.317178 2.478753 0.000000 6.040605 5.401824 6.162784 7.507634 8.330889 9.681842 8.046134 5.950903 3.895875 3.406771 2.159749 1.086192 2.158927 3.408617 5.872703 9.831461 10.126844 10.276079 5.032085 6.774156 4.304506 2.490728 0.000000 4.812117 4.690886 5.404210 6.845647 7.646305 9.040393 7.486756 5.053297 3.407954 3.875178 3.403539 2.158178 1.086295 2.152462 5.482770 9.448320 9.314314 9.586409 4.114914 5.944073 4.962214 4.304781 2.489341 0.000000 2.507029 2.751765 3.439629 4.787491 5.660870 6.981799 5.390116 3.354000 2.153823 3.398596 3.877387 3.405651 2.155087 1.084439 3.706074 7.496910 7.093218 7.586479 2.799621 4.357154 4.295718 4.963625 4.303172 2.476425 0.000000 2.995935 3.423560 3.112870 4.110433 4.511298 5.733284 4.967192 2.631375 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6.495164 7.024696 6.798438 5.990236 5.356121 6.462862 6.722274 6.374076 5.734558 3.113078 2.700995 6.990170 7.849907 7.485028 6.130990 4.988847 3.281572 2.395329 1.380016 2.173740 0.000000 5.030481 4.950412 4.477403 5.658049 5.748602 7.078067 6.738511 3.334991 4.653645 5.615201 5.902621 5.319953 4.293454 3.887012 6.029738 7.825718 7.414197 7.198216 2.711244 3.576677 6.391509 6.838396 5.924665 4.183970 3.414650 2.465313 2.342370 1.370214 2.186141 2.192129 0.000000 4.045488 4.326886 3.380444 3.647527 3.476535 4.381305 4.550778 2.960076 5.170366 6.359955 7.338299 7.326534 6.325090 5.156317 5.131393 5.377274 4.335460 4.499214 3.574136 2.893828 6.695782 8.285575 8.265935 6.630628 4.496981 2.152186 1.422169 2.533329 3.117559 3.069972 3.688482 0.000000 3.424356 3.988869 3.295584 3.250357 3.391574 4.075345 3.814663 3.463528 5.116618 6.343790 7.472658 7.584755 6.595603 5.281776 4.595395 5.027062 3.716569 4.443038 4.202957 3.632346 6.571381 8.419296 8.595192 6.992355 4.611630 2.650486 2.449051 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6.465007 6.975846 6.738118 5.935000 5.319832 6.458893 6.676750 6.360263 5.694856 3.114222 2.681819 6.970916 7.798859 7.415496 6.070270 4.959350 3.283187 2.395754 1.379283 2.174152 0.000000 5.128237 4.963217 4.471218 5.647577 5.724219 7.058513 6.736002 3.317839 4.619498 5.551039 5.804281 5.208414 4.203433 3.842205 6.034782 7.796428 7.414118 7.171411 2.697862 3.553406 6.337566 6.730437 5.796185 4.091443 3.407267 2.466409 2.342527 1.369958 2.186187 2.191369 0.000000 4.078774 4.326980 3.368500 3.633998 3.450957 4.368893 4.544997 2.947735 5.129645 6.332697 7.288450 7.245093 6.225053 5.070194 5.154213 5.362261 4.340486 4.481443 3.567370 2.889008 6.696922 8.245138 8.175709 6.509505 4.390719 2.152181 1.422567 2.534012 3.121336 3.069035 3.689218 0.000000 3.430135 3.995500 3.298925 3.263076 3.398318 4.099205 3.834747 3.465455 5.079171 6.330145 7.435268 7.507866 6.490956 5.187557 4.642468 5.052664 3.754399 4.461019 4.202544 3.646580 6.593777 8.396213 8.509730 6.860931 4.485269 2.646832 2.447866 3.804465 4.374878 4.447415 4.777346 1.427412 0.000000 4.366860 4.921699 4.166747 3.639921 3.555592 3.748969 3.938954 4.507112 6.181080 7.354934 8.552337 8.745893 7.788243 6.449617 5.347050 4.726968 3.114347 4.045491 5.379844 4.507300 7.466384 9.464303 9.773484 8.205756 5.794793 4.025503 3.726378 4.983149 5.429255 5.430748 6.066739 2.454794 1.381165 0.000000 5.629666 5.982438 4.972537 4.313242 3.765972 3.667258 4.731490 5.079780 7.206962 8.313512 9.489303 9.697369 8.772232 7.482552 6.415059 4.717960 3.128464 3.578327 5.998002 4.775090 8.383052 10.366180 10.702584 9.171852 6.855283 4.847872 4.265855 5.258611 5.556536 5.416454 6.506089 2.848439 2.424062 1.412963 0.000000 6.719624 7.082344 6.103173 5.208358 4.597810 4.055192 5.391507 6.340641 8.400170 9.451789 10.686291 10.980171 10.094394 8.775105 7.364905 4.975890 3.336519 3.871284 7.309980 5.988334 9.415690 11.524338 12.005250 10.530534 8.173024 6.241142 5.681990 6.653204 6.893639 6.725695 7.915535 4.265956 3.720349 2.458780 1.417794 0.000000 7.698272 8.062210 7.110700 6.093801 5.463864 4.678137 6.127998 7.420925 9.429142 10.439418 11.708114 12.059202 11.201487 9.866037 8.247012 5.456623 3.901548 4.444929 8.415957 7.043919 10.332808 12.516790 13.095992 11.661371 9.281787 7.397708 6.850608 7.809984 8.018851 7.833374 9.080067 5.435468 4.841432 3.523323 2.587533 1.169754 0.000000 6.055513 6.224453 5.034329 4.610786 3.821561 3.966519 5.331292 4.759100 7.262525 8.339268 9.400542 9.519907 8.598235 7.419914 6.810546 5.053450 3.803113 3.599681 5.591244 4.241804 8.488677 10.271897 10.464559 8.931279 6.807560 4.600799 3.774749 4.433150 4.631681 4.365487 5.766998 2.450707 2.793999 2.434779 1.414979 2.460061 3.524032 0.000000 5.416105 5.516944 4.338935 4.314197 3.670602 4.294140 5.249232 3.784092 6.347139 7.446225 8.392594 8.393494 7.441274 6.351217 6.267365 5.353564 4.338676 4.057083 4.467342 3.309671 7.726596 9.292062 9.292164 7.712874 5.733060 3.461469 2.524187 3.053375 3.342002 3.060461 4.392948 1.427310 2.431068 2.801306 2.429501 3.723964 4.844056 1.381294 0.000000 2.511818 3.366494 3.078973 3.277579 3.817773 4.629784 3.687558 3.476528 4.421286 5.730821 6.830069 6.875660 5.830347 4.493444 4.016117 5.453958 4.262511 5.177855 4.072698 3.959979 6.049755 7.817697 7.888077 6.211337 3.760447 2.389469 2.643443 4.081740 4.736515 4.925172 4.792518 2.167868 1.084226 2.134243 3.403968 4.590648 5.650564 3.878224 3.415454 0.000000 4.397737 5.104075 4.584470 3.921339 4.063840 4.066158 3.879697 5.183064 6.453585 7.603612 8.856984 9.116094 8.184268 6.808242 5.355104 4.905574 3.216362 4.527825 6.054984 5.306604 7.644934 9.750645 10.166507 8.640953 6.174664 4.700875 4.587352 5.923876 6.389951 6.444210 6.917535 3.435906 2.142271 1.085795 2.165695 2.684831 3.509155 3.419710 3.887084 2.458012 0.000000 7.112597 7.201820 5.936069 5.444646 4.478360 4.423740 6.164729 5.573819 8.216216 9.236445 10.274393 10.405423 9.517968 8.383191 7.765557 5.459294 4.340169 3.809681 6.390855 4.909675 9.353230 11.111858 11.325489 9.837425 7.797479 5.560268 4.659125 5.092319 5.157762 4.802106 6.449558 3.432079 3.879797 3.418484 2.166079 2.683811 3.507104 1.085833 2.140740 4.964018 4.317131 0.000000 6.139459 6.100925 4.870159 4.995686 4.244453 4.929511 6.039688 4.040636 6.747531 7.773543 8.596460 8.523878 7.605942 6.657386 6.913064 5.938381 5.149049 4.541644 4.566109 3.408586 8.103341 9.466726 9.347560 7.810220 6.086636 3.835510 2.790531 2.766879 2.900208 2.423912 4.112710 2.182003 3.424027 3.885307 3.401650 4.582257 5.638971 2.123892 1.084167 4.327028 4.971044 2.439501 0.000000 0.2779793 0.1349155 0.1040898 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= 586 586 586 586 586 MxSgAt= 43 MxSgA2= 43. 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= 593 RedAO= T EigKep= 1.01D-06 NBF= 593 NBsUse= 592 1.00D-06 EigRej= 6.90D-07 NBFU= 592 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= 579 580 581 581 584 MxSgAt= 43 MxSgA2= 43. 1 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 26843544574 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=15614201857. 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= 176121 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 4.84D-14 1.00D-09 XBig12= 3.77D-01 1.26D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.84D-14 1.00D-09 XBig12= 3.68D-02 4.20D-02. 126 vectors produced by pass 2 Test12= 4.84D-14 1.00D-09 XBig12= 4.33D-04 2.06D-03. 126 vectors produced by pass 3 Test12= 4.84D-14 1.00D-09 XBig12= 2.46D-06 2.56D-04. 126 vectors produced by pass 4 Test12= 4.84D-14 1.00D-09 XBig12= 5.86D-09 8.22D-06. 123 vectors produced by pass 5 Test12= 4.84D-14 1.00D-09 XBig12= 8.43D-12 1.53D-07. 52 vectors produced by pass 6 Test12= 4.84D-14 1.00D-09 XBig12= 3.49D-14 1.27D-08. 27 vectors produced by pass 7 Test12= 4.84D-14 1.00D-09 XBig12= 3.43D-15 3.85D-09. 2 vectors produced by pass 8 Test12= 4.84D-14 1.00D-09 XBig12= 3.49D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 834 with 132 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 426.049 -89.110 389.710 55.477 -57.231 572.765 1.90975780e+00 1.59719965e-01 -9.34920605e+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 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 1 6 6 9 9 9 6 6 6 6 6 7 6 6 1 1 1 1 -0.000442750 -0.000682838 0.000554276 0.000857700 0.000598911 -0.000903042 -0.000263980 -0.000049546 0.000082061 -0.000106173 0.001121993 0.000495913 -0.000421438 -0.000367126 -0.000692144 0.000453510 -0.000102784 0.000428599 0.000046082 -0.000570006 -0.000012540 0.000252539 -0.000190114 -0.000073299 -0.000039526 -0.000046768 0.000008682 0.000355445 -0.000146130 0.000206913 0.000111954 0.000119194 -0.000149657 -0.000070435 0.000136584 -0.000177833 -0.000210120 0.000065038 0.000009898 -0.000097133 -0.000095597 0.000313100 -0.000083678 0.000141724 -0.000195005 -0.000020504 0.000184566 0.000097651 -0.000105227 -0.000004658 0.000094699 0.000130412 -0.000043803 -0.000008496 -0.000069366 -0.000069627 0.000043183 0.000034385 0.000040622 -0.000061937 0.000023743 -0.000045259 -0.000052060 -0.000010484 -0.000017762 0.000026320 0.000002351 -0.000022672 0.000019626 -0.000038624 -0.000044025 -0.000045879 -0.000181605 0.000161855 0.000122596 0.000007241 0.000025403 -0.000264140 -0.000375300 -0.000073754 0.000324745 0.000797904 -0.000591888 -0.000455024 -0.000438188 0.000181361 0.000211011 -0.000122930 0.000108458 -0.000015581 -0.000056323 0.000100584 0.000131973 -0.000067879 0.000214308 -0.000385806 0.000067686 -0.000135299 0.000107112 0.000138707 -0.000333792 -0.000078937 0.000067766 -0.000066251 0.000151033 -0.000278905 0.000243882 -0.000615396 0.000051707 -0.000094806 0.000113351 0.000212231 0.000298297 0.000351554 -0.000017267 -0.000012818 -0.000007153 -0.000127618 0.000016093 0.000064288 -0.000026458 -0.000051105 0.000072922 -0.000020365 0.000022019 -0.000034621 0.000080915 0.000077537 0.000197042 0.001121993 0.000277625 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1376.62193925136 -1376.62194467947 -0.000005428114 -1376.62194454396 0.000000135512 -1376.62194481667 -0.000000272706 -1376.62194481873 -0.000000002061 -1376.62194482007 -0.000000001342 -1376.62194482023 -0.000000000160 -1376.62194482012 0.000000000115 -1376.62194482000 0.000000000119 -1376.62194482023 -0.000000000237 -1376.62194482022 0.000000000014 -1376.62194482012 0.000000000095 -1376.62194482023 -0.000000000110 -1376.62194482002 0.000000000216 -1376.62194482005 -0.000000000026 -1376.62194482 15 1.364352589757e+03 -8.276768923109e+03 3.019311398047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=15615257397. IVT= 1074021 IEndB= 1074021 NGot= 26843545600 MDV= 11333080199 LenX= 11333080199 LenY= 11332727957 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= 176121 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT109293.900S Tue Apr 8 16:38:51 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 27 28 29 30 31 32 33 34 35 36 37 38 39 F C C C O C O C C C C C C C C C F F F C C C C C N C C -0.355041 0.255045 0.422981 -0.303312 -0.234048 0.371693 -0.488731 -0.100496 -0.025235 0.035134 -0.075691 0.067224 -0.144660 0.220343 -0.326579 1.014926 -0.368114 -0.337335 -0.338754 0.449681 -0.226912 0.067626 0.413056 -0.104568 -0.673974 -0.083558 -0.130696 -1.00000 -19.12057 -14.33689 -10.42397 -10.29786 -10.25946 -10.23628 -10.22202 -10.21033 -10.20343 -10.20046 -10.19815 -10.19754 -10.19735 -10.19285 -10.19232 -10.19209 -10.19149 -10.19052 -10.18267 -10.17945 -10.17679 -10.16876 -1.29018 -1.21289 -1.19685 -1.16354 -1.08306 -0.99248 -0.90777 -0.86040 -0.85834 -0.80719 -0.79414 -0.75681 -0.74678 -0.74601 -0.73894 -0.70685 -0.67867 -0.66417 -0.61992 -0.61098 -0.60752 -0.60508 -0.57909 -0.57571 -0.56913 -0.54251 -0.53682 -0.52191 -0.51319 -0.50257 -0.48133 -0.47296 -0.46637 -0.46313 -0.45831 -0.45778 -0.45530 -0.44330 -0.43656 -0.43588 -0.43361 -0.43010 -0.41784 -0.41716 -0.41465 -0.41099 -0.40689 -0.39856 -0.39221 -0.38859 -0.38511 -0.38224 -0.37890 -0.36991 -0.36627 -0.35877 -0.34692 -0.34517 -0.34358 -0.34034 -0.33231 -0.32889 -0.32330 -0.29518 -0.28778 -0.26384 -0.25716 -0.25634 -0.25340 -0.23880 -0.16882 -0.04482 -0.01676 -0.01454 -0.01146 -0.00566 0.00577 0.01234 0.02129 0.02365 0.02563 0.02653 0.03431 0.04018 0.04299 0.04471 0.04765 0.04924 0.05774 0.05962 0.06056 0.06736 0.06947 0.07422 0.07541 0.07766 0.08363 0.08402 0.08828 0.09162 0.09460 0.10154 0.10396 0.10931 0.11153 0.11438 0.11796 0.12135 0.12531 0.12708 0.12778 0.13555 0.13829 0.14036 0.14294 0.14858 0.14967 0.15262 0.15490 0.15763 0.16246 0.16371 0.16582 0.17032 0.17242 0.17471 0.17810 0.18297 0.18533 0.18788 0.18984 0.19154 0.19413 0.19668 0.19774 0.19972 0.20461 0.20911 0.21109 0.21337 0.21811 0.22168 0.22454 0.22718 0.22914 0.23234 0.23551 0.23982 0.24027 0.24296 0.24617 0.24794 0.24990 0.25166 0.25489 0.25783 0.25877 0.26161 0.26435 0.26477 0.26927 0.27395 0.27520 0.27918 0.28225 0.28384 0.28976 0.29078 0.29264 0.29896 0.30094 0.30197 0.30305 0.30795 0.31176 0.31273 0.31548 0.32098 0.32385 0.32510 0.33262 0.33342 0.33668 0.33755 0.34450 0.34667 0.35098 0.35152 0.35542 0.36299 0.36528 0.36896 0.37122 0.37459 0.38242 0.38327 0.38551 0.39019 0.39326 0.39407 0.40361 0.40568 0.40690 0.41464 0.42054 0.42299 0.42735 0.43125 0.43967 0.44164 0.44509 0.45266 0.45572 0.47427 0.48346 0.49027 0.49460 0.50011 0.51328 0.51989 0.53046 0.54107 0.55989 0.56719 0.57832 0.58691 0.59031 0.59514 0.61879 0.62491 0.67673 0.68332 0.69334 0.69463 0.70478 0.71046 0.71712 0.72626 0.73127 0.73434 0.74098 0.74668 0.74931 0.75599 0.75803 0.76301 0.77132 0.77726 0.78657 0.79434 0.79858 0.80454 0.80902 0.81696 0.82512 0.83268 0.84060 0.84469 0.85160 0.85331 0.86098 0.86627 0.87045 0.87460 0.89446 0.89790 0.90247 0.91459 0.91604 0.92152 0.93289 0.94188 0.94860 0.95186 0.95983 0.96151 0.96467 0.97389 0.98190 0.99182 1.00080 1.00537 1.00751 1.01429 1.02040 1.02560 1.03079 1.03880 1.04782 1.05166 1.06479 1.07006 1.08755 1.10383 1.11102 1.11474 1.12884 1.13448 1.14717 1.15316 1.15641 1.16434 1.17147 1.17711 1.18648 1.19586 1.20073 1.21214 1.21586 1.23446 1.24931 1.25938 1.26481 1.26545 1.27294 1.29389 1.30329 1.30542 1.31437 1.32659 1.33761 1.34315 1.35156 1.36064 1.37154 1.37748 1.38147 1.39385 1.40204 1.41089 1.41335 1.41602 1.42026 1.43337 1.43982 1.44654 1.45376 1.46345 1.46459 1.46997 1.48548 1.49646 1.50454 1.52059 1.53171 1.54365 1.56201 1.57056 1.57459 1.59533 1.60330 1.62128 1.62652 1.64750 1.65819 1.66628 1.68078 1.68612 1.69079 1.70210 1.71028 1.72690 1.73462 1.73703 1.75378 1.75806 1.76828 1.77511 1.78763 1.79957 1.80141 1.80436 1.80906 1.81976 1.82919 1.83266 1.83914 1.84038 1.84888 1.85398 1.86441 1.87503 1.87878 1.88628 1.89624 1.89962 1.90229 1.91142 1.91751 1.92350 1.92946 1.93340 1.94107 1.94384 1.95238 1.95735 1.96331 1.97118 1.97700 1.97981 1.98593 1.98812 1.99739 2.00105 2.01294 2.01646 2.02075 2.02580 2.02922 2.04285 2.04551 2.05355 2.05709 2.06271 2.06543 2.07103 2.08353 2.09690 2.09935 2.10452 2.11036 2.11331 2.12314 2.12876 2.13944 2.14423 2.14555 2.16037 2.17209 2.17733 2.19308 2.20574 2.21778 2.23051 2.24463 2.26629 2.27534 2.28436 2.29090 2.31183 2.33422 2.33796 2.34353 2.34615 2.37791 2.39724 2.39991 2.40359 2.42221 2.43012 2.43414 2.44110 2.46074 2.46512 2.47087 2.47778 2.48408 2.49333 2.50122 2.50730 2.51210 2.52729 2.53449 2.53858 2.55196 2.55720 2.56605 2.57944 2.59053 2.59716 2.60752 2.60986 2.62052 2.62731 2.63027 2.63997 2.64280 2.65013 2.65540 2.66660 2.67482 2.68343 2.70092 2.71006 2.72557 2.74598 2.74806 2.75752 2.77450 2.79297 2.79909 2.81134 2.82874 2.84112 2.84894 2.85920 2.88308 2.88595 2.89331 2.90817 2.91194 2.93177 2.94144 3.02609 3.05093 3.07082 3.07476 3.08175 3.09350 3.11778 3.13931 3.18122 3.19982 3.21640 3.22392 3.24876 3.25689 3.27346 3.28080 3.28839 3.30210 3.30651 3.31222 3.32177 3.35945 3.36473 3.43187 3.45673 3.46485 3.47078 3.50749 3.52194 3.54561 3.56549 3.58140 3.64074 3.84869 3.90612 4.30010 4.33078 4.34976 4.37829 4.39116 4.40548 4.41224 4.44314 4.47844 4.51683 4.54464 4.55379 4.56175 4.56954 4.63529 4.65580 4.69904 4.73544 4.78847 4.82612 4.86222 4.89012 4.96449 5.84906 6.33408 6.63159 7.09452 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 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 H C C F F F C C C C C N C C H H H H -0.359099 0.066654 0.421048 -0.289899 -0.233965 -0.100575 -0.492716 -0.462256 0.037849 -0.126664 -0.223539 -0.094904 -0.299393 0.050412 0.147459 0.156334 0.162927 0.154562 0.173542 0.178387 0.154057 0.158552 0.156402 0.156897 0.153313 0.157953 -0.451323 1.001528 -0.368956 -0.337582 -0.337178 0.460718 -0.370279 -0.132282 0.426859 -0.114855 -0.671513 -0.245727 -0.277351 0.142138 0.157229 0.163297 0.151936 -1.00000 1.83749940e+00 2.49946109e-01 -9.29672997e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6705 0.6353 -23.6299 24.0954 -180.8251 -186.0490 -311.1611 19.1883 10.8667 8.6117 45.1866 39.9628 -85.1494 19.1883 10.8667 8.6117 535.4140 -313.2037 -2692.9786 211.8759 -137.2594 -555.3962 143.2350 67.9094 -519.9367 91.5976 -3704.5391 -2555.3302 -28988.8885 1103.3431 1139.1658 1060.4916 -833.1674 210.5226 812.3946 -1223.5604 -3834.9441 -3456.5300 -446.6456 395.6668 644.8203 0 -1376.6219448 4.344E-9 3.418E-6 33.5951618,29.7113325,-63.3064944,14.2659967,8.0791446,6.4025886 C01 [X(C20H16F4N1O2)] -0.0980859 1.4567218 -3.9655439 0.000005028 -0.000001012 -0.000001964 0.000003686 0.000003970 -0.000001555 0.000000448 0.000002283 -0.000000283 0.000002177 0.000004664 -0.000001020 -0.000000798 0.000004722 0.000000099 0.000000119 0.000006405 -0.000000014 0.000004813 0.000006260 -0.000001965 -0.000002106 0.000001429 0.000000572 0.000001568 0.000001795 -0.000000777 0.000000976 0.000005510 -0.000000598 -0.000000659 0.000004992 -0.000000232 -0.000001329 0.000001666 0.000000321 -0.000000657 -0.000001513 0.000000246 0.000001399 -0.000000963 0.000000569 0.000004860 0.000004704 -0.000001868 0.000001377 0.000009203 -0.000000969 0.000003183 0.000004917 -0.000001309 -0.000001480 0.000005792 0.000000240 -0.000003375 0.000000763 0.000001188 -0.000003870 0.000001871 0.000001311 0.000001804 0.000007841 -0.000001021 -0.000000980 0.000007390 0.000000041 -0.000002635 0.000001454 0.000000836 -0.000001415 -0.000003988 0.000000765 0.000001266 -0.000003605 0.000000209 -0.000000957 -0.000005582 -0.000000707 -0.000002116 -0.000003985 0.000001210 -0.000005977 -0.000005731 0.000002104 -0.000006436 -0.000009369 0.000002716 -0.000008230 -0.000003678 0.000002974 -0.000006220 -0.000005988 0.000002246 -0.000000875 -0.000004132 0.000000578 0.000002881 -0.000004023 -0.000000895 0.000004067 -0.000003122 -0.000001260 0.000001885 -0.000002546 -0.000000444 0.000003393 -0.000002390 -0.000000938 0.000004573 -0.000001662 -0.000001532 0.000000230 -0.000004249 -0.000000724 -0.000002758 -0.000004322 0.000001414 0.000004962 -0.000004721 -0.000000823 0.000006841 -0.000002758 -0.000002128 -0.000003075 -0.000003607 0.000001193 -0.000005590 -0.000004684 0.000002192 362.2131127999998 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5;33,39,34,38,27,36,32,35,28,29,30,31,37/E:(4,5)(6,7);(1,2)(3,4)(10,11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1;1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,13.1/rA:43nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHHHC3CFFFC3C3C3C3C2N1C3C3HHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;;s26;s27;s28;s28;s28;s27;s32;s33;s34;s35;s36;s35;s32s38;s33;s34;s38;s39;/rC:-1.4194,-1.7203,1.5098;-.4105,-.8489,.897;.0324,.1742,1.8916;1.0363,-.2772,2.8518;1.4126,.6856,3.736;2.3627,.2903,4.7358;1.5524,-1.3974,2.8628;-.5136,1.4366,1.9449;-1.0017,-.3049,-.377;-.1664,-.1085,-1.4844;-.6699,.4452,-2.664;-2.0201,.8001,-2.7509;-2.8602,.5974,-1.6518;-2.3537,.0505,-.4698;.4097,-1.5321,.6744;3.3374,.0798,4.2849;2.0158,-.5921,5.277;2.4446,1.1397,5.415;-1.1007,1.8087,1.1151;-.086,2.179,2.604;.8824,-.3868,-1.4192;-.0112,.5925,-3.515;-2.4147,1.2266,-3.6686;-3.9104,.8684,-1.7114;-3.0091,-.1006,.381;-2.9529,.7253,2.6145;-2.4762,1.4609,3.2512;-2.9936,2.8049,3.0398;-4.0915,3.1783,3.8363;-2.0952,3.8261,3.269;-3.4415,2.9859,1.7579;-1.9387,1.015,4.4905;-1.6807,-.3791,4.656;-1.045,-.8747,5.7776;-.6441,-.0028,6.8147;.0305,-.5026,7.9571;.5942,-.9136,8.8961;-.9144,1.3802,6.6867;-1.543,1.8734,5.56;-1.9796,-1.0612,3.8679;-.8455,-1.9384,5.8644;-.6205,2.0575,7.483;-1.7241,2.9403,5.4946; Gaussian 09 GINC-G2NODES1 G23BLIMBURG carbanion addition step 3 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 0 362.2131127999998 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5;33,39,34,38,27,36,32,35,28,29,30,31,37/E:(4,5)(6,7);(1,2)(3,4)(10,11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1;1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,13.1/rA:43nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHHHC3CFFFC3C3C3C3C2N1C3C3HHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;;s26;s27;s28;s28;s28;s27;s32;s33;s34;s35;s36;s35;s32s38;s33;s34;s38;s39;/rC:-1.4194,-1.7203,1.5098;-.4105,-.8489,.897;.0324,.1742,1.8916;1.0363,-.2772,2.8518;1.4126,.6856,3.736;2.3627,.2903,4.7358;1.5524,-1.3974,2.8628;-.5136,1.4366,1.9449;-1.0017,-.3049,-.377;-.1664,-.1085,-1.4844;-.6699,.4452,-2.664;-2.0201,.8001,-2.7509;-2.8602,.5974,-1.6518;-2.3537,.0505,-.4698;.4097,-1.5321,.6744;3.3374,.0798,4.2849;2.0158,-.5921,5.277;2.4446,1.1397,5.415;-1.1007,1.8087,1.1151;-.086,2.179,2.604;.8824,-.3868,-1.4192;-.0112,.5925,-3.515;-2.4147,1.2266,-3.6686;-3.9104,.8684,-1.7114;-3.0091,-.1006,.381;-2.9529,.7253,2.6145;-2.4762,1.4609,3.2512;-2.9936,2.8049,3.0398;-4.0915,3.1783,3.8363;-2.0952,3.8261,3.269;-3.4415,2.9859,1.7579;-1.9387,1.015,4.4905;-1.6807,-.3791,4.656;-1.045,-.8747,5.7776;-.6441,-.0028,6.8147;.0305,-.5027,7.9571;.5942,-.9136,8.8961;-.9144,1.3802,6.6867;-1.543,1.8734,5.56;-1.9796,-1.0612,3.8679;-.8455,-1.9384,5.8644;-.6206,2.0575,7.483;-1.7241,2.9403,5.4946; carbanion addition step 3 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 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 1 12 12 19 19 19 12 12 12 12 12 14 12 12 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 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 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 1 0 0 1 1 1 0 0 0 0 0 2 0 0 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 -1.0000000 -3.6000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3375890.1.iqtc06.q/Gau-61656.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 1 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 25 26 27 27 28 28 28 32 32 33 33 34 34 35 35 36 38 38 39 2 40 3 9 15 4 8 5 7 6 16 17 18 19 20 27 10 14 11 21 12 22 13 23 14 24 25 26 27 28 32 29 30 31 33 39 34 40 35 41 36 38 37 39 42 43 1.4671 2.5118 1.494 1.5062 1.0905 1.4606 1.3765 1.3603 1.2334 1.4347 1.0944 1.0917 1.0906 1.0825 1.0809 2.3577 1.4009 1.4009 1.397 1.087 1.3987 1.0862 1.3982 1.0862 1.3974 1.0863 1.0846 2.382 1.0834 1.4556 1.4226 1.4069 1.3793 1.37 1.4274 1.4273 1.3812 1.0842 1.413 1.0858 1.4178 1.415 1.1698 1.3813 1.0858 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 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 14 25 8 8 8 26 26 28 27 27 27 29 29 30 27 27 33 32 32 34 33 33 35 34 34 36 35 35 39 32 32 38 1 1 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 25 26 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 38 38 38 39 39 39 40 40 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 27 20 27 27 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 26 27 26 28 32 28 32 32 29 30 31 30 31 31 33 39 39 34 40 40 35 41 41 36 38 38 39 42 42 38 43 43 33 112.9297 109.4237 107.3307 103.3165 115.6047 109.9955 110.4166 115.452 122.4274 122.0458 113.4961 125.0412 121.4139 116.178 110.8345 110.963 105.6152 109.3731 109.8483 110.1548 120.0458 119.7737 111.1658 116.4864 88.2639 89.104 119.0262 121.7611 119.1789 120.5365 119.4743 119.9887 120.0645 119.7811 120.153 119.6249 120.188 120.1866 120.2585 120.1006 119.6404 120.334 119.7333 119.9327 132.2956 142.8308 91.9298 102.998 99.4941 112.6599 117.7329 123.3837 116.1189 115.3388 111.9671 102.5782 103.8581 105.704 118.388 124.6799 116.7712 121.8533 118.7037 119.4347 120.3475 120.0684 119.5833 120.5914 118.8518 120.5531 120.6425 119.4475 119.9097 121.509 120.0228 118.4648 141.8116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A78 A79 35 35 36 36 37 37 16 16 -1 -2 179.6137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9238 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 40 40 40 2 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 9 13 14 25 25 25 8 8 8 26 26 26 32 32 32 8 8 26 26 28 28 27 27 39 39 27 27 33 33 32 32 40 40 32 34 33 33 41 41 34 34 36 36 35 35 42 42 1 1 1 1 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 14 14 25 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 38 38 38 38 2 2 2 40 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 27 27 27 27 27 27 27 27 27 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 25 25 26 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 33 33 33 33 39 39 39 39 34 34 34 34 40 40 35 35 35 35 38 38 38 38 39 39 39 39 3 9 15 33 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 27 19 20 27 6 6 16 17 18 26 28 32 26 28 32 26 28 32 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 26 26 27 8 28 32 29 30 31 29 30 31 29 30 31 33 39 33 39 33 39 34 40 34 40 38 43 38 43 35 41 35 41 1 1 36 38 36 38 39 42 39 42 32 43 32 43 1.8369 -124.325 118.9703 -6.4405 81.3253 -95.5869 -157.3932 25.6946 -31.5178 151.57 -144.4175 37.7154 93.1813 -84.6858 -32.4789 149.654 179.8721 2.3932 -3.2027 179.3184 -15.447 -173.0376 85.2973 167.8425 10.2519 -91.4132 177.883 -4.5356 67.9797 -53.7479 -173.1016 -58.7739 -172.5644 59.7624 62.9229 -50.8676 -178.5408 179.4563 65.6658 -62.0074 -177.3807 2.3539 0.5423 -179.7232 177.6898 -2.3325 -0.1742 179.8035 -0.4587 179.9698 179.8081 0.2366 0.0023 -179.7271 179.5721 -0.1572 0.3642 -179.884 -179.9064 -0.1546 -0.278 179.7443 179.969 -0.0086 59.0161 -121.0061 12.8007 -28.5793 76.3684 -130.3603 -172.3152 -52.2802 68.6454 89.9944 -149.9706 -29.045 -61.5313 58.5037 179.4293 -78.3841 96.846 18.8832 -165.8868 169.0774 -15.6925 173.8175 -5.1303 -1.7898 179.2624 -173.9224 5.3933 1.3776 -179.3067 0.9 -178.7701 179.8403 0.1702 69.5213 -109.4525 -178.8415 0.4601 0.8302 -179.8682 -0.8628 179.3191 178.4391 -1.379 -0.0875 -179.4134 179.7298 0.4038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00879 0.00034 0.00077 0.00138 0.00221 0.00331 0.00386 0.00508 0.00753 0.00957 0.00975 0.01128 0.01246 0.01376 0.01520 0.01528 0.01585 0.01680 0.01733 0.01789 0.01826 0.01961 0.02064 0.02198 0.02231 0.02296 0.02387 0.02484 0.02589 0.02654 0.02757 0.02860 0.02866 0.03192 0.03976 0.04216 0.04586 0.04944 0.05657 0.06153 0.06483 0.07064 0.07469 0.08001 0.08031 0.08240 0.08307 0.08405 0.08861 0.09508 0.10696 0.10736 0.11298 0.11457 0.11658 0.11975 0.12197 0.12467 0.12577 0.12747 0.12935 0.14811 0.15264 0.15505 0.17083 0.17776 0.18162 0.18700 0.18946 0.19077 0.19229 0.19292 0.19449 0.19901 0.20236 0.21328 0.21665 0.22996 0.24798 0.25335 0.26222 0.27664 0.27873 0.29064 0.29238 0.29963 0.31756 0.32907 0.33585 0.34212 0.34512 0.34786 0.34950 0.35200 0.35693 0.35778 0.35906 0.36013 0.36042 0.36183 0.36197 0.36468 0.36747 0.36923 0.37023 0.37371 0.38958 0.40473 0.40943 0.41233 0.41328 0.43828 0.44160 0.45378 0.45852 0.45978 0.46515 0.46642 0.48767 0.50658 0.52039 0.76239 1.17176 R16 D24 D22 D21 D25 1 -0.77008 -0.16381 0.16278 -0.16240 0.16136 D85 D76 D74 A25 D75 Angle between quadratic step and forces= 76.62 degrees. 1 2 0.00017548 0.00000001 0.00000001 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 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 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 2.77251 4.74665 2.82328 2.84630 2.06076 2.76018 2.60119 2.57066 2.33088 2.71127 2.06805 2.06309 2.06097 2.04560 2.04256 4.45550 2.64733 2.64736 2.63991 2.05414 2.64318 2.05267 2.64220 2.05254 2.64074 2.05285 2.04956 4.50126 2.04734 2.75068 2.68826 2.65864 2.60647 2.58885 2.69742 2.69723 2.61002 2.04889 2.67011 2.05186 2.67924 2.67392 2.21052 2.61027 2.05193 2.04878 1.97100 1.90980 1.87327 1.80321 2.01768 1.91978 1.92713 2.01502 2.13676 2.13010 1.98088 2.18238 2.11907 2.02769 1.93443 1.93667 1.84333 1.90892 1.91721 1.92256 2.09519 2.09045 1.94021 2.03307 1.54050 1.55516 2.07740 2.12513 2.08006 2.10376 2.08522 2.09420 2.09552 2.09057 2.09707 2.08785 2.09768 2.09765 2.09891 2.09615 2.08812 2.10022 2.08974 2.09322 2.30899 2.49287 1.60448 1.79765 1.73650 1.96629 2.05483 2.15345 2.02666 2.01304 1.95419 1.79033 1.81267 1.84488 2.06626 2.17607 2.03804 2.12674 2.07177 2.08453 2.10046 2.09559 2.08712 2.10472 2.07436 2.10405 2.10561 2.08475 2.09282 2.12073 2.09479 2.06760 2.47508 3.13485 3.14026 0.03206 -2.16988 2.07642 -0.11241 1.41939 -1.66831 -2.74703 0.44846 -0.55009 2.64539 -2.52056 0.65826 1.62632 -1.47805 -0.56686 2.61196 3.13936 0.04177 -0.05590 3.12970 -0.26960 -3.02008 1.48872 2.92940 0.17893 -1.59546 3.10464 -0.07916 1.18647 -0.93808 -3.02119 -1.02580 -3.01182 1.04305 1.09821 -0.88781 -3.11613 3.13210 1.14608 -1.08223 -3.09588 0.04108 0.00946 -3.13676 3.10127 -0.04071 -0.00304 3.13816 -0.00801 3.14107 3.13824 0.00413 0.00004 -3.13683 3.13413 -0.00274 0.00636 -3.13957 -3.13996 -0.00270 -0.00485 3.13713 3.14105 -0.00015 1.03003 -2.11195 0.22341 -0.49880 1.33288 -2.27522 -3.00747 -0.91246 1.19809 1.57070 -2.61748 -0.50693 -1.07392 1.02108 3.13163 -1.36806 1.69028 0.32957 -2.89527 2.95096 -0.27389 3.03369 -0.08954 -0.03124 3.12872 -3.03552 0.09413 0.02404 -3.12949 0.01571 -3.12013 3.13881 0.00297 1.21338 -1.91031 -3.12137 0.00803 0.01449 -3.13929 -0.01506 3.12971 3.11435 -0.02407 -0.00153 -3.13136 3.13688 0.00705 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00010 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00012 -0.00008 -0.00010 -0.00005 -0.00008 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00007 0.00007 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00005 0.00004 0.00000 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 0.00013 0.00015 0.00014 -0.00017 -0.00012 -0.00012 -0.00013 -0.00013 -0.00012 -0.00012 -0.00007 -0.00005 -0.00006 -0.00003 -0.00007 -0.00005 0.00006 0.00005 0.00006 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00006 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00021 0.00021 -0.00030 0.00006 0.00007 0.00010 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00012 -0.00008 -0.00010 -0.00005 -0.00008 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00007 0.00007 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 2.77251 4.74693 2.82328 2.84630 2.06076 2.76018 2.60119 2.57066 2.33088 2.71126 2.06805 2.06309 2.06097 2.04560 2.04256 4.45551 2.64733 2.64736 2.63991 2.05414 2.64318 2.05267 2.64220 2.05254 2.64074 2.05285 2.04956 4.50108 2.04735 2.75068 2.68826 2.65864 2.60647 2.58885 2.69742 2.69723 2.61002 2.04889 2.67011 2.05186 2.67924 2.67392 2.21052 2.61026 2.05193 2.04878 1.97100 1.90980 1.87327 1.80321 2.01767 1.91979 1.92714 2.01502 2.13676 2.13010 1.98088 2.18238 2.11908 2.02769 1.93442 1.93667 1.84333 1.90892 1.91721 1.92256 2.09520 2.09044 1.94020 2.03307 1.54050 1.55516 2.07740 2.12512 2.08007 2.10376 2.08522 2.09420 2.09552 2.09057 2.09707 2.08785 2.09768 2.09765 2.09891 2.09615 2.08812 2.10022 2.08974 2.09322 2.30888 2.49292 1.60452 1.79766 1.73644 1.96628 2.05483 2.15346 2.02665 2.01305 1.95419 1.79033 1.81267 1.84488 2.06627 2.17607 2.03804 2.12674 2.07178 2.08452 2.10046 2.09559 2.08712 2.10472 2.07435 2.10405 2.10561 2.08475 2.09282 2.12073 2.09479 2.06760 2.47495 3.13485 3.14026 0.03219 -2.16973 2.07657 -0.11258 1.41928 -1.66843 -2.74716 0.44832 -0.55021 2.64527 -2.52063 0.65821 1.62626 -1.47808 -0.56694 2.61191 3.13942 0.04182 -0.05584 3.12975 -0.26959 -3.02008 1.48873 2.92941 0.17892 -1.59545 3.10465 -0.07915 1.18651 -0.93803 -3.02115 -1.02576 -3.01178 1.04310 1.09826 -0.88777 -3.11607 3.13215 1.14613 -1.08218 -3.09586 0.04110 0.00946 -3.13677 3.10125 -0.04073 -0.00303 3.13817 -0.00800 3.14106 3.13825 0.00413 0.00004 -3.13683 3.13413 -0.00274 0.00636 -3.13957 -3.13996 -0.00270 -0.00486 3.13712 3.14105 -0.00015 1.03023 -2.11174 0.22311 -0.49875 1.33295 -2.27512 -3.00741 -0.91240 1.19815 1.57071 -2.61746 -0.50691 -1.07393 1.02108 3.13163 -1.36815 1.69016 0.32950 -2.89537 2.95090 -0.27397 3.03368 -0.08954 -0.03122 3.12874 -3.03549 0.09414 0.02404 -3.12951 0.01569 -3.12013 3.13879 0.00296 1.21345 -1.91023 -3.12136 0.00802 0.01450 -3.13931 -0.01503 3.12973 3.11436 -0.02407 -0.00155 -3.13136 3.13686 0.00705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000754 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.297222e-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 1 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 25 26 27 27 28 28 28 32 32 33 33 34 34 35 35 36 38 38 39 2 40 3 9 15 4 8 5 7 6 16 17 18 19 20 27 10 14 11 21 12 22 13 23 14 24 25 26 27 28 32 29 30 31 33 39 34 40 35 41 36 38 37 39 42 43 1.4671 2.5118 1.494 1.5062 1.0905 1.4606 1.3765 1.3603 1.2334 1.4347 1.0944 1.0917 1.0906 1.0825 1.0809 2.3577 1.4009 1.4009 1.397 1.087 1.3987 1.0862 1.3982 1.0862 1.3974 1.0863 1.0846 2.382 1.0834 1.4556 1.4226 1.4069 1.3793 1.37 1.4274 1.4273 1.3812 1.0842 1.413 1.0858 1.4178 1.415 1.1698 1.3813 1.0858 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 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 14 25 8 8 8 26 26 28 27 27 27 29 29 30 27 27 33 32 32 34 33 33 35 34 34 36 35 35 39 32 32 38 1 1 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 25 26 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 38 38 38 39 39 39 40 40 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 27 20 27 27 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 26 27 26 28 32 28 32 32 29 30 31 30 31 31 33 39 39 34 40 40 35 41 41 36 38 38 39 42 42 38 43 43 33 112.9297 109.4237 107.3307 103.3165 115.6047 109.9955 110.4166 115.452 122.4274 122.0458 113.4961 125.0412 121.4139 116.178 110.8345 110.963 105.6152 109.3731 109.8483 110.1548 120.0458 119.7737 111.1658 116.4864 88.2639 89.104 119.0262 121.7611 119.1789 120.5365 119.4743 119.9887 120.0645 119.7811 120.153 119.6249 120.188 120.1866 120.2585 120.1006 119.6404 120.334 119.7333 119.9327 132.2956 142.8308 91.9298 102.998 99.4941 112.6599 117.7329 123.3837 116.1189 115.3388 111.9671 102.5782 103.8581 105.704 118.388 124.6799 116.7712 121.8533 118.7037 119.4347 120.3475 120.0684 119.5833 120.5914 118.8518 120.5531 120.6425 119.4475 119.9097 121.509 120.0228 118.4648 141.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 35 36 37 16 -1 179.6137 -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 40 40 40 2 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 9 13 14 25 25 25 8 8 8 26 26 26 32 32 32 8 8 26 26 28 28 27 27 39 39 27 27 33 33 32 32 40 40 32 34 33 33 41 41 34 34 36 36 35 35 42 1 1 1 1 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 14 14 25 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 38 38 38 2 2 2 40 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 27 27 27 27 27 27 27 27 27 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 25 25 26 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 33 33 33 33 39 39 39 39 34 34 34 34 40 40 35 35 35 35 38 38 38 38 39 39 39 3 9 15 33 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 27 19 20 27 6 6 16 17 18 26 28 32 26 28 32 26 28 32 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 26 26 27 8 28 32 29 30 31 29 30 31 29 30 31 33 39 33 39 33 39 34 40 34 40 38 43 38 43 35 41 35 41 1 1 36 38 36 38 39 42 39 42 32 43 32 1.8369 -124.325 118.9703 -6.4405 81.3253 -95.5869 -157.3932 25.6946 -31.5178 151.57 -144.4175 37.7154 93.1813 -84.6858 -32.4789 149.654 179.8721 2.3932 -3.2027 179.3184 -15.447 -173.0376 85.2973 167.8425 10.2519 -91.4132 177.883 -4.5356 67.9797 -53.7479 -173.1016 -58.7739 -172.5644 59.7624 62.9229 -50.8676 -178.5408 179.4563 65.6658 -62.0074 -177.3807 2.3539 0.5423 -179.7232 177.6898 -2.3325 -0.1742 179.8035 -0.4587 179.9698 179.8081 0.2366 0.0023 -179.7271 179.5721 -0.1572 0.3642 -179.884 -179.9064 -0.1546 -0.278 179.7443 179.969 -0.0086 59.0161 -121.0061 12.8007 -28.5793 76.3684 -130.3603 -172.3152 -52.2802 68.6454 89.9944 -149.9706 -29.045 -61.5313 58.5037 179.4293 -78.3841 96.846 18.8832 -165.8868 169.0774 -15.6925 173.8175 -5.1303 -1.7898 179.2624 -173.9224 5.3933 1.3776 -179.3067 0.9 -178.7701 179.8403 0.1702 69.5213 -109.4525 -178.8415 0.4601 0.8302 -179.8682 -0.8628 179.3191 178.4391 -1.379 -0.0875 -179.4134 179.7298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 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) -0.1005671270 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.000000 1.467149 0.000000 2.417121 1.494015 0.000000 3.148585 2.498225 1.460626 0.000000 4.331791 3.706523 2.359718 1.360334 0.000000 5.362253 4.870813 3.678735 2.372981 1.434740 0.000000 3.281220 2.831695 2.392419 1.233450 2.262965 2.648231 0.000000 3.313005 2.516412 1.376493 2.482284 2.735361 4.168438 3.625305 0.000000 2.395350 1.506197 2.538833 3.818298 4.871051 6.149360 4.267790 2.943240 0.000000 3.623883 2.505753 3.393636 4.503023 5.511485 6.726533 4.849135 3.777315 1.400908 0.000000 4.761390 3.797698 4.617360 5.818635 6.734582 7.998599 6.235370 4.716910 2.429564 1.396978 0.000000 4.986607 4.314747 5.114433 6.472401 7.340067 8.690192 7.007566 4.972481 2.809499 2.421924 1.398711 0.000000 4.176419 3.819495 4.593639 6.019048 6.876942 8.256715 6.620541 4.375727 2.427502 2.789723 2.417600 1.398195 0.000000 2.815475 2.540198 3.359257 4.757258 5.681232 7.028448 5.334778 3.337359 1.400923 2.416356 2.793792 2.424219 1.397417 0.000000 2.019593 1.090505 2.129671 2.590054 3.911218 4.861128 2.472489 3.358618 2.145645 2.649329 4.027422 4.803728 4.542886 3.383773 0.000000 5.793826 5.136847 4.081616 2.734305 2.091174 1.094365 2.718598 4.705982 6.380408 6.752554 8.029900 8.872661 8.597761 7.415894 4.919914 0.000000 5.221664 5.013759 3.997788 2.634499 2.090732 1.091741 2.586821 4.649381 6.415345 7.121300 8.446833 9.092565 8.555606 7.247818 4.964637 1.783867 0.000000 6.193583 5.702502 4.377816 3.249806 2.022452 1.090618 3.707647 4.569524 6.892886 7.481810 8.686379 9.312969 8.852910 7.670724 5.809734 1.788174 1.789374 0.000000 3.565272 2.754396 2.135087 3.454540 3.800955 5.235458 4.513645 1.082484 2.589116 3.362417 4.040539 4.099821 3.495509 2.678250 3.692805 5.721299 5.727001 5.613033 0.000000 4.263724 3.490994 2.130882 2.711754 2.399415 3.755957 3.942314 1.080878 3.986835 4.685535 5.576643 5.858123 5.320658 4.372746 4.212057 4.353273 4.386487 3.922437 1.839485 0.000000 3.956661 2.692604 3.463913 4.275184 5.292229 6.366664 4.450473 4.073184 2.154681 1.087005 2.156648 3.406772 3.876725 3.400653 2.432809 6.227543 6.794629 7.174819 3.895543 4.869013 0.000000 5.707871 4.658616 5.422917 6.510694 7.390046 8.590816 6.861584 5.547559 3.410745 2.153790 1.086225 2.159308 3.404163 3.879997 4.716143 8.503779 9.100089 9.277701 4.909548 6.321785 2.479812 0.000000 6.040678 5.400815 6.165334 7.528973 8.352754 9.712532 8.079774 5.930381 3.895655 3.407042 2.159623 1.086157 2.159144 3.408726 5.869345 9.882271 10.146968 10.302034 4.994859 6.758354 4.304991 2.490496 0.000000 4.825229 4.690674 5.386085 6.826806 7.618577 9.014045 7.476674 5.022996 3.408495 3.876027 3.403992 2.158365 1.086319 2.152760 5.488031 9.439747 9.278606 9.552293 4.094882 5.913314 4.963024 4.304999 2.489145 0.000000 2.534679 2.752966 3.407106 4.743528 5.605862 6.926269 5.352438 3.322173 2.155470 3.400130 3.878370 3.405660 2.154442 1.084581 3.718030 7.453253 7.032971 7.524785 2.797620 4.322396 4.297265 4.964578 4.302807 2.475853 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3.461469 2.524187 3.053375 3.342002 3.060461 4.392948 1.427310 2.431068 2.801306 2.429501 3.723964 4.844056 1.381294 0.000000 2.511818 3.366494 3.078973 3.277579 3.817773 4.629784 3.687558 3.476528 4.421286 5.730821 6.830069 6.875660 5.830347 4.493444 4.016117 5.453958 4.262511 5.177855 4.072698 3.959979 6.049755 7.817697 7.888077 6.211337 3.760447 2.389469 2.643443 4.081740 4.736515 4.925172 4.792518 2.167868 1.084226 2.134243 3.403968 4.590648 5.650564 3.878224 3.415454 0.000000 4.397737 5.104075 4.584470 3.921339 4.063840 4.066158 3.879697 5.183064 6.453585 7.603612 8.856984 9.116094 8.184268 6.808242 5.355104 4.905574 3.216362 4.527825 6.054984 5.306604 7.644934 9.750645 10.166507 8.640953 6.174664 4.700875 4.587352 5.923876 6.389951 6.444210 6.917535 3.435906 2.142271 1.085795 2.165695 2.684831 3.509155 3.419710 3.887084 2.458012 0.000000 7.112597 7.201820 5.936069 5.444646 4.478360 4.423740 6.164729 5.573819 8.216216 9.236445 10.274393 10.405423 9.517968 8.383191 7.765557 5.459294 4.340169 3.809681 6.390855 4.909675 9.353230 11.111858 11.325489 9.837425 7.797479 5.560268 4.659125 5.092319 5.157762 4.802106 6.449558 3.432079 3.879797 3.418484 2.166079 2.683811 3.507104 1.085833 2.140740 4.964018 4.317131 0.000000 6.139459 6.100925 4.870159 4.995686 4.244453 4.929511 6.039688 4.040636 6.747531 7.773543 8.596460 8.523878 7.605942 6.657386 6.913064 5.938381 5.149049 4.541644 4.566109 3.408586 8.103341 9.466726 9.347560 7.810220 6.086636 3.835510 2.790531 2.766879 2.900208 2.423912 4.112710 2.182003 3.424027 3.885307 3.401650 4.582257 5.638971 2.123892 1.084167 4.327028 4.971044 2.439501 0.000000 0.2779793 0.1349155 0.1040898 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= 593 RedAO= T EigKep= 1.01D-06 NBF= 593 NBsUse= 592 1.00D-06 EigRej= 6.90D-07 NBFU= 592 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= 579 580 581 581 584 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1376.62194482001 -1376.62194481996 0.000000000051 -1376.62194482012 -0.000000000156 -1376.62194482002 0.000000000100 -1376.62194482019 -0.000000000174 -1376.62194482 5 1.364352589757e+03 -8.276768923111e+03 3.019311398048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=15615257397. IVT= 1074021 IEndB= 1074021 NGot= 26843545600 MDV= 11333080199 LenX= 11333080199 LenY= 11332727957 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= 176121 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 26843544574 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=15614201857. 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= 176121 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.84D-14 1.00D-09 XBig12= 6.09D+02 1.88D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.84D-14 1.00D-09 XBig12= 6.80D+01 1.04D+00. 129 vectors produced by pass 2 Test12= 4.84D-14 1.00D-09 XBig12= 8.25D-01 5.25D-02. 129 vectors produced by pass 3 Test12= 4.84D-14 1.00D-09 XBig12= 4.95D-03 5.30D-03. 129 vectors produced by pass 4 Test12= 4.84D-14 1.00D-09 XBig12= 1.43D-05 2.53D-04. 126 vectors produced by pass 5 Test12= 4.84D-14 1.00D-09 XBig12= 2.45D-08 1.12D-05. 40 vectors produced by pass 6 Test12= 4.84D-14 1.00D-09 XBig12= 3.02D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 4.84D-14 1.00D-09 XBig12= 8.02D-14 1.92D-08. 3 vectors produced by pass 8 Test12= 4.84D-14 1.00D-09 XBig12= 1.42D-14 1.09D-08. 3 vectors produced by pass 9 Test12= 4.84D-14 1.00D-09 XBig12= 8.92D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 820 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 433.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.189 -70.691 345.148 45.218 -47.299 568.678 424.470 -87.962 391.257 53.450 -59.118 571.718 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT65449.500S Tue Apr 8 17:53:42 2025 -19.12057 -14.33689 -10.42397 -10.29786 -10.25946 -10.23628 -10.22202 -10.21033 -10.20343 -10.20046 -10.19815 -10.19754 -10.19735 -10.19285 -10.19232 -10.19209 -10.19149 -10.19052 -10.18267 -10.17945 -10.17679 -10.16876 -1.29018 -1.21289 -1.19685 -1.16354 -1.08306 -0.99248 -0.90777 -0.86040 -0.85834 -0.80719 -0.79414 -0.75681 -0.74678 -0.74601 -0.73894 -0.70685 -0.67867 -0.66417 -0.61992 -0.61098 -0.60752 -0.60508 -0.57909 -0.57571 -0.56913 -0.54251 -0.53682 -0.52191 -0.51319 -0.50257 -0.48133 -0.47296 -0.46637 -0.46313 -0.45831 -0.45778 -0.45530 -0.44330 -0.43656 -0.43588 -0.43361 -0.43010 -0.41784 -0.41716 -0.41465 -0.41099 -0.40689 -0.39856 -0.39221 -0.38859 -0.38511 -0.38224 -0.37890 -0.36991 -0.36627 -0.35877 -0.34692 -0.34517 -0.34358 -0.34034 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4.86222 4.89012 4.96449 5.84906 6.33408 6.63159 7.09452 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 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 H C C F F F C C C C C N C C H H H H -0.359099 0.066654 0.421048 -0.289898 -0.233965 -0.100575 -0.492716 -0.462256 0.037849 -0.126664 -0.223539 -0.094904 -0.299393 0.050412 0.147459 0.156334 0.162927 0.154562 0.173542 0.178387 0.154057 0.158552 0.156402 0.156897 0.153313 0.157953 -0.451323 1.001528 -0.368956 -0.337582 -0.337178 0.460718 -0.370279 -0.132282 0.426859 -0.114855 -0.671513 -0.245727 -0.277351 0.142138 0.157229 0.163297 0.151936 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 27 28 29 30 31 32 33 34 35 36 37 38 39 F C C C O C O C C C C C C C C C F F F C C C C C N C C -0.359099 0.214114 0.421048 -0.289898 -0.233965 0.373248 -0.492716 -0.110326 0.037849 0.027394 -0.064986 0.061498 -0.142496 0.203726 -0.293370 1.001528 -0.368956 -0.337582 -0.337178 0.460718 -0.228141 0.024947 0.426859 -0.114855 -0.671513 -0.082430 -0.125416 -1.00000 1.83749940e+00 2.49946108e-01 -9.29672996e+00 3.87188921e+02 -7.06908687e+01 3.45148280e+02 4.52184273e+01 -4.72990022e+01 5.68677680e+02 -193.9045 -17.5304 -13.0385 -7.1147 -0.0004 0.0005 0.0006 14.6368 15.5390 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 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 -193.9042 11.5774 15.0791 30.7131 44.6874 51.9700 63.3378 69.9897 73.1644 83.9039 94.9083 102.0269 110.8454 120.4204 145.4509 171.6572 179.9691 182.9558 212.9533 246.1063 259.7223 278.9662 296.2583 304.6409 323.9697 374.2586 389.3950 394.0043 413.2696 420.2843 468.4342 477.9302 491.3187 528.1070 539.9656 545.9305 553.0602 569.8685 572.7190 610.9977 631.1548 644.5460 669.0243 681.6151 697.7513 710.7720 722.9704 751.4995 758.7070 770.5857 799.3999 821.9196 824.4883 832.4559 843.3540 859.4137 862.0359 874.7605 889.0030 914.3607 938.5495 965.2881 976.5661 978.6704 990.9647 1001.3674 1007.5533 1015.9085 1017.8965 1032.6704 1043.7886 1050.1791 1101.6912 1147.2909 1159.0290 1167.9915 1172.5389 1185.1556 1193.0740 1206.8688 1218.1859 1223.1545 1252.6569 1256.4457 1290.2183 1324.5346 1334.3116 1351.5785 1354.6769 1359.3398 1393.1521 1413.8022 1443.7975 1467.3287 1481.5136 1483.9034 1484.1786 1485.2369 1530.3612 1539.6318 1553.0267 1566.4512 1630.4764 1636.2351 1652.5012 1681.1728 2270.1644 3056.6966 3127.1500 3133.9026 3167.7491 3181.0653 3188.1654 3193.0144 3196.1280 3196.5743 3197.5839 3206.8381 3213.4021 3215.6582 3217.4236 3218.3325 3289.6098 11.2566 7.3677 6.0237 6.6482 8.1366 6.1290 5.2142 6.0870 5.7700 10.3667 7.4125 4.7766 9.3024 5.6080 3.2482 8.3336 6.0431 1.2411 5.1759 6.5669 5.7243 5.9909 9.0707 7.3310 4.6139 3.4877 8.4830 5.8198 2.9124 3.1213 10.0375 4.3155 4.3049 8.4101 8.4664 4.9242 4.5580 5.7835 7.2349 5.7022 6.3442 8.7126 9.6288 1.8422 1.9923 1.6870 3.7388 3.2892 3.5389 2.4389 6.9734 1.3408 3.2819 2.0237 2.9863 3.0482 1.4040 5.0323 2.2803 5.8147 1.5087 1.2811 1.3465 2.5485 1.3681 1.3909 1.2826 5.9656 2.9009 2.5975 5.9637 2.1248 1.5652 1.4476 2.9830 1.3654 1.0863 1.5504 1.1283 1.8145 2.0134 1.9374 2.4183 1.7956 2.9353 1.4295 1.7772 1.5857 2.5418 3.0747 2.2990 1.5490 2.5476 1.0904 2.1781 1.1254 3.1331 1.1326 2.3177 2.5289 5.0915 2.8126 5.7175 5.6035 5.7652 10.4230 12.6646 1.0327 1.0857 1.1034 1.1065 1.0870 1.0883 1.0589 1.0890 1.0927 1.0892 1.0962 1.0896 1.0934 1.0942 1.0926 1.1168 0.2494 0.0006 0.0008 0.0037 0.0096 0.0098 0.0123 0.0176 0.0182 0.0430 0.0393 0.0293 0.0673 0.0479 0.0405 0.1447 0.1153 0.0245 0.1383 0.2343 0.2275 0.2747 0.4691 0.4009 0.2853 0.2878 0.7578 0.5323 0.2931 0.3248 1.2977 0.5808 0.6123 1.3820 1.4544 0.8647 0.8214 1.1066 1.3982 1.2542 1.4890 2.1326 2.5392 0.5043 0.5715 0.5022 1.1514 1.0945 1.2002 0.8533 2.6256 0.5337 1.3144 0.8263 1.2514 1.3265 0.6147 2.2688 1.0618 2.8642 0.7830 0.7033 0.7566 1.4382 0.7916 0.8217 0.7672 3.6276 1.7709 1.6320 3.8282 1.3807 1.1193 1.1227 2.3610 1.0975 0.8800 1.2831 0.9463 1.5571 1.7604 1.7078 2.2358 1.6701 2.8789 1.4776 1.8642 1.7067 2.7483 3.3474 2.6290 1.8243 3.1289 1.3832 2.8166 1.4601 4.0663 1.4720 3.1982 3.5319 7.2352 4.0663 8.9554 8.8390 9.2758 17.3568 38.4554 5.6849 6.2556 6.3847 6.5417 6.4809 6.5174 6.3609 6.5545 6.5781 6.5616 6.6421 6.6291 6.6612 6.6737 6.6679 7.1205 884.7525 0.4597 0.3403 1.3040 1.2222 2.9019 3.5861 1.5326 7.4510 1.9174 3.7064 5.8454 12.2574 13.9778 10.7639 7.0153 4.6574 4.4430 23.0143 10.6630 6.4061 41.7781 5.8248 2.5398 15.6152 8.8004 138.9971 36.3639 0.1415 1.6208 7.3411 29.5159 3.7176 84.2983 44.3938 49.9135 41.7910 50.0357 6.8460 28.5033 5.0958 5.1646 4.3707 281.5282 171.2801 99.0213 23.3971 25.9311 86.7142 37.7722 443.3126 8.7831 90.6990 291.2739 16.4730 94.2728 25.6762 312.3059 26.2205 592.2959 9.3229 1.7134 0.7934 69.5461 0.1501 101.4846 1.3961 1.7327 13.1379 12.4465 251.7535 9.6069 11.2483 43.2736 318.0517 49.1763 0.4896 1059.6831 1.3547 420.1000 416.3793 34.7947 60.2819 114.4615 140.1141 10.3174 7.3841 97.8860 90.2727 0.9468 212.6370 124.9142 591.5647 19.0499 16.1054 36.3000 54.5509 19.3423 7.6495 481.4963 24.6686 231.1064 10.5695 803.0842 7.6314 1004.1263 1318.1466 67.8570 24.8235 40.5210 20.2502 5.2166 1.8010 18.2834 8.4076 32.7409 8.3051 32.0857 0.2082 18.7898 1.2019 12.5024 0.6584 0.10 0.08 0.04 0.03 -0.08 -0.08 0.14 -0.02 -0.12 0.09 -0.05 0.02 0.05 -0.05 -0.03 0.02 -0.02 0.03 -0.02 -0.07 0.04 0.49 -0.01 -0.34 0.01 -0.04 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